Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT m in EXO AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=120,recorrect=never,calcall) am1 geom=connectivity, g enchk ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=120,44=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=700000,71=2,135=40,140=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=120,44=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=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=120,44=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 1.2526 1.30857 0.045 H 1.09463 2.39442 -0.05947 C 2.1881 0.65009 -0.75222 H 2.79698 1.20533 -1.48012 C 2.18706 -0.74665 -0.75111 H 2.79503 -1.30401 -1.47816 C 1.21207 -1.38226 0.01859 H 1.05208 -2.46799 -0.08407 C 0.84612 -0.80652 1.35134 H -0.16516 -1.1901 1.65728 H 1.57249 -1.1763 2.12845 C 0.84777 0.71556 1.3503 H -0.16239 1.10183 1.65649 H 1.57563 1.08476 2.12629 C -0.13497 -0.67894 -0.98302 H 0.22353 -1.32124 -1.79087 C -0.17286 0.75123 -1.01191 H 0.18571 1.39295 -1.82021 C -1.30661 -1.09297 -0.15016 C -1.30555 1.18663 -0.15044 O -1.76809 -2.17162 0.18634 O -1.76602 2.2658 0.18574 O -1.95806 0.04717 0.36231 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 = 120 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 1.252596 1.308571 0.044997 2 1 0 1.094631 2.394422 -0.059471 3 6 0 2.188096 0.650090 -0.752216 4 1 0 2.796984 1.205330 -1.480118 5 6 0 2.187056 -0.746655 -0.751112 6 1 0 2.795033 -1.304009 -1.478155 7 6 0 1.212066 -1.382263 0.018587 8 1 0 1.052077 -2.467993 -0.084075 9 6 0 0.846121 -0.806519 1.351342 10 1 0 -0.165158 -1.190105 1.657282 11 1 0 1.572494 -1.176304 2.128448 12 6 0 0.847771 0.715555 1.350301 13 1 0 -0.162390 1.101828 1.656491 14 1 0 1.575632 1.084764 2.126290 15 6 0 -0.134975 -0.678940 -0.983021 16 1 0 0.223533 -1.321240 -1.790866 17 6 0 -0.172859 0.751235 -1.011912 18 1 0 0.185706 1.392955 -1.820211 19 6 0 -1.306613 -1.092969 -0.150161 20 6 0 -1.305551 1.186626 -0.150439 21 8 0 -1.768095 -2.171617 0.186343 22 8 0 -1.766025 2.265805 0.185737 23 8 0 -1.958065 0.047170 0.362305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102243 0.000000 3 C 1.394384 2.172155 0.000000 4 H 2.172963 2.515986 1.099490 0.000000 5 C 2.393942 3.396781 1.396746 2.171107 0.000000 6 H 3.394802 4.310733 2.171143 2.509341 1.099487 7 C 2.691269 3.779317 2.382694 3.384335 1.395364 8 H 3.784086 4.862664 3.385173 4.299645 2.167054 9 C 2.519001 3.506875 2.889215 3.983788 2.494394 10 H 3.294370 4.169310 3.837943 4.935147 3.395574 11 H 3.258482 4.214905 3.465964 4.493696 2.975592 12 C 1.489755 2.206126 2.494260 3.471395 2.889235 13 H 2.154493 2.489061 3.395692 4.313574 3.838403 14 H 2.118070 2.593090 2.974870 3.809516 3.465166 15 C 2.632940 3.436630 2.686307 3.520505 2.334564 16 H 3.368274 4.190785 2.970596 3.619774 2.294919 17 C 1.860000 2.283361 2.377347 3.040622 2.807291 18 H 2.150436 2.220199 2.387891 2.640007 3.118702 19 C 3.514972 4.235102 3.951419 4.887788 3.561853 20 C 2.568497 2.688479 3.585467 4.312677 4.036915 21 O 4.610451 5.394843 4.949178 5.917838 4.307267 22 O 3.169885 2.874025 4.373255 4.971994 5.057612 23 O 3.464124 3.873814 4.335472 5.229373 4.364846 6 7 8 9 10 6 H 0.000000 7 C 2.179942 0.000000 8 H 2.517184 1.102246 0.000000 9 C 3.471571 1.497208 2.205297 0.000000 10 H 4.313545 2.149184 2.479311 1.124021 0.000000 11 H 3.810314 2.150312 2.614298 1.126167 1.800451 12 C 3.983796 2.511377 3.497736 1.522075 2.179863 13 H 4.935626 3.277586 4.153086 2.179908 2.291935 14 H 4.492794 3.265091 4.216860 2.170180 2.902645 15 C 3.036579 1.820000 2.327640 2.535365 2.689498 16 H 2.590501 2.062775 2.216904 3.244383 3.472463 17 C 3.640026 2.744405 3.567181 3.008303 3.300523 18 H 3.768182 3.483738 4.321075 3.915684 4.346063 19 C 4.316434 2.540848 2.731021 2.640232 2.139907 20 C 4.978039 3.600854 4.349604 3.295096 3.196435 21 O 4.934109 3.087487 2.848566 3.170936 2.386720 22 O 6.026222 4.712256 5.515735 4.197751 4.083078 23 O 5.273036 3.494445 3.947943 3.093612 2.534231 11 12 13 14 15 11 H 0.000000 12 C 2.170223 0.000000 13 H 2.902146 1.124004 0.000000 14 H 2.261071 1.126169 1.800478 0.000000 15 C 3.583861 2.890466 3.184165 3.962908 0.000000 16 H 4.147496 3.795410 4.231367 4.791778 1.092562 17 C 4.077195 2.573520 2.691356 3.607876 1.430968 18 H 4.910822 3.308979 3.506192 4.195443 2.257536 19 C 3.672636 3.188027 3.064371 4.269904 1.495932 20 C 4.365765 2.666631 2.139860 3.673565 2.354522 21 O 3.990232 4.066118 3.931293 5.054495 2.502515 22 O 5.173774 3.254444 2.467712 4.040702 3.563403 23 O 4.132915 3.048866 2.451870 4.083534 2.379243 16 17 18 19 20 16 H 0.000000 17 C 2.249232 0.000000 18 H 2.714617 1.092575 0.000000 19 C 2.255076 2.330043 3.346028 0.000000 20 C 3.364296 1.488184 2.248234 2.279595 0.000000 21 O 2.932419 3.538878 4.533186 1.220525 3.406635 22 O 4.553261 2.503290 2.931714 3.406648 1.220524 23 O 3.356793 2.360326 3.342195 1.409584 1.409624 21 22 23 21 O 0.000000 22 O 4.437423 0.000000 23 O 2.233846 2.233920 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2591232 0.9995989 0.7313815 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.5494115093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.454536088032E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.25D-04 Max=4.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.23D-05 Max=3.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.03D-06 Max=6.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.19D-07 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.72D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=2.47D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=3.68D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.60068 -1.47105 -1.45116 -1.37017 -1.21863 Alpha occ. eigenvalues -- -1.21662 -1.19359 -0.96766 -0.90030 -0.88048 Alpha occ. eigenvalues -- -0.83634 -0.81048 -0.69205 -0.67495 -0.66274 Alpha occ. eigenvalues -- -0.65289 -0.63209 -0.59618 -0.57421 -0.56970 Alpha occ. eigenvalues -- -0.56333 -0.55527 -0.54149 -0.53340 -0.52253 Alpha occ. eigenvalues -- -0.49200 -0.47145 -0.45804 -0.45332 -0.44990 Alpha occ. eigenvalues -- -0.43550 -0.42700 -0.37854 -0.36256 Alpha virt. eigenvalues -- -0.01915 0.00767 0.02376 0.05373 0.06363 Alpha virt. eigenvalues -- 0.07838 0.08876 0.10166 0.11240 0.11491 Alpha virt. eigenvalues -- 0.11966 0.12587 0.12710 0.13073 0.14049 Alpha virt. eigenvalues -- 0.14376 0.14471 0.14686 0.15364 0.15470 Alpha virt. eigenvalues -- 0.15660 0.16177 0.17041 0.17928 0.18704 Alpha virt. eigenvalues -- 0.19066 0.22335 0.22667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.046846 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863469 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.168970 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858361 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163513 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857544 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.048484 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861608 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165973 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.887560 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.898401 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168004 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.887508 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.898426 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.197935 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836236 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.211717 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831673 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677847 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.672300 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.269836 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.266839 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260950 Mulliken charges: 1 1 C -0.046846 2 H 0.136531 3 C -0.168970 4 H 0.141639 5 C -0.163513 6 H 0.142456 7 C -0.048484 8 H 0.138392 9 C -0.165973 10 H 0.112440 11 H 0.101599 12 C -0.168004 13 H 0.112492 14 H 0.101574 15 C -0.197935 16 H 0.163764 17 C -0.211717 18 H 0.168327 19 C 0.322153 20 C 0.327700 21 O -0.269836 22 O -0.266839 23 O -0.260950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089685 3 C -0.027331 5 C -0.021058 7 C 0.089908 9 C 0.048066 12 C 0.046062 15 C -0.034170 17 C -0.043390 19 C 0.322153 20 C 0.327700 21 O -0.269836 22 O -0.266839 23 O -0.260950 APT charges: 1 1 C -0.046846 2 H 0.136531 3 C -0.168970 4 H 0.141639 5 C -0.163513 6 H 0.142456 7 C -0.048484 8 H 0.138392 9 C -0.165973 10 H 0.112440 11 H 0.101599 12 C -0.168004 13 H 0.112492 14 H 0.101574 15 C -0.197935 16 H 0.163764 17 C -0.211717 18 H 0.168327 19 C 0.322153 20 C 0.327700 21 O -0.269836 22 O -0.266839 23 O -0.260950 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.089685 3 C -0.027331 5 C -0.021058 7 C 0.089908 9 C 0.048066 12 C 0.046062 15 C -0.034170 17 C -0.043390 19 C 0.322153 20 C 0.327700 21 O -0.269836 22 O -0.266839 23 O -0.260950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9493 Y= -0.0737 Z= -1.9427 Tot= 5.3174 N-N= 4.815494115093D+02 E-N=-8.644816215691D+02 KE=-4.747548868616D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.144 -1.898 103.561 -5.926 -0.441 46.610 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.070028092 0.005479465 -0.004081901 2 1 0.009243853 0.007653916 0.006774269 3 6 0.060930893 -0.057100365 -0.022880072 4 1 0.002895861 0.000320237 0.002657772 5 6 0.063026916 0.060193171 -0.023891067 6 1 0.002560989 -0.000528062 0.002973933 7 6 -0.065123038 0.007523441 0.007864889 8 1 0.004072164 -0.006188884 0.003639980 9 6 0.014489417 -0.001226087 0.016635721 10 1 0.003090581 -0.000352058 0.006766228 11 1 -0.000477808 0.000335764 -0.001105736 12 6 0.015523443 0.001096730 0.020206989 13 1 0.003001430 0.000205138 0.005677783 14 1 -0.000724911 -0.000960294 0.001591345 15 6 0.003762069 -0.062341926 0.021165229 16 1 -0.021675759 0.001649682 -0.025778398 17 6 0.032281815 0.052114898 0.029283373 18 1 -0.017073662 -0.002403697 -0.019839666 19 6 -0.017474561 -0.000158425 -0.010477961 20 6 -0.019498401 -0.003394060 -0.013177666 21 8 -0.002992762 -0.001699789 -0.000802768 22 8 -0.000235722 0.000969813 -0.000161926 23 8 0.000425287 -0.001188610 -0.003040348 ------------------------------------------------------------------- Cartesian Forces: Max 0.070028092 RMS 0.023560092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2678 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 1.288315 1.298800 0.032315 2 1 0 1.147318 2.388681 -0.062845 3 6 0 2.244336 0.643515 -0.754130 4 1 0 2.862262 1.203997 -1.469794 5 6 0 2.243372 -0.749479 -0.752877 6 1 0 2.860141 -1.312353 -1.467571 7 6 0 1.249670 -1.380449 0.007241 8 1 0 1.102439 -2.469568 -0.088643 9 6 0 0.899588 -0.811062 1.349793 10 1 0 -0.110480 -1.194326 1.660238 11 1 0 1.630608 -1.182871 2.120567 12 6 0 0.901094 0.711087 1.348501 13 1 0 -0.107681 1.096676 1.660278 14 1 0 1.634420 1.082486 2.117281 15 6 0 -0.070572 -0.688966 -0.972685 16 1 0 0.268628 -1.318415 -1.800094 17 6 0 -0.105871 0.750422 -0.999319 18 1 0 0.230084 1.379778 -1.828393 19 6 0 -1.253667 -1.097772 -0.150646 20 6 0 -1.251940 1.181797 -0.150144 21 8 0 -1.716121 -2.176136 0.184997 22 8 0 -1.713768 2.260814 0.184259 23 8 0 -1.905541 0.042472 0.359466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103076 0.000000 3 C 1.400668 2.174150 0.000000 4 H 2.177758 2.514760 1.099157 0.000000 5 C 2.392511 3.394927 1.392995 2.170959 0.000000 6 H 3.396824 4.313313 2.171091 2.516352 1.099099 7 C 2.679645 3.771171 2.380226 3.385475 1.401195 8 H 3.774888 4.858525 3.382025 4.301120 2.168327 9 C 2.517613 3.506461 2.889746 3.982790 2.496151 10 H 3.289748 4.170014 3.840833 4.938244 3.400240 11 H 3.261389 4.213887 3.460670 4.483838 2.969847 12 C 1.492546 2.206093 2.495981 3.468707 2.889767 13 H 2.154048 2.492680 3.400986 4.316182 3.841751 14 H 2.124539 2.587734 2.968113 3.793345 3.459007 15 C 2.609179 3.432635 2.679939 3.525896 2.325148 16 H 3.353699 4.187206 2.974329 3.632987 2.306504 17 C 1.818994 2.265250 2.365380 3.039226 2.798103 18 H 2.142112 2.230777 2.398611 2.662302 3.121505 19 C 3.498386 4.234123 3.953770 4.896852 3.565567 20 C 2.549485 2.687123 3.588661 4.320721 4.038603 21 O 4.596208 5.394281 4.951527 5.926654 4.311908 22 O 3.156114 2.874582 4.377535 4.979238 5.059550 23 O 3.447623 3.873370 4.338528 5.237106 4.367834 6 7 8 9 10 6 H 0.000000 7 C 2.184794 0.000000 8 H 2.515971 1.103201 0.000000 9 C 3.468804 1.499735 2.204743 0.000000 10 H 4.315288 2.148732 2.481129 1.124057 0.000000 11 H 3.795162 2.156455 2.610587 1.125489 1.800950 12 C 3.982767 2.508985 3.496068 1.522150 2.179693 13 H 4.939112 3.272778 4.152254 2.179553 2.291004 14 H 4.482055 3.265938 4.214997 2.171299 2.904727 15 C 3.036873 1.783659 2.308252 2.519925 2.681281 16 H 2.612766 2.057364 2.224737 3.252276 3.483248 17 C 3.643011 2.718688 3.557764 2.994580 3.294740 18 H 3.780867 3.468134 4.313374 3.917764 4.348855 19 C 4.324783 2.524189 2.727068 2.640080 2.143712 20 C 4.986543 3.584400 4.345037 3.293989 3.197870 21 O 4.941587 3.075814 2.846974 3.172083 2.391311 22 O 6.034626 4.698095 5.511988 4.198156 4.084977 23 O 5.280657 3.479098 3.944501 3.094837 2.538488 11 12 13 14 15 11 H 0.000000 12 C 2.171487 0.000000 13 H 2.903420 1.124059 0.000000 14 H 2.265363 1.125490 1.801102 0.000000 15 C 3.564571 2.879616 3.181570 3.948789 0.000000 16 H 4.152703 3.799018 4.236560 4.793280 1.093557 17 C 4.060379 2.554953 2.682042 3.584979 1.440068 18 H 4.911509 3.315125 3.516398 4.198677 2.258834 19 C 3.672151 3.187853 3.067300 4.270605 1.497526 20 C 4.365417 2.665156 2.143409 3.671805 2.360500 21 O 3.991692 4.066892 3.933806 5.057516 2.501947 22 O 5.176206 3.254937 2.472522 4.041707 3.569288 23 O 4.136096 3.049989 2.456778 4.086914 2.382591 16 17 18 19 20 16 H 0.000000 17 C 2.249795 0.000000 18 H 2.698616 1.093763 0.000000 19 C 2.255380 2.335274 3.339851 0.000000 20 C 3.359393 1.490187 2.247690 2.279570 0.000000 21 O 2.935218 3.544045 4.526144 1.220406 3.406391 22 O 4.547354 2.503492 2.933523 3.406458 1.220405 23 O 3.353017 2.363536 3.337066 1.409011 1.408885 21 22 23 21 O 0.000000 22 O 4.436951 0.000000 23 O 2.233505 2.233498 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2628039 1.0018445 0.7320640 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.8573246307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.100255 -0.008851 -0.002208 Rot= 1.000000 0.000001 0.000008 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.558899210358E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.73D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.17D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=9.57D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.60D-06 Max=4.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.73D-07 Max=1.28D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.46D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.07D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=4.20D-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 -0.073796527 0.004064602 -0.007203430 2 1 0.009218875 0.007534535 0.006713877 3 6 0.061485302 -0.056813977 -0.022708676 4 1 0.003116733 0.000367738 0.002993503 5 6 0.063585058 0.059944287 -0.023692649 6 1 0.002780176 -0.000581638 0.003314125 7 6 -0.068254079 0.009206379 0.005228811 8 1 0.004005775 -0.006068941 0.003561300 9 6 0.014549774 -0.001178507 0.016467870 10 1 0.003140226 -0.000340893 0.006869418 11 1 -0.000365459 0.000290005 -0.001295468 12 6 0.015555365 0.001190091 0.019969949 13 1 0.003055178 0.000195800 0.005797590 14 1 -0.000602990 -0.000900572 0.001369269 15 6 0.006329705 -0.063221676 0.023636400 16 1 -0.021851379 0.001978884 -0.025676559 17 6 0.035663187 0.052723303 0.032443531 18 1 -0.017276093 -0.002772030 -0.019681896 19 6 -0.017423992 -0.000182124 -0.010231111 20 6 -0.019261719 -0.003435909 -0.012735745 21 8 -0.003365746 -0.001629640 -0.000955107 22 8 -0.000523568 0.000833727 -0.000392177 23 8 0.000236200 -0.001203443 -0.003792824 ------------------------------------------------------------------- Cartesian Forces: Max 0.073796527 RMS 0.024091582 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 = 0.000032545 at pt -1 Maximum DWI gradient std dev = 0.006700410 at pt -1 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23697 NET REACTION COORDINATE UP TO THIS POINT = 0.23697 # 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 1.277799 1.301347 0.033633 2 1 0 1.176314 2.402890 -0.041922 3 6 0 2.256988 0.632603 -0.758376 4 1 0 2.868645 1.205554 -1.466866 5 6 0 2.256159 -0.737741 -0.757425 6 1 0 2.865667 -1.314496 -1.464017 7 6 0 1.239744 -1.380247 0.010722 8 1 0 1.117397 -2.479555 -0.076321 9 6 0 0.903038 -0.811301 1.354425 10 1 0 -0.102820 -1.195204 1.678574 11 1 0 1.631475 -1.182496 2.122592 12 6 0 0.904978 0.711267 1.354122 13 1 0 -0.100585 1.097276 1.675250 14 1 0 1.632950 1.079505 2.126204 15 6 0 -0.072975 -0.702419 -0.972557 16 1 0 0.205068 -1.306537 -1.857060 17 6 0 -0.102077 0.761607 -0.997272 18 1 0 0.180815 1.368372 -1.873615 19 6 0 -1.258373 -1.097830 -0.153674 20 6 0 -1.257256 1.181083 -0.154276 21 8 0 -1.716486 -2.176676 0.185001 22 8 0 -1.713647 2.261142 0.184376 23 8 0 -1.905377 0.042251 0.359534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108785 0.000000 3 C 1.425941 2.194328 0.000000 4 H 2.188941 2.515564 1.097430 0.000000 5 C 2.396005 3.397289 1.370345 2.157508 0.000000 6 H 3.406892 4.323797 2.158614 2.520053 1.097004 7 C 2.681962 3.784035 2.382827 3.394547 1.426872 8 H 3.785900 4.882921 3.383695 4.310511 2.189657 9 C 2.519567 3.515037 2.895163 3.986351 2.509234 10 H 3.293130 4.188385 3.853349 4.948438 3.421717 11 H 3.264707 4.212752 3.462056 4.485262 2.980358 12 C 1.493613 2.210011 2.509336 3.472503 2.895503 13 H 2.153252 2.506747 3.420031 4.324459 3.852199 14 H 2.134057 2.580821 2.984953 3.801707 3.464980 15 C 2.617649 3.474153 2.693861 3.540879 2.339315 16 H 3.395075 4.242392 3.029479 3.682050 2.395767 17 C 1.805033 2.289276 2.374637 3.040197 2.804790 18 H 2.201241 2.327303 2.468928 2.723304 3.160482 19 C 3.496185 4.265587 3.964572 4.905337 3.584148 20 C 2.544853 2.725380 3.607724 4.329728 4.048426 21 O 4.591873 5.421458 4.956865 5.932248 4.329042 22 O 3.145264 2.902271 4.393958 4.983800 5.063561 23 O 3.438625 3.902640 4.350117 5.242165 4.378854 6 7 8 9 10 6 H 0.000000 7 C 2.196088 0.000000 8 H 2.517838 1.109514 0.000000 9 C 3.471128 1.497534 2.208179 0.000000 10 H 4.324584 2.149058 2.493620 1.124369 0.000000 11 H 3.795315 2.156978 2.604200 1.121823 1.790278 12 C 3.986216 2.508230 3.503231 1.522569 2.180724 13 H 4.946745 3.271889 4.164756 2.180104 2.292483 14 H 4.487818 3.268066 4.217086 2.168770 2.896131 15 C 3.041675 1.774689 2.319145 2.525727 2.696706 16 H 2.689485 2.136492 2.319341 3.323560 3.550760 17 C 3.651788 2.721043 3.583349 3.002461 3.315005 18 H 3.817588 3.496708 4.349022 3.961416 4.389808 19 C 4.332626 2.519400 2.749441 2.651068 2.168390 20 C 4.994179 3.580872 4.364094 3.303428 3.215400 21 O 4.945577 3.066589 2.861977 3.177059 2.407896 22 O 6.039247 4.691737 5.527836 4.201900 4.095573 23 O 5.284785 3.469432 3.960635 3.099282 2.553502 11 12 13 14 15 11 H 0.000000 12 C 2.169027 0.000000 13 H 2.897845 1.123960 0.000000 14 H 2.262004 1.123233 1.791318 0.000000 15 C 3.565890 2.892807 3.201647 3.960776 0.000000 16 H 4.229380 3.856565 4.283568 4.857822 1.106622 17 C 4.064270 2.558466 2.693520 3.587127 1.464523 18 H 4.957924 3.372608 3.570311 4.265054 2.272551 19 C 3.679644 3.197870 3.082844 4.277661 1.494018 20 C 4.372116 2.677918 2.166120 3.682960 2.370587 21 O 3.993932 4.071748 3.943442 5.058627 2.492891 22 O 5.177371 3.260003 2.485812 4.045575 3.579524 23 O 4.137354 3.055304 2.470113 4.088615 2.384679 16 17 18 19 20 16 H 0.000000 17 C 2.260706 0.000000 18 H 2.675070 1.102801 0.000000 19 C 2.255381 2.346526 3.333409 0.000000 20 C 3.350540 1.490315 2.249278 2.278913 0.000000 21 O 2.935902 3.554939 4.517191 1.220031 3.405958 22 O 4.536217 2.498411 2.936214 3.406501 1.220453 23 O 3.344622 2.368604 3.331328 1.407757 1.407480 21 22 23 21 O 0.000000 22 O 4.437819 0.000000 23 O 2.233781 2.234036 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2587162 0.9973563 0.7304557 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.1437596638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= -0.000429 0.000020 -0.000148 Rot= 1.000000 -0.000041 -0.000146 0.000032 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.760523054774E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.70D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=1.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.09D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=7.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.02D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.33D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.25D-07 Max=9.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.20D-07 Max=1.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=1.80D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 -0.064866310 -0.003908596 -0.023272340 2 1 0.007819720 0.001733072 0.005129438 3 6 0.043517840 -0.028602995 -0.011995144 4 1 0.004114405 0.001265106 0.002751998 5 6 0.043237832 0.031479352 -0.012681179 6 1 0.003846490 -0.001461346 0.002940237 7 6 -0.059224653 0.015608908 -0.014746049 8 1 0.003825966 -0.000548219 0.002730731 9 6 0.012229356 -0.000130712 0.015116742 10 1 0.002260361 -0.000038219 0.005491384 11 1 0.001921650 -0.000437139 -0.000269449 12 6 0.013600522 0.001012361 0.017660326 13 1 0.002041412 -0.000000496 0.004771823 14 1 0.001185407 -0.000243682 0.001139325 15 6 0.015946474 -0.051760733 0.019576912 16 1 -0.018301878 0.006388079 -0.012155435 17 6 0.041202708 0.041406153 0.032340315 18 1 -0.014683705 -0.006100794 -0.010108097 19 6 -0.016038550 -0.000617875 -0.008691281 20 6 -0.016150661 -0.002273817 -0.011144354 21 8 -0.004920319 -0.002502689 -0.000143729 22 8 -0.001753076 0.000692606 -0.000267435 23 8 -0.000810990 -0.000958325 -0.004174741 ------------------------------------------------------------------- Cartesian Forces: Max 0.064866310 RMS 0.019091483 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 = 0.000030421 at pt 28 Maximum DWI gradient std dev = 0.008590333 at pt 66 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26686 NET REACTION COORDINATE UP TO THIS POINT = 0.50383 # 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 1.263581 1.299790 0.027508 2 1 0 1.195422 2.406040 -0.029713 3 6 0 2.265898 0.627714 -0.760537 4 1 0 2.880215 1.209334 -1.459001 5 6 0 2.264903 -0.732204 -0.759724 6 1 0 2.876512 -1.318730 -1.455684 7 6 0 1.226824 -1.376201 0.006332 8 1 0 1.126769 -2.479679 -0.069923 9 6 0 0.905716 -0.811278 1.357706 10 1 0 -0.097092 -1.195112 1.692301 11 1 0 1.637500 -1.183856 2.121264 12 6 0 0.907943 0.711496 1.357895 13 1 0 -0.095441 1.097110 1.687290 14 1 0 1.637086 1.079245 2.128164 15 6 0 -0.069020 -0.712975 -0.967888 16 1 0 0.160784 -1.290326 -1.885049 17 6 0 -0.092584 0.769966 -0.989577 18 1 0 0.145036 1.352491 -1.897197 19 6 0 -1.261875 -1.097994 -0.155474 20 6 0 -1.260646 1.180631 -0.156607 21 8 0 -1.717422 -2.177126 0.185002 22 8 0 -1.714026 2.261234 0.184316 23 8 0 -1.905586 0.042101 0.358753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109824 0.000000 3 C 1.441298 2.200560 0.000000 4 H 2.198044 2.512667 1.097050 0.000000 5 C 2.398203 3.394890 1.359919 2.153409 0.000000 6 H 3.414388 4.328205 2.155162 2.528069 1.096557 7 C 2.676327 3.782543 2.383997 3.400867 1.441937 8 H 3.783199 4.886366 3.380895 4.314270 2.196552 9 C 2.520735 3.515678 2.899612 3.989406 2.517370 10 H 3.293555 4.195738 3.863008 4.957462 3.435947 11 H 3.269881 4.208264 3.461423 4.482187 2.982903 12 C 1.497497 2.208976 2.517701 3.474566 2.899986 13 H 2.154738 2.515496 3.433382 4.332005 3.860762 14 H 2.144971 2.571358 2.990632 3.798690 3.466323 15 C 2.611104 3.493886 2.700424 3.554498 2.343267 16 H 3.403342 4.263316 3.061847 3.718215 2.450545 17 C 1.776052 2.292823 2.373844 3.041536 2.804834 18 H 2.226749 2.387629 2.513036 2.773754 3.183337 19 C 3.487231 4.281633 3.973582 4.917302 3.596815 20 C 2.533737 2.747727 3.620354 4.340943 4.056129 21 O 4.582590 5.434719 4.962662 5.942148 4.340416 22 O 3.132907 2.920901 4.404649 4.991396 5.067914 23 O 3.425657 3.918592 4.358559 5.250767 4.386743 6 7 8 9 10 6 H 0.000000 7 C 2.205054 0.000000 8 H 2.515896 1.110626 0.000000 9 C 3.472277 1.499487 2.206933 0.000000 10 H 4.332137 2.151288 2.500677 1.124681 0.000000 11 H 3.787861 2.163004 2.596402 1.121313 1.786882 12 C 3.989149 2.507367 3.502877 1.522776 2.181073 13 H 4.954500 3.269751 4.168335 2.180112 2.292228 14 H 4.486694 3.271039 4.214018 2.168544 2.893104 15 C 3.046480 1.751624 2.314626 2.523522 2.703673 16 H 2.749607 2.172818 2.375367 3.361528 3.587896 17 C 3.659977 2.709004 3.590651 3.001112 3.324759 18 H 3.845947 3.498492 4.357551 3.981824 4.408333 19 C 4.343444 2.509422 2.760795 2.659017 2.186418 20 C 5.005045 3.570917 4.370942 3.309678 3.227456 21 O 4.953071 3.056466 2.871576 3.181451 2.421109 22 O 6.048039 4.680941 5.532721 4.204786 4.103025 23 O 5.292684 3.456555 3.967155 3.103157 2.565092 11 12 13 14 15 11 H 0.000000 12 C 2.169642 0.000000 13 H 2.897279 1.124268 0.000000 14 H 2.263112 1.122587 1.787831 0.000000 15 C 3.560449 2.897041 3.213577 3.963381 0.000000 16 H 4.271132 3.883584 4.304312 4.888784 1.107848 17 C 4.060535 2.552469 2.696784 3.578788 1.483287 18 H 4.980816 3.404192 3.601610 4.301675 2.274991 19 C 3.687449 3.205098 3.094322 4.284781 1.493706 20 C 4.379354 2.686370 2.182804 3.691519 2.379893 21 O 3.998899 4.075826 3.950736 5.062860 2.487995 22 O 5.182001 3.264000 2.496784 4.050382 3.588807 23 O 4.142810 3.059791 2.480863 4.093533 2.388114 16 17 18 19 20 16 H 0.000000 17 C 2.260722 0.000000 18 H 2.642891 1.104343 0.000000 19 C 2.247749 2.356320 3.319318 0.000000 20 C 3.333706 1.492265 2.243910 2.278626 0.000000 21 O 2.932436 3.564419 4.501389 1.219825 3.405859 22 O 4.517827 2.496193 2.935068 3.406510 1.220445 23 O 3.328647 2.373764 3.318356 1.406631 1.406340 21 22 23 21 O 0.000000 22 O 4.438362 0.000000 23 O 2.233957 2.234206 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2579888 0.9954908 0.7297022 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.8853913685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= -0.000083 0.000017 0.000116 Rot= 1.000000 -0.000021 -0.000088 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.899290677211E-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 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=1.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.03D-04 Max=4.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=6.36D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=1.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.26D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.40D-07 Max=7.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=1.05D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.67D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-09 Max=3.35D-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 -0.059831713 -0.009139957 -0.029783140 2 1 0.006356259 0.000441026 0.003926346 3 6 0.035105860 -0.015733217 -0.007295725 4 1 0.004320161 0.001428897 0.003109370 5 6 0.033949772 0.018552314 -0.007852858 6 1 0.004045570 -0.001564711 0.003268583 7 6 -0.054177685 0.019512219 -0.022977431 8 1 0.003134265 0.000443787 0.002006287 9 6 0.011373470 0.000263859 0.013642902 10 1 0.002019412 0.000092454 0.004659679 11 1 0.002430934 -0.000545791 -0.000740465 12 6 0.012492434 0.001029553 0.015474488 13 1 0.001805340 -0.000107252 0.004126651 14 1 0.001799116 0.000038812 0.000319500 15 6 0.018629518 -0.041880567 0.020822900 16 1 -0.014762012 0.005998703 -0.008249146 17 6 0.041884119 0.032851692 0.034375925 18 1 -0.011975542 -0.005983300 -0.006919207 19 6 -0.014687625 -0.000821887 -0.007190217 20 6 -0.013658145 -0.001731690 -0.009414894 21 8 -0.005972051 -0.002736180 0.000109710 22 8 -0.002635507 0.000396746 -0.000472436 23 8 -0.001645949 -0.000805507 -0.004946822 ------------------------------------------------------------------- Cartesian Forces: Max 0.059831713 RMS 0.017070909 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= -0.0035075858 Current lowest Hessian eigenvalue = 0.0000155322 Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006657 at pt 27 Maximum DWI gradient std dev = 0.004527773 at pt 36 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26710 NET REACTION COORDINATE UP TO THIS POINT = 0.77093 # 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 1.248700 1.296884 0.019295 2 1 0 1.212638 2.406500 -0.019398 3 6 0 2.274138 0.624778 -0.761971 4 1 0 2.893743 1.213891 -1.448878 5 6 0 2.272767 -0.728540 -0.761287 6 1 0 2.889176 -1.323614 -1.445112 7 6 0 1.213382 -1.370804 -0.000299 8 1 0 1.135173 -2.477670 -0.064838 9 6 0 0.908576 -0.811165 1.360969 10 1 0 -0.091149 -1.194746 1.705517 11 1 0 1.645511 -1.185663 2.118100 12 6 0 0.911054 0.711763 1.361564 13 1 0 -0.090115 1.096723 1.699122 14 1 0 1.643363 1.079768 2.127846 15 6 0 -0.064050 -0.722615 -0.962270 16 1 0 0.120557 -1.273447 -1.906782 17 6 0 -0.081851 0.777443 -0.980422 18 1 0 0.112367 1.335247 -1.915425 19 6 0 -1.265484 -1.098232 -0.157126 20 6 0 -1.263856 1.180241 -0.158791 21 8 0 -1.718677 -2.177663 0.185034 22 8 0 -1.714620 2.261275 0.184193 23 8 0 -1.905996 0.041959 0.357707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110875 0.000000 3 C 1.453832 2.202891 0.000000 4 H 2.206487 2.508354 1.096725 0.000000 5 C 2.400076 3.391570 1.353318 2.152076 0.000000 6 H 3.420915 4.330957 2.154341 2.537512 1.096216 7 C 2.667994 3.777352 2.384889 3.406265 1.453927 8 H 3.777198 4.884995 3.377635 4.316915 2.199686 9 C 2.521834 3.514432 2.904060 3.992115 2.524246 10 H 3.293443 4.200496 3.872176 4.966017 3.448271 11 H 3.274979 4.202370 3.459433 4.476525 2.982161 12 C 1.502683 2.206839 2.524868 3.475883 2.904347 13 H 2.157384 2.523091 3.445200 4.339013 3.868903 14 H 2.156127 2.560546 2.992646 3.791357 3.466008 15 C 2.600992 3.508603 2.706050 3.568666 2.345451 16 H 3.404274 4.277484 3.090592 3.753277 2.498218 17 C 1.743450 2.291963 2.371015 3.043698 2.803611 18 H 2.244073 2.439897 2.551172 2.822844 3.202902 19 C 3.476899 4.294555 3.982904 4.930893 3.608450 20 C 2.521559 2.766978 3.631772 4.353284 4.063761 21 O 4.572229 5.445085 4.969212 5.953716 4.350531 22 O 3.120658 2.937921 4.414016 5.000094 5.072690 23 O 3.411960 3.931812 4.366564 5.260672 4.394074 6 7 8 9 10 6 H 0.000000 7 C 2.213142 0.000000 8 H 2.512674 1.111500 0.000000 9 C 3.472675 1.503048 2.204883 0.000000 10 H 4.338826 2.154671 2.506773 1.124855 0.000000 11 H 3.776535 2.169937 2.587459 1.120968 1.785020 12 C 3.991636 2.506623 3.501047 1.522931 2.181168 13 H 4.961896 3.267389 4.170032 2.179855 2.291479 14 H 4.482669 3.274017 4.209688 2.168787 2.891419 15 C 3.052192 1.725506 2.307322 2.520175 2.709378 16 H 2.807296 2.199642 2.423295 3.393063 3.619353 17 C 3.668431 2.693184 3.593773 2.997788 3.332249 18 H 3.873165 3.493231 4.359948 3.996973 4.421935 19 C 4.355561 2.498734 2.770292 2.667125 2.204045 20 C 5.017129 3.559447 4.375440 3.315845 3.239051 21 O 4.961763 3.046694 2.880434 3.186315 2.434511 22 O 6.058136 4.668966 5.535426 4.207832 4.110252 23 O 5.301757 3.443050 3.971874 3.107438 2.576762 11 12 13 14 15 11 H 0.000000 12 C 2.170715 0.000000 13 H 2.897797 1.124491 0.000000 14 H 2.265452 1.122003 1.785787 0.000000 15 C 3.553265 2.899736 3.223922 3.963919 0.000000 16 H 4.304981 3.904872 4.320258 4.912716 1.108872 17 C 4.054430 2.544616 2.698511 3.567785 1.500274 18 H 4.997484 3.430057 3.628063 4.330965 2.274736 19 C 3.695699 3.212448 3.105636 4.292571 1.494253 20 C 4.387044 2.694659 2.199201 3.700098 2.388718 21 O 4.004819 4.080257 3.958066 5.068401 2.484203 22 O 5.187665 3.268234 2.508029 4.055835 3.597549 23 O 4.149608 3.064660 2.491856 4.099803 2.391585 16 17 18 19 20 16 H 0.000000 17 C 2.259483 0.000000 18 H 2.608722 1.105937 0.000000 19 C 2.238997 2.365790 3.303319 0.000000 20 C 3.315517 1.494810 2.236913 2.278474 0.000000 21 O 2.928495 3.573534 4.483882 1.219684 3.405965 22 O 4.498256 2.494798 2.933224 3.406540 1.220435 23 O 3.311362 2.378872 3.303561 1.405470 1.405275 21 22 23 21 O 0.000000 22 O 4.438941 0.000000 23 O 2.234195 2.234300 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2579905 0.9939956 0.7290415 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.7112541663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000043 0.000009 0.000194 Rot= 1.000000 -0.000017 -0.000076 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.102078427847 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.52D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=1.98D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=2.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.90D-07 Max=6.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.76D-08 Max=7.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-09 Max=2.65D-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 -0.054635277 -0.012523837 -0.032832587 2 1 0.004816289 -0.000376891 0.002790476 3 6 0.028831042 -0.007649331 -0.004041311 4 1 0.004369804 0.001471668 0.003480641 5 6 0.027158620 0.010454938 -0.004493427 6 1 0.004084641 -0.001547224 0.003612297 7 6 -0.049314844 0.021523937 -0.027396120 8 1 0.002321580 0.000940790 0.001315200 9 6 0.010687577 0.000579727 0.011448367 10 1 0.001871408 0.000137227 0.003925685 11 1 0.002709585 -0.000616479 -0.001313533 12 6 0.011504871 0.001031131 0.012788410 13 1 0.001678856 -0.000134530 0.003557874 14 1 0.002227262 0.000291679 -0.000505992 15 6 0.019313854 -0.033192779 0.021617985 16 1 -0.011527029 0.005301569 -0.005333309 17 6 0.040393732 0.025510234 0.035166319 18 1 -0.009359320 -0.005519683 -0.004358845 19 6 -0.013110036 -0.001002875 -0.005583520 20 6 -0.011097524 -0.001308289 -0.007452918 21 8 -0.006898482 -0.002760394 0.000194191 22 8 -0.003449002 0.000044702 -0.000803321 23 8 -0.002577606 -0.000655288 -0.005782563 ------------------------------------------------------------------- Cartesian Forces: Max 0.054635277 RMS 0.015517945 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 = 0.000006934 at pt 14 Maximum DWI gradient std dev = 0.004598566 at pt 71 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26724 NET REACTION COORDINATE UP TO THIS POINT = 1.03817 # 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 1.233459 1.292857 0.009528 2 1 0 1.226845 2.404720 -0.011494 3 6 0 2.281863 0.623251 -0.762785 4 1 0 2.909081 1.219099 -1.436228 5 6 0 2.279951 -0.726191 -0.762221 6 1 0 2.903504 -1.328992 -1.432057 7 6 0 1.199622 -1.364359 -0.008645 8 1 0 1.141830 -2.474078 -0.061380 9 6 0 0.911632 -0.810953 1.363942 10 1 0 -0.084841 -1.194299 1.718110 11 1 0 1.655328 -1.187920 2.112619 12 6 0 0.914310 0.712062 1.364885 13 1 0 -0.084419 1.096313 1.710685 14 1 0 1.651731 1.081170 2.124802 15 6 0 -0.058470 -0.731183 -0.955782 16 1 0 0.085509 -1.256896 -1.922592 17 6 0 -0.070426 0.783936 -0.970035 18 1 0 0.084088 1.317678 -1.928150 19 6 0 -1.269096 -1.098551 -0.158521 20 6 0 -1.266753 1.179907 -0.160670 21 8 0 -1.720289 -2.178259 0.185075 22 8 0 -1.715463 2.261245 0.183972 23 8 0 -1.906675 0.041831 0.356341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112081 0.000000 3 C 1.464237 2.202529 0.000000 4 H 2.214352 2.503095 1.096340 0.000000 5 C 2.401520 3.387511 1.349444 2.152729 0.000000 6 H 3.426560 4.332412 2.155369 2.548100 1.095841 7 C 2.657494 3.769179 2.385491 3.410938 1.463642 8 H 3.768717 4.879794 3.374180 4.318905 2.200365 9 C 2.522702 3.511657 2.908168 3.993978 2.529832 10 H 3.292889 4.202974 3.880672 4.973721 3.458816 11 H 3.279516 4.195535 3.455552 4.467656 2.977928 12 C 1.508699 2.203903 2.530824 3.475979 2.908287 13 H 2.160873 2.529278 3.455595 4.345018 3.876472 14 H 2.166598 2.548739 2.990806 3.779006 3.463542 15 C 2.587981 3.518182 2.710885 3.583404 2.346424 16 H 3.398841 4.285135 3.115137 3.786774 2.538441 17 C 1.708410 2.286626 2.366863 3.046993 2.801418 18 H 2.253057 2.482162 2.582735 2.869197 3.218479 19 C 3.465524 4.303980 3.992373 4.945826 3.619232 20 C 2.508543 2.782167 3.642126 4.366483 4.071140 21 O 4.561151 5.452334 4.976357 5.966719 4.359793 22 O 3.108754 2.952283 4.422442 5.009743 5.077735 23 O 3.397910 3.941763 4.374282 5.271695 4.401009 6 7 8 9 10 6 H 0.000000 7 C 2.220488 0.000000 8 H 2.508680 1.112473 0.000000 9 C 3.471819 1.507710 2.202389 0.000000 10 H 4.344180 2.158807 2.511800 1.124877 0.000000 11 H 3.760662 2.176823 2.577626 1.120583 1.784339 12 C 3.993205 2.505896 3.498212 1.523017 2.181119 13 H 4.968563 3.264930 4.170323 2.179452 2.290624 14 H 4.475161 3.276677 4.204662 2.169513 2.891166 15 C 3.059004 1.697286 2.297468 2.515667 2.713830 16 H 2.861279 2.217204 2.462002 3.417989 3.645223 17 C 3.677253 2.674410 3.593031 2.992584 3.337626 18 H 3.898728 3.481701 4.356726 4.006716 4.431002 19 C 4.368705 2.487506 2.777422 2.675104 2.221119 20 C 5.030114 3.546746 4.377526 3.321645 3.250167 21 O 4.971502 3.037408 2.887901 3.191593 2.448074 22 O 6.069284 4.656161 5.536028 4.210981 4.117437 23 O 5.311812 3.429237 3.974628 3.112130 2.588727 11 12 13 14 15 11 H 0.000000 12 C 2.172129 0.000000 13 H 2.899309 1.124582 0.000000 14 H 2.269126 1.121386 1.784920 0.000000 15 C 3.544122 2.900819 3.232718 3.962248 0.000000 16 H 4.330360 3.920614 4.332109 4.929605 1.109876 17 C 4.045887 2.535099 2.698896 3.554180 1.515233 18 H 5.007458 3.449655 3.649455 4.351996 2.272368 19 C 3.703825 3.219681 3.116860 4.300695 1.495393 20 C 4.394657 2.702449 2.215146 3.708191 2.396751 21 O 4.011358 4.084975 3.965650 5.075130 2.481376 22 O 5.194098 3.272649 2.519569 4.061699 3.605453 23 O 4.157483 3.069906 2.503357 4.107303 2.394802 16 17 18 19 20 16 H 0.000000 17 C 2.257581 0.000000 18 H 2.574580 1.107583 0.000000 19 C 2.229792 2.374683 3.286466 0.000000 20 C 3.297118 1.497685 2.228842 2.278460 0.000000 21 O 2.924393 3.582028 4.465767 1.219592 3.406247 22 O 4.478663 2.494057 2.930830 3.406578 1.220414 23 O 3.293785 2.383653 3.287830 1.404300 1.404286 21 22 23 21 O 0.000000 22 O 4.439507 0.000000 23 O 2.234473 2.234294 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2587485 0.9928289 0.7284429 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.6182151744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000172 0.000002 0.000255 Rot= 1.000000 -0.000013 -0.000062 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.112801090075 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.17D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=4.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.97D-05 Max=5.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.85D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.15D-06 Max=2.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.64D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=9.47D-08 Max=7.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.56D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.55D-09 Max=2.22D-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 -0.048631882 -0.014188123 -0.032996538 2 1 0.003340198 -0.000869523 0.001764406 3 6 0.024041507 -0.003184609 -0.001712133 4 1 0.004318786 0.001449161 0.003794419 5 6 0.022067236 0.005976286 -0.002078092 6 1 0.004025951 -0.001471305 0.003895042 7 6 -0.044054200 0.021820138 -0.028795764 8 1 0.001508980 0.001212679 0.000689106 9 6 0.010123623 0.000839739 0.008796846 10 1 0.001773935 0.000118270 0.003294774 11 1 0.002853934 -0.000659971 -0.001820511 12 6 0.010665718 0.001001312 0.009867383 13 1 0.001609848 -0.000097557 0.003069563 14 1 0.002515203 0.000494488 -0.001212855 15 6 0.018256299 -0.025707677 0.021657795 16 1 -0.008706774 0.004493316 -0.003241462 17 6 0.036818749 0.019209353 0.034455905 18 1 -0.006966207 -0.004834011 -0.002428183 19 6 -0.011463341 -0.001151190 -0.003973986 20 6 -0.008648895 -0.000995734 -0.005396166 21 8 -0.007693489 -0.002640796 0.000156057 22 8 -0.004179970 -0.000296652 -0.001200472 23 8 -0.003575211 -0.000517592 -0.006585135 ------------------------------------------------------------------- Cartesian Forces: Max 0.048631882 RMS 0.013987734 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 = 0.000007679 at pt 14 Maximum DWI gradient std dev = 0.004381706 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26737 NET REACTION COORDINATE UP TO THIS POINT = 1.30554 # 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 1.218250 1.287968 -0.001272 2 1 0 1.237495 2.401184 -0.006285 3 6 0 2.289270 0.622595 -0.763037 4 1 0 2.926266 1.224878 -1.420700 5 6 0 2.286662 -0.724602 -0.762586 6 1 0 2.919508 -1.334771 -1.416194 7 6 0 1.185778 -1.357146 -0.018238 8 1 0 1.146331 -2.469209 -0.059770 9 6 0 0.914956 -0.810631 1.366411 10 1 0 -0.077953 -1.193947 1.730166 11 1 0 1.666930 -1.190605 2.104586 12 6 0 0.917780 0.712389 1.367696 13 1 0 -0.078113 1.096083 1.722086 14 1 0 1.662210 1.083448 2.118850 15 6 0 -0.052705 -0.738658 -0.948535 16 1 0 0.055762 -1.241100 -1.933422 17 6 0 -0.058893 0.789397 -0.958698 18 1 0 0.060665 1.300468 -1.935939 19 6 0 -1.272678 -1.098961 -0.159585 20 6 0 -1.269282 1.179616 -0.162129 21 8 0 -1.722318 -2.178899 0.185101 22 8 0 -1.716601 2.261130 0.183616 23 8 0 -1.907710 0.041716 0.354590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113393 0.000000 3 C 1.473123 2.200518 0.000000 4 H 2.221729 2.497241 1.095915 0.000000 5 C 2.402403 3.382791 1.347200 2.154688 0.000000 6 H 3.431478 4.332939 2.157567 2.559662 1.095447 7 C 2.645368 3.758705 2.385748 3.415121 1.471771 8 H 3.758320 4.871539 3.370481 4.320484 2.199536 9 C 2.523225 3.507717 2.911602 3.994578 2.534089 10 H 3.292100 4.203645 3.888397 4.980362 3.467780 11 H 3.283180 4.188213 3.449386 4.455123 2.970169 12 C 1.515139 2.200470 2.535561 3.474452 2.911509 13 H 2.165026 2.534044 3.464755 4.349711 3.883381 14 H 2.175740 2.536338 2.985107 3.761151 3.458563 15 C 2.572907 3.522934 2.715192 3.598984 2.346787 16 H 3.388328 4.286791 3.135557 3.818865 2.571875 17 C 1.672224 2.277185 2.362197 3.051928 2.798621 18 H 2.254573 2.513975 2.608043 2.912535 3.229974 19 C 3.453580 4.309929 4.001923 4.962034 3.629415 20 C 2.495081 2.792928 3.651664 4.380488 4.078153 21 O 4.549818 5.456581 4.983991 5.981106 4.368639 22 O 3.097512 2.963506 4.430345 5.020346 5.082914 23 O 3.383993 3.948372 4.381912 5.283830 4.407730 6 7 8 9 10 6 H 0.000000 7 C 2.227240 0.000000 8 H 2.504195 1.113536 0.000000 9 C 3.469271 1.513036 2.199637 0.000000 10 H 4.347894 2.163462 2.515756 1.124774 0.000000 11 H 3.739736 2.183031 2.567155 1.120154 1.784605 12 C 3.993473 2.505118 3.494633 1.523024 2.181052 13 H 4.974292 3.262588 4.169601 2.179048 2.290045 14 H 4.463756 3.278816 4.199271 2.170734 2.892364 15 C 3.067263 1.667879 2.285256 2.510085 2.717235 16 H 2.911587 2.226732 2.491619 3.436920 3.666331 17 C 3.686768 2.653548 3.588753 2.985734 3.341259 18 H 3.922703 3.465021 4.348465 4.011493 4.436401 19 C 4.382818 2.476014 2.781932 2.682824 2.237756 20 C 5.043885 3.533155 4.377166 3.326923 3.260958 21 O 4.982293 3.028803 2.893680 3.197322 2.461970 22 O 6.081398 4.642895 5.534593 4.214240 4.124869 23 O 5.322821 3.415477 3.975374 3.117327 2.601362 11 12 13 14 15 11 H 0.000000 12 C 2.173849 0.000000 13 H 2.901796 1.124551 0.000000 14 H 2.274102 1.120756 1.785022 0.000000 15 C 3.533122 2.900398 3.240238 3.958517 0.000000 16 H 4.347864 3.931485 4.340862 4.940153 1.110952 17 C 4.035168 2.524268 2.698339 3.538356 1.528101 18 H 5.011125 3.463306 3.666358 4.365016 2.268448 19 C 3.711625 3.226714 3.128241 4.309031 1.496862 20 C 4.401963 2.709594 2.230723 3.715610 2.403804 21 O 4.018476 4.090012 3.973819 5.083043 2.479321 22 O 5.201238 3.277286 2.531574 4.067977 3.612347 23 O 4.166431 3.075643 2.515783 4.116084 2.397533 16 17 18 19 20 16 H 0.000000 17 C 2.255249 0.000000 18 H 2.541574 1.109273 0.000000 19 C 2.220688 2.382804 3.269633 0.000000 20 C 3.279190 1.500612 2.220308 2.278581 0.000000 21 O 2.920475 3.589713 4.447902 1.219528 3.406675 22 O 4.459679 2.493768 2.928150 3.406621 1.220371 23 O 3.276559 2.387861 3.271923 1.403134 1.403356 21 22 23 21 O 0.000000 22 O 4.440033 0.000000 23 O 2.234776 2.234179 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2602374 0.9918867 0.7278548 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.5949990463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000303 -0.000001 0.000300 Rot= 1.000000 -0.000010 -0.000047 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122174862920 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.92D-04 Max=4.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.86D-05 Max=5.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.83D-05 Max=1.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=3.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=5.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.38D-08 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=9.69D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.86D-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 -0.041274327 -0.014253372 -0.030644660 2 1 0.002028813 -0.001095106 0.000877334 3 6 0.020266478 -0.000914681 0.000041118 4 1 0.004170380 0.001368038 0.004026491 5 6 0.018123048 0.003674685 -0.000272670 6 1 0.003872889 -0.001345220 0.004094069 7 6 -0.037940417 0.020624028 -0.027768150 8 1 0.000774982 0.001314407 0.000145032 9 6 0.009673458 0.001043428 0.005984394 10 1 0.001709066 0.000063086 0.002746389 11 1 0.002886097 -0.000659555 -0.002203389 12 6 0.010009854 0.000951797 0.006966363 13 1 0.001576123 -0.000020884 0.002638800 14 1 0.002670080 0.000619498 -0.001750332 15 6 0.015606930 -0.019198877 0.020607333 16 1 -0.006327289 0.003681800 -0.001769334 17 6 0.031196465 0.013643097 0.031946531 18 1 -0.004886049 -0.004034699 -0.001049178 19 6 -0.009869986 -0.001271940 -0.002429147 20 6 -0.006452782 -0.000768772 -0.003362260 21 8 -0.008365814 -0.002440139 0.000044883 22 8 -0.004822447 -0.000578796 -0.001607272 23 8 -0.004625552 -0.000401823 -0.007262345 ------------------------------------------------------------------- Cartesian Forces: Max 0.041274327 RMS 0.012209905 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 = 0.000008524 at pt 14 Maximum DWI gradient std dev = 0.004193088 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26745 NET REACTION COORDINATE UP TO THIS POINT = 1.57299 # 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 1.203560 1.282487 -0.012618 2 1 0 1.244393 2.396409 -0.003949 3 6 0 2.296638 0.622457 -0.762704 4 1 0 2.945655 1.231228 -1.401633 5 6 0 2.293160 -0.723382 -0.762376 6 1 0 2.937484 -1.340931 -1.396890 7 6 0 1.172102 -1.349390 -0.028728 8 1 0 1.148470 -2.463320 -0.060211 9 6 0 0.918718 -0.810184 1.368208 10 1 0 -0.070113 -1.193840 1.741923 11 1 0 1.680537 -1.193647 2.093716 12 6 0 0.921651 0.712754 1.369889 13 1 0 -0.070809 1.096233 1.733560 14 1 0 1.675013 1.086510 2.109821 15 6 0 -0.047246 -0.745054 -0.940682 16 1 0 0.030870 -1.226149 -1.940246 17 6 0 -0.047906 0.793745 -0.946738 18 1 0 0.041985 1.283981 -1.939584 19 6 0 -1.276294 -1.099490 -0.160247 20 6 0 -1.271460 1.179351 -0.163061 21 8 0 -1.724892 -2.179588 0.185094 22 8 0 -1.718120 2.260924 0.183082 23 8 0 -1.909254 0.041610 0.352357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114704 0.000000 3 C 1.480908 2.197688 0.000000 4 H 2.228651 2.491076 1.095470 0.000000 5 C 2.402681 3.377605 1.345844 2.157522 0.000000 6 H 3.435844 4.332961 2.160502 2.572177 1.095047 7 C 2.632115 3.746578 2.385683 3.419057 1.478816 8 H 3.746515 4.861001 3.366573 4.321918 2.197894 9 C 2.523309 3.503015 2.914088 3.993477 2.536930 10 H 3.291330 4.203080 3.895331 4.985755 3.475328 11 H 3.285634 4.180780 3.440487 4.438244 2.958668 12 C 1.521642 2.196881 2.539035 3.470842 2.913774 13 H 2.169758 2.537549 3.472839 4.352783 3.889608 14 H 2.182985 2.523746 2.975427 3.737083 3.450700 15 C 2.556705 3.523434 2.719477 3.616023 2.347289 16 H 3.374048 4.283084 3.152404 3.850295 2.599636 17 C 1.636342 2.264381 2.357986 3.059367 2.795757 18 H 2.249991 2.535738 2.627950 2.953553 3.237764 19 C 3.441698 4.312725 4.011721 4.979773 3.639371 20 C 2.481732 2.799297 3.660741 4.395544 4.084861 21 O 4.538820 5.458217 4.992243 5.997114 4.377554 22 O 3.087370 2.971502 4.438172 5.032136 5.088256 23 O 3.370845 3.951901 4.389792 5.297340 4.414536 6 7 8 9 10 6 H 0.000000 7 C 2.233498 0.000000 8 H 2.499408 1.114626 0.000000 9 C 3.464516 1.518675 2.196822 0.000000 10 H 4.349646 2.168524 2.518772 1.124563 0.000000 11 H 3.712942 2.188042 2.556280 1.119721 1.785647 12 C 3.992026 2.504255 3.490571 1.522942 2.181079 13 H 4.978887 3.260607 4.168295 2.178778 2.290088 14 H 4.447845 3.280231 4.193755 2.172423 2.894963 15 C 3.077630 1.638198 2.270993 2.503658 2.719982 16 H 2.959192 2.229686 2.512798 3.450676 3.683695 17 C 3.697571 2.631386 3.581302 2.977570 3.343633 18 H 3.945706 3.444297 4.335737 4.011942 4.439105 19 C 4.398126 2.464628 2.783797 2.690344 2.254334 20 C 5.058593 3.519030 4.374437 3.331654 3.271733 21 O 4.994374 3.021179 2.897739 3.203701 2.476633 22 O 6.094614 4.629538 5.531277 4.217718 4.132954 23 O 5.334994 3.402185 3.974238 3.123289 2.615276 11 12 13 14 15 11 H 0.000000 12 C 2.175822 0.000000 13 H 2.905250 1.124407 0.000000 14 H 2.280221 1.120155 1.785935 0.000000 15 C 3.520518 2.898742 3.246916 3.953021 0.000000 16 H 4.358360 3.938252 4.347487 4.945163 1.112062 17 C 4.022637 2.512641 2.697411 3.520897 1.538811 18 H 5.009092 3.471704 3.679669 4.370751 2.263349 19 C 3.719149 3.233653 3.140207 4.317640 1.498421 20 C 4.408906 2.716135 2.246252 3.722408 2.409715 21 O 4.026397 4.095556 3.983057 5.092281 2.477853 22 O 5.209171 3.282337 2.544430 4.074915 3.618089 23 O 4.176696 3.082180 2.529789 4.126435 2.399555 16 17 18 19 20 16 H 0.000000 17 C 2.252384 0.000000 18 H 2.510154 1.110925 0.000000 19 C 2.212039 2.389947 3.253434 0.000000 20 C 3.262036 1.503305 2.211813 2.278848 0.000000 21 O 2.916987 3.596392 4.430848 1.219472 3.407240 22 O 4.441527 2.493737 2.925423 3.406680 1.220296 23 O 3.259958 2.391228 3.256350 1.401966 1.402459 21 22 23 21 O 0.000000 22 O 4.440518 0.000000 23 O 2.235103 2.233952 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2624005 0.9909925 0.7271861 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.6226953542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000442 0.000003 0.000338 Rot= 1.000000 -0.000007 -0.000032 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.130130096058 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.90D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.78D-05 Max=5.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=5.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.36D-08 Max=8.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.50D-08 Max=9.51D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.61D-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 -0.032271828 -0.012831863 -0.026083669 2 1 0.000954520 -0.001087665 0.000156067 3 6 0.017158528 0.000193649 0.001470925 4 1 0.003917212 0.001225318 0.004146236 5 6 0.014927204 0.002510412 0.001155503 6 1 0.003617136 -0.001167668 0.004179758 7 6 -0.030691959 0.018106647 -0.024745217 8 1 0.000174817 0.001263184 -0.000299929 9 6 0.009347197 0.001178995 0.003237624 10 1 0.001659905 -0.000006157 0.002249332 11 1 0.002809210 -0.000600017 -0.002430234 12 6 0.009579698 0.000904932 0.004275965 13 1 0.001559780 0.000074463 0.002231750 14 1 0.002690289 0.000646472 -0.002083192 15 6 0.011516906 -0.013400632 0.018240126 16 1 -0.004378041 0.002892908 -0.000785680 17 6 0.023677499 0.008552039 0.027467232 18 1 -0.003174724 -0.003185110 -0.000159419 19 6 -0.008417501 -0.001373480 -0.000997209 20 6 -0.004618705 -0.000603462 -0.001452878 21 8 -0.008926634 -0.002211593 -0.000090361 22 8 -0.005372256 -0.000764665 -0.001969209 23 8 -0.005738255 -0.000316707 -0.007713521 ------------------------------------------------------------------- Cartesian Forces: Max 0.032271828 RMS 0.010076902 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 = 0.000008984 at pt 28 Maximum DWI gradient std dev = 0.004352298 at pt 36 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26744 NET REACTION COORDINATE UP TO THIS POINT = 1.84043 # 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 1.190144 1.276736 -0.023990 2 1 0 1.247499 2.390984 -0.004712 3 6 0 2.304350 0.622668 -0.761618 4 1 0 2.968022 1.238187 -1.377876 5 6 0 2.299764 -0.722284 -0.761463 6 1 0 2.958084 -1.347486 -1.373039 7 6 0 1.158989 -1.341309 -0.039835 8 1 0 1.148120 -2.456680 -0.063015 9 6 0 0.923255 -0.809582 1.369129 10 1 0 -0.060716 -1.194117 1.753664 11 1 0 1.696699 -1.196903 2.079535 12 6 0 0.926306 0.713188 1.371361 13 1 0 -0.061880 1.096999 1.745390 14 1 0 1.690659 1.090166 2.097468 15 6 0 -0.042775 -0.750299 -0.932472 16 1 0 0.010141 -1.212058 -1.943937 17 6 0 -0.038341 0.796760 -0.934608 18 1 0 0.027611 1.268424 -1.939941 19 6 0 -1.280113 -1.100193 -0.160401 20 6 0 -1.273371 1.179092 -0.163332 21 8 0 -1.728272 -2.180359 0.185038 22 8 0 -1.720188 2.260625 0.182303 23 8 0 -1.911598 0.041503 0.349486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115890 0.000000 3 C 1.487735 2.194717 0.000000 4 H 2.235027 2.484898 1.095034 0.000000 5 C 2.402333 3.372294 1.344959 2.161014 0.000000 6 H 3.439780 4.332963 2.163957 2.585696 1.094663 7 C 2.618278 3.733507 2.385377 3.422974 1.485027 8 H 3.733857 4.849033 3.362633 4.323534 2.195961 9 C 2.522842 3.498027 2.915278 3.990046 2.538074 10 H 3.290869 4.201935 3.901395 4.989579 3.481430 11 H 3.286381 4.173583 3.428152 4.415837 2.942825 12 C 1.527809 2.193568 2.541024 3.464468 2.914774 13 H 2.174987 2.540024 3.479816 4.353737 3.895056 14 H 2.187672 2.511510 2.961342 3.705615 3.439400 15 C 2.540532 3.520398 2.724559 3.635569 2.348940 16 H 3.357485 4.274759 3.166621 3.882420 2.623070 17 C 1.602741 2.249365 2.355511 3.070759 2.793601 18 H 2.241076 2.548210 2.643669 2.993801 3.242593 19 C 3.430826 4.312931 4.022199 4.999691 3.649604 20 C 2.469384 2.801540 3.669828 4.412258 4.091489 21 O 4.529056 5.457875 5.001515 6.015342 4.387132 22 O 3.079063 2.976430 4.446436 5.045676 5.093962 23 O 3.359477 3.952899 4.398468 5.312864 4.421894 6 7 8 9 10 6 H 0.000000 7 C 2.239244 0.000000 8 H 2.494483 1.115666 0.000000 9 C 3.456783 1.524297 2.194205 0.000000 10 H 4.348902 2.173933 2.521046 1.124248 0.000000 11 H 3.678863 2.191281 2.545289 1.119335 1.787374 12 C 3.988262 2.503312 3.486360 1.522775 2.181325 13 H 4.981996 3.259278 4.166901 2.178787 2.291132 14 H 4.426390 3.280671 4.188336 2.174495 2.898873 15 C 3.091260 1.609451 2.255200 2.496817 2.722614 16 H 3.005766 2.227592 2.526252 3.460082 3.698324 17 C 3.710603 2.608747 3.571028 2.968536 3.345280 18 H 3.968883 3.420691 4.319120 4.008769 4.440116 19 C 4.415196 2.453955 2.783138 2.697915 2.271430 20 C 5.074662 3.504860 4.369499 3.335929 3.282914 21 O 5.008315 3.015104 2.900261 3.211183 2.492790 22 O 6.109319 4.616593 5.526332 4.221672 4.142254 23 O 5.348849 3.390021 3.971517 3.130560 2.631395 11 12 13 14 15 11 H 0.000000 12 C 2.177949 0.000000 13 H 2.909680 1.124152 0.000000 14 H 2.287147 1.119634 1.787568 0.000000 15 C 3.506767 2.896301 3.253278 3.946219 0.000000 16 H 4.362687 3.941718 4.352938 4.945436 1.113141 17 C 4.008755 2.501005 2.696866 3.502716 1.547067 18 H 5.001987 3.475724 3.690400 4.370146 2.257253 19 C 3.726670 3.240822 3.153376 4.326792 1.499842 20 C 4.415554 2.722302 2.262226 3.728887 2.414227 21 O 4.035682 4.102043 3.994075 5.103216 2.476853 22 O 5.218151 3.288214 2.558760 4.083101 3.622444 23 O 4.188857 3.090160 2.546385 4.139009 2.400597 16 17 18 19 20 16 H 0.000000 17 C 2.248655 0.000000 18 H 2.480548 1.112434 0.000000 19 C 2.204149 2.395793 3.238403 0.000000 20 C 3.245853 1.505438 2.203832 2.279296 0.000000 21 O 2.914142 3.601766 4.415062 1.219399 3.407962 22 O 4.424304 2.493792 2.922872 3.406788 1.220173 23 O 3.244116 2.393408 3.241503 1.400795 1.401579 21 22 23 21 O 0.000000 22 O 4.440992 0.000000 23 O 2.235469 2.233627 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2651672 0.9898663 0.7262821 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.6722994037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000605 0.000012 0.000373 Rot= 1.000000 -0.000006 -0.000017 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.136551964772 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=5.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.80D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.55D-07 Max=5.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.34D-08 Max=9.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.21D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=1.65D-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 -0.021925098 -0.010130026 -0.019840657 2 1 0.000176438 -0.000887181 -0.000368896 3 6 0.014489556 0.000752087 0.002743666 4 1 0.003538692 0.001005598 0.004110521 5 6 0.012221701 0.001866127 0.002346944 6 1 0.003236610 -0.000926082 0.004108087 7 6 -0.022365059 0.014459445 -0.020152081 8 1 -0.000245823 0.001074706 -0.000623238 9 6 0.009163963 0.001223576 0.000736348 10 1 0.001608143 -0.000070627 0.001771170 11 1 0.002615305 -0.000472593 -0.002467163 12 6 0.009423055 0.000888032 0.001945547 13 1 0.001542229 0.000169622 0.001813683 14 1 0.002565825 0.000562457 -0.002171713 15 6 0.006345780 -0.008218138 0.014511477 16 1 -0.002852311 0.002124440 -0.000196588 17 6 0.014880093 0.003942940 0.021184641 18 1 -0.001876839 -0.002329369 0.000301346 19 6 -0.007171223 -0.001457414 0.000266692 20 6 -0.003248498 -0.000485932 0.000221757 21 8 -0.009374749 -0.001995576 -0.000200318 22 8 -0.005815661 -0.000824964 -0.002227299 23 8 -0.006932130 -0.000271130 -0.007813926 ------------------------------------------------------------------- Cartesian Forces: Max 0.022365059 RMS 0.007686256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008304 at pt 28 Maximum DWI gradient std dev = 0.005251177 at pt 36 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26725 NET REACTION COORDINATE UP TO THIS POINT = 2.10768 # 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 1.179294 1.271233 -0.034645 2 1 0 1.246926 2.385708 -0.008876 3 6 0 2.312862 0.623193 -0.759367 4 1 0 2.994355 1.245604 -1.347967 5 6 0 2.306808 -0.721154 -0.759529 6 1 0 2.982063 -1.354259 -1.343296 7 6 0 1.147289 -1.333308 -0.051153 8 1 0 1.145275 -2.449732 -0.068616 9 6 0 0.929159 -0.808792 1.368846 10 1 0 -0.048899 -1.194912 1.765453 11 1 0 1.716142 -1.200017 2.061594 12 6 0 0.932430 0.713759 1.371942 13 1 0 -0.050406 1.098690 1.757634 14 1 0 1.709842 1.093955 2.081752 15 6 0 -0.040360 -0.754136 -0.924467 16 1 0 -0.007144 -1.199194 -1.945275 17 6 0 -0.031479 0.798038 -0.923132 18 1 0 0.016887 1.254230 -1.937942 19 6 0 -1.284422 -1.101162 -0.159867 20 6 0 -1.275185 1.178809 -0.162723 21 8 0 -1.732910 -2.181279 0.184930 22 8 0 -1.723096 2.260237 0.181192 23 8 0 -1.915288 0.041372 0.345775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116823 0.000000 3 C 1.493371 2.192241 0.000000 4 H 2.240517 2.479216 1.094658 0.000000 5 C 2.401323 3.367406 1.344360 2.164975 0.000000 6 H 3.443218 4.333444 2.167745 2.599896 1.094338 7 C 2.604790 3.720591 2.384958 3.426976 1.490307 8 H 3.721276 4.836878 3.359057 4.325661 2.194198 9 C 2.521678 3.493412 2.914534 3.983296 2.536844 10 H 3.291000 4.200982 3.906167 4.991082 3.485590 11 H 3.284738 4.167066 3.411450 4.386342 2.921803 12 C 1.533037 2.191113 2.540919 3.454315 2.913942 13 H 2.180412 2.541662 3.485173 4.351656 3.899282 14 H 2.189074 2.500729 2.942314 3.665507 3.424013 15 C 2.526155 3.514831 2.731657 3.658935 2.353187 16 H 3.340831 4.263081 3.179607 3.916990 2.643651 17 C 1.574578 2.234028 2.356550 3.088118 2.793259 18 H 2.230251 2.552359 2.656831 3.035368 3.245695 19 C 3.422548 4.311471 4.034012 5.022631 3.660728 20 C 2.459555 2.800235 3.679508 4.431504 4.098379 21 O 4.522055 5.456588 5.012487 6.036582 4.398101 22 O 3.073854 2.978741 4.455729 5.061833 5.100370 23 O 3.351673 3.952377 4.408753 5.331372 4.430489 6 7 8 9 10 6 H 0.000000 7 C 2.244208 0.000000 8 H 2.489711 1.116563 0.000000 9 C 3.444947 1.529409 2.192188 0.000000 10 H 4.344703 2.179467 2.522783 1.123826 0.000000 11 H 3.635880 2.192045 2.534852 1.119062 1.789720 12 C 3.981232 2.502368 3.482555 1.522558 2.181946 13 H 4.982830 3.258956 4.166071 2.179264 2.293616 14 H 4.398096 3.279840 4.183364 2.176728 2.903813 15 C 3.109760 1.583864 2.239029 2.490429 2.725807 16 H 3.053159 2.222251 2.532540 3.465901 3.710965 17 C 3.726977 2.586982 3.558505 2.959374 3.346736 18 H 3.993756 3.396047 4.299648 4.002892 4.440468 19 C 4.434800 2.445184 2.780358 2.705990 2.289576 20 C 5.092578 3.491641 4.362774 3.339969 3.294874 21 O 5.024978 3.011700 2.901775 3.220557 2.511347 22 O 6.125942 4.605068 5.520304 4.226573 4.153417 23 O 5.365146 3.380336 3.967916 3.140116 2.650903 11 12 13 14 15 11 H 0.000000 12 C 2.179992 0.000000 13 H 2.914985 1.123787 0.000000 14 H 2.294069 1.119262 1.789845 0.000000 15 C 3.492946 2.893878 3.259867 3.939035 0.000000 16 H 4.361733 3.942856 4.358174 4.942015 1.114104 17 C 3.994371 2.490700 2.697639 3.485555 1.552200 18 H 4.990700 3.476443 3.699460 4.364599 2.250321 19 C 3.734708 3.248817 3.168431 4.336935 1.500910 20 C 4.422040 2.728559 2.279096 3.735673 2.416883 21 O 4.047308 4.110265 4.007794 5.116408 2.476332 22 O 5.228540 3.295648 2.575316 4.093581 3.624987 23 O 4.203851 3.100745 2.566915 4.154890 2.400355 16 17 18 19 20 16 H 0.000000 17 C 2.243725 0.000000 18 H 2.453553 1.113683 0.000000 19 C 2.197437 2.399875 3.225341 0.000000 20 C 3.231148 1.506656 2.196938 2.279992 0.000000 21 O 2.912135 3.605412 4.401260 1.219294 3.408895 22 O 4.408402 2.493817 2.920671 3.407016 1.219995 23 O 3.229384 2.394035 3.227954 1.399660 1.400738 21 22 23 21 O 0.000000 22 O 4.441527 0.000000 23 O 2.235913 2.233246 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2684089 0.9880644 0.7248890 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.6959722093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000805 0.000026 0.000408 Rot= 1.000000 -0.000005 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.141439129923 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=5.60D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.60D-07 Max=5.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.29D-08 Max=9.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.47D-08 Max=8.68D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=1.64D-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 -0.011687338 -0.006687157 -0.013117171 2 1 -0.000255379 -0.000568508 -0.000663723 3 6 0.012150384 0.001062975 0.003922272 4 1 0.003010404 0.000691999 0.003863246 5 6 0.009891903 0.001424857 0.003339510 6 1 0.002706905 -0.000606912 0.003818630 7 6 -0.013757994 0.010129114 -0.014751478 8 1 -0.000443760 0.000784697 -0.000794390 9 6 0.009124345 0.001149505 -0.001309676 10 1 0.001531332 -0.000109331 0.001292388 11 1 0.002293807 -0.000285018 -0.002277176 12 6 0.009548002 0.000919691 0.000126754 13 1 0.001500472 0.000240728 0.001365401 14 1 0.002288255 0.000374001 -0.001981114 15 6 0.001057200 -0.003940904 0.009854027 16 1 -0.001767741 0.001385125 0.000070965 17 6 0.006427109 0.000304143 0.014040910 18 1 -0.001031673 -0.001519811 0.000412372 19 6 -0.006185981 -0.001500011 0.001260015 20 6 -0.002444207 -0.000419638 0.001502402 21 8 -0.009672041 -0.001807820 -0.000234965 22 8 -0.006112613 -0.000749741 -0.002312609 23 8 -0.008171393 -0.000271985 -0.007426588 ------------------------------------------------------------------- Cartesian Forces: Max 0.014751478 RMS 0.005473187 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 = 0.000005868 at pt 33 Maximum DWI gradient std dev = 0.007167902 at pt 36 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26666 NET REACTION COORDINATE UP TO THIS POINT = 2.37434 # 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 1.172650 1.266839 -0.043585 2 1 0 1.243535 2.381679 -0.016249 3 6 0 2.322378 0.624052 -0.755357 4 1 0 3.024309 1.252569 -1.312068 5 6 0 2.314390 -0.719931 -0.756151 6 1 0 3.008832 -1.360358 -1.308098 7 6 0 1.138512 -1.326301 -0.061806 8 1 0 1.140658 -2.443410 -0.077002 9 6 0 0.937090 -0.807837 1.366985 10 1 0 -0.034173 -1.196177 1.776481 11 1 0 1.738632 -1.202266 2.040788 12 6 0 0.940843 0.714560 1.371421 13 1 0 -0.035763 1.101468 1.769463 14 1 0 1.732308 1.096896 2.064055 15 6 0 -0.041154 -0.756254 -0.917779 16 1 0 -0.021648 -1.188826 -1.945100 17 6 0 -0.028580 0.797341 -0.913680 18 1 0 0.008770 1.242585 -1.934789 19 6 0 -1.289485 -1.102460 -0.158471 20 6 0 -1.277187 1.178453 -0.161050 21 8 0 -1.739268 -2.182392 0.184795 22 8 0 -1.727135 2.259798 0.179716 23 8 0 -1.921017 0.041181 0.341208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117426 0.000000 3 C 1.497220 2.190762 0.000000 4 H 2.244525 2.474913 1.094380 0.000000 5 C 2.399703 3.363654 1.344007 2.168821 0.000000 6 H 3.445681 4.334511 2.171318 2.612975 1.094094 7 C 2.593428 3.709747 2.384623 3.430737 1.494151 8 H 3.710537 4.826569 3.356479 4.328255 2.193005 9 C 2.519817 3.490023 2.910956 3.972289 2.532269 10 H 3.291733 4.200889 3.908551 4.988968 3.486657 11 H 3.280461 4.161873 3.390373 4.349807 2.896034 12 C 1.536551 2.190100 2.537718 3.439680 2.910490 13 H 2.185121 2.542501 3.487617 4.345424 3.901210 14 H 2.187292 2.493438 2.919050 3.618247 3.404885 15 C 2.516036 3.508533 2.741880 3.686176 2.361361 16 H 3.327521 4.250843 3.193192 3.954617 2.662806 17 C 1.555778 2.221213 2.362646 3.112246 2.795789 18 H 2.220778 2.550094 2.669536 3.079181 3.249083 19 C 3.418900 4.309947 4.047551 5.048343 3.673072 20 C 2.454243 2.796920 3.690180 4.453449 4.105780 21 O 4.519803 5.456032 5.025633 6.060629 4.410931 22 O 3.073204 2.979620 4.466383 5.080960 5.107695 23 O 3.349787 3.952227 4.421379 5.353226 4.440963 6 7 8 9 10 6 H 0.000000 7 C 2.247777 0.000000 8 H 2.485694 1.117215 0.000000 9 C 3.428333 1.533239 2.191264 0.000000 10 H 4.336065 2.184358 2.524127 1.123320 0.000000 11 H 3.585170 2.190076 2.526469 1.118952 1.792410 12 C 3.970098 2.501664 3.480033 1.522408 2.183035 13 H 4.980113 3.259836 4.166481 2.180339 2.297656 14 H 4.363374 3.277768 4.179467 2.178597 2.908838 15 C 3.133640 1.565009 2.224878 2.485914 2.729948 16 H 3.101452 2.216228 2.532731 3.469041 3.721609 17 C 3.746611 2.568588 3.545365 2.951364 3.348299 18 H 4.020998 3.373953 4.280083 3.995963 4.441050 19 C 4.456869 2.440208 2.776757 2.715043 2.308382 20 C 5.111872 3.481270 4.355563 3.344139 3.307261 21 O 5.044693 3.012528 2.903557 3.232626 2.532476 22 O 6.143981 4.596778 5.514554 4.232976 4.166478 23 O 5.384044 3.375373 3.965091 3.153066 2.674180 11 12 13 14 15 11 H 0.000000 12 C 2.181454 0.000000 13 H 2.920494 1.123341 0.000000 14 H 2.299289 1.119080 1.792451 0.000000 15 C 3.481333 2.892757 3.266869 3.933277 0.000000 16 H 4.357301 3.943169 4.363901 4.937025 1.114849 17 C 3.981249 2.483610 2.700334 3.472372 1.553651 18 H 4.977443 3.475427 3.707207 4.356899 2.243248 19 C 3.743821 3.258296 3.185286 4.348336 1.501578 20 C 4.428440 2.735566 2.296507 3.743636 2.417335 21 O 4.062161 4.121093 4.024530 5.131978 2.476517 22 O 5.240326 3.305454 2.594178 4.107410 3.625410 23 O 4.222293 3.115288 2.591969 4.174868 2.398924 16 17 18 19 20 16 H 0.000000 17 C 2.238021 0.000000 18 H 2.431624 1.114586 0.000000 19 C 2.192467 2.401971 3.215588 0.000000 20 C 3.219196 1.506890 2.191791 2.280947 0.000000 21 O 2.910987 3.607203 4.390757 1.219177 3.410045 22 O 4.395059 2.493870 2.918770 3.407446 1.219788 23 O 3.216788 2.393291 3.216770 1.398723 1.400060 21 22 23 21 O 0.000000 22 O 4.442210 0.000000 23 O 2.236465 2.232920 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717939 0.9850834 0.7227246 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.6263976215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.001001 0.000041 0.000426 Rot= 1.000000 -0.000005 0.000010 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145076707433 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.68D-05 Max=5.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.99D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=4.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=9.17D-08 Max=9.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.45D-08 Max=8.80D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=1.61D-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 -0.004192636 -0.003538419 -0.007865438 2 1 -0.000352839 -0.000270182 -0.000726303 3 6 0.010150437 0.001204847 0.004882823 4 1 0.002374865 0.000332339 0.003376100 5 6 0.007979004 0.001083385 0.004029627 6 1 0.002077586 -0.000256837 0.003276611 7 6 -0.006775845 0.006113451 -0.009974148 8 1 -0.000415458 0.000482507 -0.000798123 9 6 0.009114606 0.000966518 -0.002627308 10 1 0.001404373 -0.000101703 0.000842316 11 1 0.001882782 -0.000094650 -0.001876052 12 6 0.009769457 0.000967545 -0.001039358 13 1 0.001407949 0.000258293 0.000925359 14 1 0.001907325 0.000151925 -0.001562049 15 6 -0.002592336 -0.001271367 0.005584412 16 1 -0.001132551 0.000752914 0.000115804 17 6 0.000806868 -0.001552393 0.008014331 18 1 -0.000618782 -0.000854301 0.000323526 19 6 -0.005467782 -0.001439233 0.001823574 20 6 -0.002206236 -0.000423549 0.002195114 21 8 -0.009722097 -0.001597125 -0.000174527 22 8 -0.006193231 -0.000603947 -0.002183637 23 8 -0.009205460 -0.000310019 -0.006562655 ------------------------------------------------------------------- Cartesian Forces: Max 0.010150437 RMS 0.004080457 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 = 0.000002343 at pt 33 Maximum DWI gradient std dev = 0.009277413 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26604 NET REACTION COORDINATE UP TO THIS POINT = 2.64037 # 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 1.170299 1.264185 -0.050480 2 1 0 1.239387 2.379528 -0.025339 3 6 0 2.332413 0.625160 -0.749445 4 1 0 3.054705 1.257650 -1.274199 5 6 0 2.322135 -0.718662 -0.751340 6 1 0 3.035285 -1.364433 -1.271849 7 6 0 1.133457 -1.321206 -0.070964 8 1 0 1.136139 -2.438700 -0.086844 9 6 0 0.947050 -0.806843 1.363649 10 1 0 -0.017530 -1.197397 1.785257 11 1 0 1.761885 -1.203149 2.020183 12 6 0 0.951639 0.715594 1.369846 13 1 0 -0.018779 1.104828 1.779343 14 1 0 1.755875 1.098185 2.047368 15 6 0 -0.044803 -0.757014 -0.913179 16 1 0 -0.034217 -1.182196 -1.944279 17 6 0 -0.029087 0.795420 -0.907005 18 1 0 0.001807 1.234656 -1.931602 19 6 0 -1.295210 -1.103958 -0.156358 20 6 0 -1.279653 1.177949 -0.158520 21 8 0 -1.747253 -2.183585 0.184693 22 8 0 -1.732230 2.259342 0.178017 23 8 0 -1.928904 0.040903 0.336196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117763 0.000000 3 C 1.499138 2.190169 0.000000 4 H 2.246891 2.472577 1.094128 0.000000 5 C 2.397835 3.361280 1.343863 2.171601 0.000000 6 H 3.446672 4.335468 2.173802 2.622156 1.093861 7 C 2.585735 3.702531 2.384570 3.433580 1.496304 8 H 3.703221 4.819726 3.355198 4.330556 2.192412 9 C 2.517688 3.488223 2.904312 3.957597 2.524245 10 H 3.292454 4.201487 3.907514 4.982586 3.483899 11 H 3.274959 4.158454 3.367352 4.310437 2.868789 12 C 1.538210 2.190437 2.531029 3.421649 2.904270 13 H 2.188048 2.542581 3.486109 4.335179 3.899918 14 H 2.184358 2.490926 2.894532 3.570042 3.384428 15 C 2.511168 3.503612 2.754700 3.714318 2.372775 16 H 3.319957 4.241495 3.208599 3.992906 2.681485 17 C 1.546577 2.212636 2.372867 3.139787 2.800879 18 H 2.214693 2.544833 2.683414 3.122963 3.254596 19 C 3.420241 4.309991 4.062174 5.074301 3.686143 20 C 2.453849 2.794118 3.701593 4.476355 4.113569 21 O 4.522669 5.457667 5.040371 6.085168 4.425164 22 O 3.076886 2.980991 4.477953 5.101673 5.115672 23 O 3.354250 3.954484 4.436079 5.376821 4.453202 6 7 8 9 10 6 H 0.000000 7 C 2.249654 0.000000 8 H 2.482950 1.117610 0.000000 9 C 3.408442 1.535393 2.191493 0.000000 10 H 4.323596 2.187615 2.525183 1.122810 0.000000 11 H 3.533417 2.186722 2.521449 1.118951 1.794865 12 C 3.955584 2.501509 3.479304 1.522457 2.184352 13 H 4.973363 3.261431 4.168103 2.181769 2.302233 14 H 4.326498 3.275392 4.177139 2.179633 2.912621 15 C 3.159833 1.554328 2.214841 2.483988 2.734271 16 H 3.147573 2.211809 2.529546 3.470758 3.729605 17 C 3.766756 2.555500 3.534112 2.945498 3.349586 18 H 4.048768 3.357833 4.264198 3.989972 4.441880 19 C 4.479437 2.439860 2.774496 2.725148 2.326170 20 C 5.130487 3.475132 4.349866 3.348821 3.318658 21 O 5.066083 3.017872 2.907364 3.247249 2.554665 22 O 6.161417 4.592873 5.510834 4.240962 4.180007 23 O 5.404068 3.376267 3.965083 3.169455 2.699355 11 12 13 14 15 11 H 0.000000 12 C 2.181975 0.000000 13 H 2.924983 1.122899 0.000000 14 H 2.301503 1.119020 1.794792 0.000000 15 C 3.473869 2.893730 3.273654 3.930527 0.000000 16 H 4.352399 3.944230 4.369907 4.933337 1.115375 17 C 3.971182 2.480372 2.704128 3.464978 1.552526 18 H 4.965619 3.474358 3.713273 4.350584 2.237434 19 C 3.754064 3.269312 3.202336 4.360615 1.502220 20 C 4.434786 2.743782 2.313107 3.753229 2.416288 21 O 4.079745 4.134471 4.042795 5.148930 2.477653 22 O 5.252738 3.317645 2.614013 4.124274 3.624434 23 O 4.243277 3.133875 2.619769 4.198041 2.397383 16 17 18 19 20 16 H 0.000000 17 C 2.233144 0.000000 18 H 2.417154 1.115205 0.000000 19 C 2.189267 2.402952 3.209807 0.000000 20 C 3.210971 1.506809 2.188419 2.281960 0.000000 21 O 2.910291 3.608098 4.384323 1.219120 3.411210 22 O 4.385382 2.494201 2.916738 3.408017 1.219629 23 O 3.207238 2.392519 3.208675 1.398171 1.399694 21 22 23 21 O 0.000000 22 O 4.442957 0.000000 23 O 2.237029 2.232750 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2749013 0.9808836 0.7197949 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.4305717678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.001087 0.000048 0.000401 Rot= 1.000000 -0.000006 0.000013 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.147929568837 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=5.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.78D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.58D-07 Max=4.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=8.97D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.42D-08 Max=8.78D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=1.58D-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 -0.000593100 -0.001479259 -0.005009502 2 1 -0.000267128 -0.000098268 -0.000645627 3 6 0.008485940 0.001157071 0.005354918 4 1 0.001797015 0.000074587 0.002744460 5 6 0.006516938 0.000863673 0.004251333 6 1 0.001523793 -0.000013795 0.002581972 7 6 -0.002780681 0.003355202 -0.006898031 8 1 -0.000267282 0.000268979 -0.000690446 9 6 0.008877799 0.000758821 -0.003126782 10 1 0.001226118 -0.000054140 0.000499833 11 1 0.001498943 0.000010743 -0.001412827 12 6 0.009692098 0.000950467 -0.001585031 13 1 0.001261850 0.000218774 0.000588398 14 1 0.001551818 0.000011918 -0.001120389 15 6 -0.003717494 -0.000333984 0.003010175 16 1 -0.000825156 0.000344271 0.000091550 17 6 -0.001272085 -0.001729823 0.004516907 18 1 -0.000469827 -0.000429009 0.000223907 19 6 -0.004886374 -0.001245238 0.001918788 20 6 -0.002254760 -0.000490758 0.002295935 21 8 -0.009453629 -0.001254089 -0.000084680 22 8 -0.006034399 -0.000537269 -0.001914230 23 8 -0.009610397 -0.000348873 -0.005590632 ------------------------------------------------------------------- Cartesian Forces: Max 0.009692098 RMS 0.003448575 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 = 0.000000438 at pt 23 Maximum DWI gradient std dev = 0.010073662 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26662 NET REACTION COORDINATE UP TO THIS POINT = 2.90700 # 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 1.170480 1.263042 -0.056080 2 1 0 1.236062 2.378853 -0.034609 3 6 0 2.342443 0.626364 -0.742166 4 1 0 3.082883 1.260630 -1.238209 5 6 0 2.329761 -0.717399 -0.745653 6 1 0 3.059100 -1.366294 -1.238657 7 6 0 1.131127 -1.317916 -0.078821 8 1 0 1.133109 -2.435602 -0.096674 9 6 0 0.958468 -0.805914 1.359432 10 1 0 -0.000366 -1.197975 1.791465 11 1 0 1.784110 -1.203171 2.001805 12 6 0 0.964188 0.716765 1.367561 13 1 0 -0.000759 1.107970 1.786982 14 1 0 1.778952 1.098253 2.032996 15 6 0 -0.049571 -0.757343 -0.909997 16 1 0 -0.045766 -1.178659 -1.943165 17 6 0 -0.031042 0.793383 -0.902200 18 1 0 -0.005004 1.229861 -1.928617 19 6 0 -1.301299 -1.105443 -0.153918 20 6 0 -1.282662 1.177239 -0.155615 21 8 0 -1.756433 -2.184600 0.184637 22 8 0 -1.738099 2.258792 0.176262 23 8 0 -1.938389 0.040544 0.331029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117943 0.000000 3 C 1.499857 2.189962 0.000000 4 H 2.248271 2.471806 1.093894 0.000000 5 C 2.396161 3.359842 1.343827 2.173110 0.000000 6 H 3.446561 4.335819 2.175037 2.627032 1.093642 7 C 2.581358 3.698522 2.384856 3.435467 1.497334 8 H 3.699055 4.815955 3.354815 4.332073 2.192116 9 C 2.515790 3.487570 2.895431 3.941000 2.513894 10 H 3.292554 4.202023 3.903365 4.972936 3.478134 11 H 3.270113 4.156709 3.344894 4.272567 2.842928 12 C 1.538743 2.191468 2.521649 3.402161 2.896082 13 H 2.189230 2.542255 3.481254 4.322492 3.895836 14 H 2.182116 2.491917 2.870841 3.525250 3.364651 15 C 2.509911 3.500697 2.768491 3.740616 2.385335 16 H 3.316963 4.235747 3.225531 4.029335 2.699986 17 C 1.542775 2.207257 2.384731 3.166663 2.807198 18 H 2.211167 2.539231 2.698589 3.164278 3.262262 19 C 3.424761 4.311931 4.077015 5.098534 3.699369 20 C 2.456659 2.793293 3.713340 4.498550 4.121577 21 O 4.528907 5.461519 5.055815 6.108444 4.440169 22 O 3.083073 2.984044 4.489895 5.122395 5.123976 23 O 3.362949 3.959611 4.452018 5.400398 4.466635 6 7 8 9 10 6 H 0.000000 7 C 2.250475 0.000000 8 H 2.481327 1.117830 0.000000 9 C 3.387734 1.536401 2.192402 0.000000 10 H 4.309327 2.189208 2.526173 1.122376 0.000000 11 H 3.486087 2.183703 2.519186 1.118991 1.796837 12 C 3.939564 2.501963 3.479933 1.522711 2.185473 13 H 4.963790 3.263021 4.170217 2.183086 2.305949 14 H 4.291443 3.273732 4.176211 2.180076 2.914957 15 C 3.184756 1.548916 2.208343 2.483709 2.737604 16 H 3.189315 2.209128 2.525704 3.471969 3.734956 17 C 3.785022 2.546796 3.525686 2.941404 3.349967 18 H 4.074899 3.347194 4.252874 3.985464 4.442232 19 C 4.500865 2.442843 2.774697 2.736146 2.342115 20 C 5.147177 3.472473 4.346497 3.354240 3.328219 21 O 5.087705 3.026310 2.914033 3.263680 2.576644 22 O 6.177084 4.592425 5.509597 4.250152 4.192593 23 O 5.423837 3.381615 3.968417 3.188399 2.724470 11 12 13 14 15 11 H 0.000000 12 C 2.181901 0.000000 13 H 2.928016 1.122531 0.000000 14 H 2.301641 1.119006 1.796660 0.000000 15 C 3.469833 2.896200 3.279553 3.930387 0.000000 16 H 4.348774 3.946334 4.375465 4.931914 1.115776 17 C 3.964121 2.479551 2.707689 3.461849 1.550856 18 H 4.956692 3.473815 3.717600 4.346745 2.233507 19 C 3.765162 3.281429 3.218337 4.373421 1.503215 20 C 4.441385 2.753259 2.328466 3.764270 2.414998 21 O 4.098871 4.149579 4.060901 5.166478 2.479650 22 O 5.265335 3.331576 2.633849 4.142941 3.623280 23 O 4.265597 3.155413 2.648322 4.223040 2.396749 16 17 18 19 20 16 H 0.000000 17 C 2.229972 0.000000 18 H 2.408909 1.115672 0.000000 19 C 2.187037 2.403959 3.206803 0.000000 20 C 3.205542 1.507079 2.186027 2.282758 0.000000 21 O 2.909612 3.609234 4.380855 1.219158 3.412065 22 O 4.378588 2.494904 2.914247 3.408502 1.219559 23 O 3.200069 2.392821 3.202882 1.397978 1.399598 21 22 23 21 O 0.000000 22 O 4.443438 0.000000 23 O 2.237366 2.232642 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2776899 0.9758752 0.7163732 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.1403228407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.001074 0.000049 0.000351 Rot= 1.000000 -0.000007 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.150304308723 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=5.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.64D-05 Max=5.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.55D-07 Max=4.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.73D-08 Max=8.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.40D-08 Max=8.85D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=1.54D-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 0.000667210 -0.000381033 -0.003602529 2 1 -0.000159190 -0.000019751 -0.000529787 3 6 0.007056739 0.000998260 0.005219497 4 1 0.001355714 -0.000036464 0.002140452 5 6 0.005381663 0.000730939 0.003974062 6 1 0.001121751 0.000085958 0.001925738 7 6 -0.000920382 0.001781626 -0.005097904 8 1 -0.000124509 0.000147631 -0.000556904 9 6 0.008289676 0.000582199 -0.003039387 10 1 0.001035207 0.000000268 0.000290731 11 1 0.001198804 0.000029948 -0.001039351 12 6 0.009144598 0.000856683 -0.001703510 13 1 0.001098038 0.000156404 0.000385915 14 1 0.001277539 -0.000031076 -0.000811325 15 6 -0.003380733 -0.000228746 0.001956661 16 1 -0.000651945 0.000149101 0.000085292 17 6 -0.001530046 -0.001314883 0.002977029 18 1 -0.000397707 -0.000217259 0.000176739 19 6 -0.004289287 -0.000989728 0.001727647 20 6 -0.002268982 -0.000561103 0.002051905 21 8 -0.008922838 -0.000772502 -0.000046033 22 8 -0.005707049 -0.000606489 -0.001624272 23 8 -0.009274271 -0.000359985 -0.004860664 ------------------------------------------------------------------- Cartesian Forces: Max 0.009274271 RMS 0.003041701 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 = 0.000000135 at pt 73 Maximum DWI gradient std dev = 0.009293449 at pt 35 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26733 NET REACTION COORDINATE UP TO THIS POINT = 3.17433 # 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 1.171848 1.262899 -0.061002 2 1 0 1.233866 2.379076 -0.043467 3 6 0 2.352258 0.627581 -0.734240 4 1 0 3.108273 1.262281 -1.205231 5 6 0 2.337235 -0.716153 -0.739736 6 1 0 3.080003 -1.366673 -1.209676 7 6 0 1.130428 -1.315856 -0.085811 8 1 0 1.131769 -2.433627 -0.105906 9 6 0 0.970843 -0.805081 1.354891 10 1 0 0.016728 -1.197734 1.795854 11 1 0 1.805120 -1.203065 1.985638 12 6 0 0.977890 0.717978 1.364923 13 1 0 0.017724 1.110529 1.793189 14 1 0 1.801492 1.097898 2.020297 15 6 0 -0.054282 -0.757743 -0.907187 16 1 0 -0.056611 -1.176780 -1.941658 17 6 0 -0.033252 0.791633 -0.898062 18 1 0 -0.011806 1.226790 -1.925575 19 6 0 -1.307522 -1.106804 -0.151432 20 6 0 -1.286132 1.176322 -0.152681 21 8 0 -1.766571 -2.185209 0.184574 22 8 0 -1.744604 2.258014 0.174509 23 8 0 -1.948887 0.040126 0.325602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118036 0.000000 3 C 1.500082 2.189909 0.000000 4 H 2.249222 2.471907 1.093725 0.000000 5 C 2.394881 3.358966 1.343829 2.173795 0.000000 6 H 3.446035 4.335769 2.175477 2.629109 1.093492 7 C 2.579207 3.696622 2.385430 3.436824 1.497880 8 H 3.697016 4.814190 3.354905 4.332991 2.191940 9 C 2.514299 3.487613 2.885359 3.923878 2.502479 10 H 3.291950 4.202154 3.897159 4.961435 3.470719 11 H 3.266611 4.156360 3.323908 4.237662 2.819201 12 C 1.538772 2.192791 2.510686 3.382379 2.886891 13 H 2.189348 2.541952 3.474362 4.308717 3.890065 14 H 2.180707 2.494542 2.848161 3.484068 3.345981 15 C 2.510462 3.499281 2.782170 3.764450 2.397733 16 H 3.316325 4.232324 3.242873 4.062982 2.717956 17 C 1.541113 2.203610 2.396750 3.191401 2.813840 18 H 2.208840 2.534125 2.714246 3.202351 3.270969 19 C 3.430881 4.315283 4.091667 5.120771 3.712540 20 C 2.461213 2.794447 3.725213 4.519518 4.129756 21 O 4.536967 5.466930 5.071564 6.130322 4.455748 22 O 3.090536 2.988889 4.502046 5.142527 5.132536 23 O 3.373963 3.966965 4.468581 5.423281 4.480819 6 7 8 9 10 6 H 0.000000 7 C 2.250889 0.000000 8 H 2.480385 1.117952 0.000000 9 C 3.367632 1.536874 2.193625 0.000000 10 H 4.294811 2.189735 2.527339 1.122033 0.000000 11 H 3.444144 2.181475 2.518381 1.119040 1.798442 12 C 3.923418 2.502873 3.481326 1.523108 2.186204 13 H 4.952906 3.264367 4.172374 2.184056 2.308265 14 H 4.259276 3.272954 4.176235 2.180384 2.916451 15 C 3.207186 1.545861 2.203941 2.483973 2.739538 16 H 3.226484 2.207390 2.522280 3.472903 3.738290 17 C 3.801019 2.540751 3.519530 2.938282 3.349218 18 H 4.098518 3.339832 4.244716 3.981904 4.441640 19 C 4.520816 2.447776 2.777170 2.747907 2.356656 20 C 5.162092 3.472058 4.345131 3.360456 3.336222 21 O 5.109130 3.036689 2.923434 3.281437 2.598362 22 O 6.191216 4.594140 5.510322 4.260223 4.203956 23 O 5.442967 3.389709 3.974430 3.209148 2.749106 11 12 13 14 15 11 H 0.000000 12 C 2.181743 0.000000 13 H 2.929938 1.122242 0.000000 14 H 2.301227 1.119006 1.798212 0.000000 15 C 3.467582 2.899244 3.284457 3.931599 0.000000 16 H 4.346307 3.948895 4.380227 4.931916 1.116121 17 C 3.959061 2.479705 2.710559 3.460767 1.549546 18 H 4.950051 3.473581 3.720698 4.344488 2.230984 19 C 3.776887 3.294278 3.233326 4.386694 1.504532 20 C 4.448565 2.763874 2.343242 3.776428 2.413989 21 O 4.118909 4.165788 4.078387 5.184568 2.482244 22 O 5.278238 3.346755 2.653799 4.162643 3.622436 23 O 4.288801 3.178946 2.677151 4.249261 2.397058 16 17 18 19 20 16 H 0.000000 17 C 2.228068 0.000000 18 H 2.404041 1.116066 0.000000 19 C 2.185082 2.405261 3.205015 0.000000 20 C 3.201445 1.507742 2.183943 2.283227 0.000000 21 O 2.908910 3.610829 4.378775 1.219256 3.412398 22 O 4.373247 2.495878 2.911420 3.408706 1.219552 23 O 3.194062 2.394112 3.198163 1.397984 1.399621 21 22 23 21 O 0.000000 22 O 4.443289 0.000000 23 O 2.237241 2.232395 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2803537 0.9703841 0.7126875 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.7977830549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.001038 0.000048 0.000303 Rot= 1.000000 -0.000008 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.152313931842 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.63D-05 Max=5.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=3.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.51D-07 Max=4.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.45D-08 Max=8.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.37D-08 Max=8.90D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.51D-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 0.001040719 0.000128229 -0.002722675 2 1 -0.000081735 0.000013970 -0.000421119 3 6 0.005781531 0.000829112 0.004586041 4 1 0.001016723 -0.000065289 0.001641142 5 6 0.004435195 0.000626131 0.003326207 6 1 0.000829145 0.000107781 0.001399329 7 6 -0.000021682 0.000941553 -0.003859882 8 1 -0.000026400 0.000081704 -0.000435052 9 6 0.007436715 0.000436006 -0.002626691 10 1 0.000862288 0.000036998 0.000179283 11 1 0.000965801 0.000016255 -0.000773507 12 6 0.008249998 0.000726269 -0.001552814 13 1 0.000943900 0.000102596 0.000278811 14 1 0.001063072 -0.000031678 -0.000619900 15 6 -0.002635995 -0.000283627 0.001676530 16 1 -0.000513509 0.000073069 0.000094732 17 6 -0.001269576 -0.000932588 0.002386847 18 1 -0.000330443 -0.000129090 0.000158289 19 6 -0.003651467 -0.000754273 0.001436595 20 6 -0.002152110 -0.000580476 0.001688315 21 8 -0.008228759 -0.000268274 -0.000074588 22 8 -0.005290947 -0.000734807 -0.001366847 23 8 -0.008422464 -0.000339569 -0.004399044 ------------------------------------------------------------------- Cartesian Forces: Max 0.008422464 RMS 0.002654958 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 = 0.000000125 at pt 71 Maximum DWI gradient std dev = 0.008092754 at pt 35 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26758 NET REACTION COORDINATE UP TO THIS POINT = 3.44191 # 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 1.173861 1.263335 -0.065410 2 1 0 1.232641 2.379789 -0.051736 3 6 0 2.361744 0.628795 -0.726345 4 1 0 3.131012 1.263336 -1.175315 5 6 0 2.344550 -0.714918 -0.734155 6 1 0 3.098362 -1.366251 -1.184777 7 6 0 1.130859 -1.314547 -0.092066 8 1 0 1.131921 -2.432345 -0.114371 9 6 0 0.983870 -0.804347 1.350443 10 1 0 0.033684 -1.196842 1.799261 11 1 0 1.825252 -1.203162 1.971221 12 6 0 0.992373 0.719172 1.362246 13 1 0 0.036582 1.112560 1.798825 14 1 0 1.823854 1.097502 2.008533 15 6 0 -0.058482 -0.758310 -0.904047 16 1 0 -0.066607 -1.175575 -1.939561 17 6 0 -0.035294 0.790137 -0.893830 18 1 0 -0.018368 1.224366 -1.922224 19 6 0 -1.313726 -1.108029 -0.149032 20 6 0 -1.289934 1.175254 -0.149883 21 8 0 -1.777614 -2.185284 0.184422 22 8 0 -1.751742 2.256920 0.172751 23 8 0 -1.960005 0.039676 0.319653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118084 0.000000 3 C 1.500181 2.189966 0.000000 4 H 2.249963 2.472390 1.093613 0.000000 5 C 2.393996 3.358459 1.343845 2.174082 0.000000 6 H 3.445491 4.335610 2.175540 2.629807 1.093402 7 C 2.578379 3.695958 2.386204 3.437954 1.498292 8 H 3.696242 4.813595 3.355228 4.333593 2.191838 9 C 2.513175 3.488082 2.874975 3.907044 2.490982 10 H 3.290817 4.201902 3.889924 4.949144 3.462737 11 H 3.264320 4.157052 3.304656 4.205867 2.797697 12 C 1.538588 2.194248 2.499112 3.362903 2.877480 13 H 2.188951 2.541850 3.466539 4.294618 3.883603 14 H 2.179732 2.497699 2.826406 3.445730 3.328411 15 C 2.511778 3.498728 2.795199 3.785963 2.409421 16 H 3.316547 4.229958 3.259530 4.093547 2.734755 17 C 1.540212 2.200858 2.408294 3.213822 2.820345 18 H 2.206963 2.529575 2.729426 3.236972 3.279590 19 C 3.437797 4.319528 4.105963 5.141238 3.725572 20 C 2.466816 2.797127 3.737069 4.539167 4.138066 21 O 4.546053 5.473326 5.087517 6.151137 4.471912 22 O 3.098884 2.995335 4.514414 5.161955 5.141391 23 O 3.386256 3.975808 4.485386 5.445249 4.495454 6 7 8 9 10 6 H 0.000000 7 C 2.251168 0.000000 8 H 2.479761 1.118020 0.000000 9 C 3.348754 1.537121 2.194988 0.000000 10 H 4.280822 2.189696 2.528750 1.121759 0.000000 11 H 3.407012 2.179849 2.518192 1.119081 1.799813 12 C 3.907878 2.504041 3.483092 1.523589 2.186591 13 H 4.941749 3.265541 4.174498 2.184705 2.309404 14 H 4.229855 3.272726 4.176758 2.180753 2.917622 15 C 3.227083 1.543776 2.200691 2.484218 2.740197 16 H 3.259307 2.206009 2.519377 3.473534 3.740228 17 C 3.815031 2.536225 3.514874 2.935615 3.347475 18 H 4.119360 3.334109 4.238282 3.978757 4.440091 19 C 4.539379 2.453954 2.781403 2.760361 2.370495 20 C 5.175654 3.473139 4.345275 3.367489 3.343347 21 O 5.130366 3.048580 2.935253 3.300361 2.620214 22 O 6.204334 4.597270 5.512454 4.271052 4.214469 23 O 5.461411 3.399540 3.982370 3.231300 2.773628 11 12 13 14 15 11 H 0.000000 12 C 2.181721 0.000000 13 H 2.931148 1.122003 0.000000 14 H 2.300967 1.119008 1.799596 0.000000 15 C 3.466051 2.902298 3.288572 3.933236 0.000000 16 H 4.344434 3.951384 4.384260 4.932359 1.116453 17 C 3.955173 2.480124 2.712842 3.460436 1.548655 18 H 4.944769 3.473408 3.723133 4.342893 2.229192 19 C 3.789156 3.307676 3.247845 4.400438 1.505984 20 C 4.456493 2.775513 2.358185 3.789522 2.413277 21 O 4.139789 4.182818 4.095532 5.203329 2.485243 22 O 5.291649 3.362995 2.674281 4.183208 3.621910 23 O 4.312829 3.203943 2.706546 4.276552 2.397918 16 17 18 19 20 16 H 0.000000 17 C 2.226782 0.000000 18 H 2.400489 1.116439 0.000000 19 C 2.183085 2.406688 3.203471 0.000000 20 C 3.197793 1.508606 2.181853 2.283407 0.000000 21 O 2.908326 3.612677 4.377056 1.219370 3.412156 22 O 4.368474 2.497046 2.908552 3.408560 1.219573 23 O 3.188391 2.395881 3.193659 1.398059 1.399642 21 22 23 21 O 0.000000 22 O 4.442295 0.000000 23 O 2.236515 2.231843 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2830353 0.9645580 0.7088646 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.4282911823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.001013 0.000047 0.000269 Rot= 1.000000 -0.000009 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.154000292576 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.62D-05 Max=5.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=3.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.46D-07 Max=4.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.16D-08 Max=7.63D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.35D-08 Max=8.94D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001123732 0.000303832 -0.002006792 2 1 -0.000031672 0.000023792 -0.000323067 3 6 0.004619140 0.000682926 0.003653587 4 1 0.000746032 -0.000061218 0.001232535 5 6 0.003595191 0.000533414 0.002492630 6 1 0.000606532 0.000099795 0.000992185 7 6 0.000475680 0.000509948 -0.002845234 8 1 0.000035257 0.000047024 -0.000327960 9 6 0.006457824 0.000315582 -0.002056676 10 1 0.000712996 0.000051141 0.000124348 11 1 0.000777948 0.000001783 -0.000575894 12 6 0.007184509 0.000584899 -0.001234799 13 1 0.000804158 0.000066947 0.000222944 14 1 0.000882679 -0.000025480 -0.000486408 15 6 -0.001893320 -0.000317037 0.001669704 16 1 -0.000387373 0.000045342 0.000107449 17 6 -0.000928864 -0.000679496 0.002151471 18 1 -0.000259096 -0.000095881 0.000149064 19 6 -0.003013490 -0.000571606 0.001142320 20 6 -0.001929113 -0.000536932 0.001319409 21 8 -0.007435703 0.000149492 -0.000155181 22 8 -0.004826437 -0.000833831 -0.001152493 23 8 -0.007316611 -0.000294438 -0.004093143 ------------------------------------------------------------------- Cartesian Forces: Max 0.007435703 RMS 0.002268480 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 = 0.000000092 at pt 47 Maximum DWI gradient std dev = 0.007217555 at pt 47 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26762 NET REACTION COORDINATE UP TO THIS POINT = 3.70952 # 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 1.176362 1.264038 -0.069218 2 1 0 1.232259 2.380701 -0.059217 3 6 0 2.370772 0.630018 -0.719103 4 1 0 3.151184 1.264252 -1.148657 5 6 0 2.351652 -0.713674 -0.729386 6 1 0 3.114474 -1.365425 -1.163817 7 6 0 1.132269 -1.313663 -0.097493 8 1 0 1.133432 -2.431455 -0.121891 9 6 0 0.997407 -0.803713 1.346441 10 1 0 0.050597 -1.195582 1.802316 11 1 0 1.844835 -1.203495 1.958360 12 6 0 1.007445 0.720300 1.359851 13 1 0 0.055863 1.114250 1.804494 14 1 0 1.846294 1.097116 1.997447 15 6 0 -0.062005 -0.759039 -0.900175 16 1 0 -0.075487 -1.174606 -1.936686 17 6 0 -0.037015 0.788795 -0.889091 18 1 0 -0.024387 1.222011 -1.918382 19 6 0 -1.319822 -1.109152 -0.146768 20 6 0 -1.293950 1.174119 -0.147295 21 8 0 -1.789593 -2.184785 0.184068 22 8 0 -1.759571 2.255485 0.170946 23 8 0 -1.971522 0.039221 0.312910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118106 0.000000 3 C 1.500316 2.190104 0.000000 4 H 2.250580 2.472976 1.093532 0.000000 5 C 2.393422 3.358173 1.343867 2.174220 0.000000 6 H 3.445069 4.335475 2.175467 2.629977 1.093348 7 C 2.578233 3.695915 2.387087 3.438984 1.498723 8 H 3.696117 4.813579 3.355635 4.334030 2.191775 9 C 2.512311 3.488771 2.864993 3.891111 2.480149 10 H 3.289334 4.201360 3.882471 4.936868 3.454939 11 H 3.262921 4.158405 3.287429 4.177305 2.778627 12 C 1.538318 2.195729 2.487742 3.344266 2.868464 13 H 2.188322 2.541894 3.458587 4.280726 3.877177 14 H 2.178939 2.500899 2.805869 3.410079 3.312094 15 C 2.513341 3.498614 2.807253 3.805264 2.420117 16 H 3.316858 4.227919 3.274654 4.120731 2.749733 17 C 1.539588 2.198616 2.418997 3.233890 2.826419 18 H 2.205214 2.525513 2.743267 3.267799 3.287271 19 C 3.445139 4.324333 4.119802 5.160109 3.738391 20 C 2.473181 2.800952 3.748760 4.557419 4.146445 21 O 4.555812 5.480369 5.103673 6.171166 4.488705 22 O 3.108111 3.003282 4.527038 5.180677 5.150598 23 O 3.399320 3.985627 4.502179 5.466168 4.510329 6 7 8 9 10 6 H 0.000000 7 C 2.251414 0.000000 8 H 2.479225 1.118059 0.000000 9 C 3.331499 1.537265 2.196371 0.000000 10 H 4.267802 2.189345 2.530313 1.121532 0.000000 11 H 3.374344 2.178629 2.518219 1.119109 1.801029 12 C 3.893421 2.505282 3.484966 1.524105 2.186764 13 H 4.931000 3.266644 4.176618 2.185154 2.309839 14 H 4.203092 3.272685 4.177389 2.181185 2.918744 15 C 3.244570 1.542140 2.198129 2.484277 2.739837 16 H 3.287794 2.204686 2.516870 3.473843 3.741186 17 C 3.827274 2.532623 3.511204 2.933209 3.345011 18 H 4.137227 3.329134 4.232699 3.975763 4.437789 19 C 4.556649 2.461098 2.787034 2.773539 2.384207 20 C 5.188141 3.475353 4.346607 3.375409 3.350264 21 O 5.151507 3.061929 2.949328 3.320518 2.642640 22 O 6.216825 4.601480 5.515671 4.282687 4.224682 23 O 5.479153 3.410608 3.991746 3.254730 2.798577 11 12 13 14 15 11 H 0.000000 12 C 2.181840 0.000000 13 H 2.931900 1.121790 0.000000 14 H 2.300944 1.119012 1.800880 0.000000 15 C 3.464795 2.905148 3.292163 3.934861 0.000000 16 H 4.342794 3.953551 4.387771 4.932683 1.116796 17 C 3.952033 2.480590 2.714765 3.460349 1.548075 18 H 4.940264 3.473212 3.725299 4.341516 2.227717 19 C 3.802042 3.321591 3.262429 4.414699 1.507417 20 C 4.465289 2.788164 2.373828 3.803548 2.412803 21 O 4.161744 4.200643 4.112799 5.222920 2.488553 22 O 5.305765 3.380335 2.695681 4.204782 3.621655 23 O 4.337792 3.230201 2.736932 4.304942 2.398969 16 17 18 19 20 16 H 0.000000 17 C 2.225731 0.000000 18 H 2.397232 1.116815 0.000000 19 C 2.180931 2.408078 3.201733 0.000000 20 C 3.194226 1.509511 2.179641 2.283418 0.000000 21 O 2.907958 3.614607 4.375216 1.219477 3.411407 22 O 4.363918 2.498412 2.905895 3.408094 1.219604 23 O 3.182610 2.397704 3.188886 1.398134 1.399602 21 22 23 21 O 0.000000 22 O 4.440391 0.000000 23 O 2.235152 2.230897 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2857645 0.9584419 0.7049677 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.0420892023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.001002 0.000044 0.000250 Rot= 1.000000 -0.000009 -0.000041 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.155391346930 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=5.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.84D-08 Max=7.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.32D-08 Max=8.97D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.07D-09 Max=1.38D-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 0.001102933 0.000304766 -0.001361566 2 1 0.000001484 0.000021354 -0.000232604 3 6 0.003553523 0.000559455 0.002608420 4 1 0.000524781 -0.000045701 0.000883711 5 6 0.002824490 0.000452176 0.001632792 6 1 0.000430911 0.000082777 0.000669894 7 6 0.000767614 0.000295777 -0.001953268 8 1 0.000073269 0.000029235 -0.000232092 9 6 0.005461080 0.000219025 -0.001434305 10 1 0.000583637 0.000049573 0.000098998 11 1 0.000621162 -0.000006054 -0.000417347 12 6 0.006076566 0.000444331 -0.000831504 13 1 0.000675761 0.000044939 0.000190535 14 1 0.000721694 -0.000021661 -0.000376053 15 6 -0.001257781 -0.000321494 0.001708489 16 1 -0.000274217 0.000032431 0.000117411 17 6 -0.000611976 -0.000509592 0.002012201 18 1 -0.000188248 -0.000081579 0.000141296 19 6 -0.002417017 -0.000440631 0.000879510 20 6 -0.001648023 -0.000446265 0.000987829 21 8 -0.006569338 0.000432833 -0.000272387 22 8 -0.004319148 -0.000861560 -0.000983477 23 8 -0.006133160 -0.000234132 -0.003836482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006569338 RMS 0.001896551 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 = 0.000000072 at pt 70 Maximum DWI gradient std dev = 0.006671338 at pt 47 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26757 NET REACTION COORDINATE UP TO THIS POINT = 3.97709 # 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 1.179329 1.264788 -0.072212 2 1 0 1.232697 2.381609 -0.065571 3 6 0 2.379133 0.631266 -0.713116 4 1 0 3.168549 1.265275 -1.126041 5 6 0 2.358403 -0.712403 -0.725848 6 1 0 3.128336 -1.364379 -1.147099 7 6 0 1.134634 -1.313000 -0.101856 8 1 0 1.136278 -2.430770 -0.128155 9 6 0 1.011405 -0.803176 1.343244 10 1 0 0.067560 -1.194189 1.805488 11 1 0 1.864076 -1.204010 1.947168 12 6 0 1.023003 0.721311 1.358068 13 1 0 0.075568 1.115726 1.810587 14 1 0 1.868871 1.096714 1.987180 15 6 0 -0.064753 -0.759930 -0.895322 16 1 0 -0.082953 -1.173750 -1.932852 17 6 0 -0.038315 0.787546 -0.883607 18 1 0 -0.029541 1.219476 -1.913902 19 6 0 -1.325748 -1.110216 -0.144667 20 6 0 -1.298077 1.173009 -0.144966 21 8 0 -1.802516 -2.183738 0.183359 22 8 0 -1.768133 2.253740 0.169021 23 8 0 -1.983295 0.038796 0.305135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118115 0.000000 3 C 1.500546 2.190281 0.000000 4 H 2.251123 2.473524 1.093459 0.000000 5 C 2.393061 3.357989 1.343889 2.174328 0.000000 6 H 3.444783 4.335386 2.175372 2.630046 1.093307 7 C 2.578346 3.696088 2.388009 3.439952 1.499231 8 H 3.696232 4.813751 3.356029 4.334357 2.191714 9 C 2.511611 3.489496 2.856032 3.876742 2.470584 10 H 3.287606 4.200563 3.875438 4.925338 3.447860 11 H 3.262168 4.160099 3.272711 4.152546 2.762436 12 C 1.538020 2.197113 2.477297 3.327170 2.860339 13 H 2.187565 2.541923 3.451115 4.267632 3.871292 14 H 2.178259 2.503888 2.787223 3.377828 3.297434 15 C 2.514902 3.498732 2.818014 3.822163 2.429540 16 H 3.316897 4.225902 3.287508 4.143918 2.762231 17 C 1.539084 2.196745 2.428486 3.251304 2.831783 18 H 2.203462 2.521929 2.754921 3.294026 3.293313 19 C 3.452724 4.329519 4.133042 5.177331 3.750866 20 C 2.480173 2.805679 3.760074 4.574033 4.154763 21 O 4.566076 5.487884 5.119971 6.190453 4.506077 22 O 3.118293 3.012700 4.539868 5.198565 5.160145 23 O 3.412864 3.996098 4.518699 5.485802 4.525215 6 7 8 9 10 6 H 0.000000 7 C 2.251670 0.000000 8 H 2.478655 1.118080 0.000000 9 C 3.316346 1.537342 2.197651 0.000000 10 H 4.256182 2.188773 2.531850 1.121340 0.000000 11 H 3.346425 2.177720 2.518253 1.119125 1.802121 12 C 3.880514 2.506445 3.486733 1.524604 2.186824 13 H 4.921201 3.267687 4.178692 2.185495 2.309935 14 H 4.179346 3.272598 4.177856 2.181624 2.919926 15 C 3.259535 1.540781 2.196071 2.484182 2.738697 16 H 3.311515 2.203283 2.514668 3.473867 3.741425 17 C 3.837693 2.529672 3.508267 2.931071 3.342113 18 H 4.151684 3.324493 4.227567 3.972870 4.434983 19 C 4.572564 2.469096 2.793870 2.787550 2.398220 20 C 5.199591 3.478532 4.348976 3.384344 3.357508 21 O 5.172502 3.076749 2.965566 3.342070 2.666025 22 O 6.228833 4.606633 5.519833 4.295273 4.235092 23 O 5.496059 3.422642 4.002279 3.279454 2.824414 11 12 13 14 15 11 H 0.000000 12 C 2.182042 0.000000 13 H 2.932336 1.121593 0.000000 14 H 2.301077 1.119018 1.802077 0.000000 15 C 3.463718 2.907757 3.295408 3.936349 0.000000 16 H 4.341244 3.955319 4.390919 4.932674 1.117161 17 C 3.949517 2.481107 2.716497 3.460399 1.547746 18 H 4.936288 3.473011 3.727416 4.340217 2.226386 19 C 3.815698 3.336066 3.277426 4.429548 1.508738 20 C 4.475093 2.801884 2.390475 3.818563 2.412545 21 O 4.185067 4.219338 4.130561 5.243493 2.492108 22 O 5.320788 3.398913 2.718280 4.227553 3.621676 23 O 4.363841 3.257657 2.768589 4.334472 2.399971 16 17 18 19 20 16 H 0.000000 17 C 2.224767 0.000000 18 H 2.393897 1.117205 0.000000 19 C 2.178574 2.409360 3.199658 0.000000 20 C 3.190664 1.510356 2.177264 2.283392 0.000000 21 O 2.907804 3.616539 4.373078 1.219573 3.410279 22 O 4.359517 2.500004 2.903614 3.407390 1.219640 23 O 3.176500 2.399309 3.183597 1.398183 1.399483 21 22 23 21 O 0.000000 22 O 4.437635 0.000000 23 O 2.233196 2.229530 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2884771 0.9520599 0.7010413 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 478.6421925953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000998 0.000039 0.000242 Rot= 1.000000 -0.000008 -0.000058 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.156516380210 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.60D-05 Max=5.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.50D-08 Max=6.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.28D-08 Max=8.97D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.04D-09 Max=1.45D-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 0.001029453 0.000233381 -0.000783421 2 1 0.000023139 0.000014590 -0.000150280 3 6 0.002584710 0.000451267 0.001599297 4 1 0.000345948 -0.000025933 0.000578391 5 6 0.002111277 0.000380876 0.000860357 6 1 0.000290816 0.000063632 0.000409098 7 6 0.000916090 0.000187948 -0.001174417 8 1 0.000094035 0.000019656 -0.000147182 9 6 0.004515683 0.000143731 -0.000836590 10 1 0.000471153 0.000040877 0.000088957 11 1 0.000489055 -0.000009006 -0.000286670 12 6 0.005007021 0.000313462 -0.000417625 13 1 0.000556777 0.000029706 0.000167861 14 1 0.000575834 -0.000019118 -0.000278065 15 6 -0.000748675 -0.000307874 0.001711619 16 1 -0.000177561 0.000023079 0.000122224 17 6 -0.000343633 -0.000383637 0.001877177 18 1 -0.000123120 -0.000071729 0.000132393 19 6 -0.001889273 -0.000347415 0.000655418 20 6 -0.001351288 -0.000334222 0.000705632 21 8 -0.005639884 0.000579440 -0.000413748 22 8 -0.003761476 -0.000813712 -0.000861666 23 8 -0.004976081 -0.000168996 -0.003558759 ------------------------------------------------------------------- Cartesian Forces: Max 0.005639884 RMS 0.001553982 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 = 0.000000067 at pt 69 Maximum DWI gradient std dev = 0.006157449 at pt 35 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26746 NET REACTION COORDINATE UP TO THIS POINT = 4.24456 # 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 1.182747 1.265451 -0.074103 2 1 0 1.233956 2.382388 -0.070345 3 6 0 2.386499 0.632545 -0.708971 4 1 0 3.182551 1.266521 -1.108802 5 6 0 2.364549 -0.711100 -0.723904 6 1 0 3.139626 -1.363182 -1.135350 7 6 0 1.137931 -1.312455 -0.104830 8 1 0 1.140422 -2.430196 -0.132739 9 6 0 1.025831 -0.802742 1.341221 10 1 0 0.084607 -1.192819 1.809190 11 1 0 1.883070 -1.204654 1.937924 12 6 0 1.038943 0.722153 1.357229 13 1 0 0.095575 1.117002 1.817364 14 1 0 1.891452 1.096296 1.978085 15 6 0 -0.066641 -0.760979 -0.889314 16 1 0 -0.088685 -1.173006 -1.927903 17 6 0 -0.039106 0.786374 -0.877227 18 1 0 -0.033491 1.216682 -1.908664 19 6 0 -1.331444 -1.111244 -0.142768 20 6 0 -1.302218 1.172010 -0.142949 21 8 0 -1.816255 -2.182227 0.182084 22 8 0 -1.777359 2.251771 0.166863 23 8 0 -1.995176 0.038430 0.296182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118116 0.000000 3 C 1.500881 2.190468 0.000000 4 H 2.251626 2.473980 1.093385 0.000000 5 C 2.392833 3.357834 1.343907 2.174457 0.000000 6 H 3.444609 4.335333 2.175299 2.630187 1.093272 7 C 2.578478 3.696251 2.388918 3.440865 1.499824 8 H 3.696355 4.813897 3.356357 4.334595 2.191632 9 C 2.511013 3.490112 2.848640 3.864700 2.462784 10 H 3.285696 4.199495 3.869340 4.915312 3.441911 11 H 3.261921 4.161894 3.261103 4.132542 2.749681 12 C 1.537714 2.198266 2.468424 3.312507 2.853517 13 H 2.186694 2.541762 3.444619 4.256081 3.866296 14 H 2.177694 2.506471 2.771354 3.350341 3.285003 15 C 2.516338 3.499002 2.827071 3.836168 2.437321 16 H 3.316502 4.223828 3.297324 4.162116 2.771521 17 C 1.538651 2.195222 2.436295 3.265462 2.836105 18 H 2.201642 2.518871 2.763482 3.314391 3.297059 19 C 3.460427 4.334972 4.145418 5.192605 3.762738 20 C 2.487674 2.811132 3.770681 4.588568 4.162787 21 O 4.576694 5.495745 5.136152 6.208729 4.523732 22 O 3.129396 3.023465 4.552657 5.215241 5.169861 23 O 3.426644 4.006965 4.534576 5.503730 4.539776 6 7 8 9 10 6 H 0.000000 7 C 2.251961 0.000000 8 H 2.478016 1.118093 0.000000 9 C 3.303881 1.537347 2.198703 0.000000 10 H 4.246467 2.187984 2.533167 1.121185 0.000000 11 H 3.324016 2.177085 2.518159 1.119128 1.803103 12 C 3.869683 2.507398 3.488210 1.525036 2.186812 13 H 4.912849 3.268577 4.180577 2.185751 2.309862 14 H 4.159381 3.272370 4.178010 2.182027 2.921175 15 C 3.271595 1.539654 2.194469 2.484054 2.737021 16 H 3.329610 2.201733 2.512737 3.473674 3.741161 17 C 3.845979 2.527270 3.505977 2.929315 3.339063 18 H 4.162017 3.320027 4.222760 3.970137 4.431939 19 C 4.586847 2.477850 2.801760 2.802524 2.412881 20 C 5.209802 3.482577 4.352296 3.394439 3.365493 21 O 5.192998 3.092901 2.983713 3.365120 2.690665 22 O 6.240223 4.612638 5.524855 4.308948 4.246099 23 O 5.511805 3.435413 4.013735 3.305474 2.851432 11 12 13 14 15 11 H 0.000000 12 C 2.182280 0.000000 13 H 2.932535 1.121416 0.000000 14 H 2.301316 1.119025 1.803173 0.000000 15 C 3.462874 2.910146 3.298368 3.937712 0.000000 16 H 4.339751 3.956674 4.393759 4.932283 1.117551 17 C 3.947661 2.481754 2.718137 3.460622 1.547646 18 H 4.932780 3.472856 3.729595 4.338976 2.225155 19 C 3.830288 3.351130 3.292959 4.445032 1.509882 20 C 4.486048 2.816725 2.408252 3.834585 2.412500 21 O 4.209944 4.238932 4.148993 5.265113 2.495794 22 O 5.336878 3.418809 2.742213 4.251566 3.621978 23 O 4.391055 3.286210 2.801526 4.365060 2.400771 16 17 18 19 20 16 H 0.000000 17 C 2.223859 0.000000 18 H 2.390402 1.117614 0.000000 19 C 2.175999 2.410503 3.197235 0.000000 20 C 3.187134 1.511070 2.174722 2.283441 0.000000 21 O 2.907760 3.618424 4.370590 1.219661 3.408927 22 O 4.355313 2.501806 2.901774 3.406549 1.219682 23 O 3.169990 2.400525 3.177709 1.398202 1.399296 21 22 23 21 O 0.000000 22 O 4.434194 0.000000 23 O 2.230773 2.227789 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2910372 0.9454826 0.6971460 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 478.2311813746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000990 0.000032 0.000238 Rot= 1.000000 -0.000006 -0.000078 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157410304582 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.59D-05 Max=5.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.13D-08 Max=6.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.24D-08 Max=8.94D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=1.41D-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 0.000916430 0.000151378 -0.000298817 2 1 0.000035031 0.000008269 -0.000080034 3 6 0.001730153 0.000352826 0.000740219 4 1 0.000208555 -0.000005271 0.000319479 5 6 0.001463238 0.000315507 0.000248128 6 1 0.000181427 0.000044831 0.000202950 7 6 0.000944586 0.000125137 -0.000531493 8 1 0.000100003 0.000013522 -0.000076078 9 6 0.003664250 0.000087355 -0.000324729 10 1 0.000375353 0.000030679 0.000086970 11 1 0.000380014 -0.000009191 -0.000182652 12 6 0.004028887 0.000201640 -0.000056423 13 1 0.000448546 0.000017559 0.000149306 14 1 0.000447217 -0.000016109 -0.000193434 15 6 -0.000368945 -0.000279138 0.001656458 16 1 -0.000100299 0.000015303 0.000121009 17 6 -0.000136696 -0.000284572 0.001720074 18 1 -0.000068452 -0.000062113 0.000121543 19 6 -0.001445342 -0.000276872 0.000469939 20 6 -0.001071697 -0.000225748 0.000476968 21 8 -0.004666024 0.000607973 -0.000563485 22 8 -0.003154161 -0.000703959 -0.000784742 23 8 -0.003912074 -0.000109004 -0.003221156 ------------------------------------------------------------------- Cartesian Forces: Max 0.004666024 RMS 0.001251371 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 = 0.000000070 at pt 69 Maximum DWI gradient std dev = 0.005426657 at pt 35 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26732 NET REACTION COORDINATE UP TO THIS POINT = 4.51188 # 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 1.186534 1.265970 -0.074623 2 1 0 1.235965 2.382992 -0.073107 3 6 0 2.392452 0.633838 -0.707128 4 1 0 3.192536 1.268002 -1.098334 5 6 0 2.369723 -0.709787 -0.723789 6 1 0 3.147864 -1.361871 -1.129331 7 6 0 1.142030 -1.311999 -0.106095 8 1 0 1.145669 -2.429715 -0.135222 9 6 0 1.040606 -0.802412 1.340691 10 1 0 0.101725 -1.191568 1.813828 11 1 0 1.901852 -1.205363 1.930875 12 6 0 1.055087 0.722786 1.357602 13 1 0 0.115631 1.118016 1.824991 14 1 0 1.913764 1.095909 1.970529 15 6 0 -0.067627 -0.762157 -0.882082 16 1 0 -0.092413 -1.172386 -1.921767 17 6 0 -0.039337 0.785286 -0.869895 18 1 0 -0.035961 1.213639 -1.902614 19 6 0 -1.336840 -1.112234 -0.141126 20 6 0 -1.306277 1.171186 -0.141297 21 8 0 -1.830438 -2.180417 0.179986 22 8 0 -1.786992 2.249728 0.164319 23 8 0 -2.006961 0.038150 0.286085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118116 0.000000 3 C 1.501297 2.190659 0.000000 4 H 2.252117 2.474361 1.093315 0.000000 5 C 2.392691 3.357690 1.343921 2.174616 0.000000 6 H 3.444528 4.335316 2.175259 2.630434 1.093243 7 C 2.578545 3.696332 2.389786 3.441731 1.500478 8 H 3.696408 4.813955 3.356621 4.334785 2.191546 9 C 2.510501 3.490529 2.843214 3.855678 2.457073 10 H 3.283680 4.198155 3.864552 4.907472 3.437358 11 H 3.262084 4.163610 3.253062 4.118192 2.740756 12 C 1.537399 2.199074 2.461619 3.301146 2.848284 13 H 2.185694 2.541277 3.439473 4.246842 3.862392 14 H 2.177253 2.508474 2.759076 3.329083 3.275330 15 C 2.517580 3.499394 2.833972 3.846683 2.443045 16 H 3.315603 4.221711 3.303384 4.174257 2.776915 17 C 1.538269 2.194067 2.441931 3.275698 2.839042 18 H 2.199724 2.516402 2.768131 3.327614 3.297956 19 C 3.468097 4.340571 4.156531 5.205479 3.773601 20 C 2.495503 2.817112 3.780147 4.600501 4.170172 21 O 4.587432 5.503779 5.151680 6.225428 4.541025 22 O 3.141135 3.035193 4.564897 5.230084 5.179358 23 O 3.440357 4.017943 4.549302 5.519412 4.553528 6 7 8 9 10 6 H 0.000000 7 C 2.252303 0.000000 8 H 2.477364 1.118102 0.000000 9 C 3.294622 1.537255 2.199425 0.000000 10 H 4.239121 2.186971 2.534092 1.121071 0.000000 11 H 3.307855 2.176682 2.517858 1.119120 1.803980 12 C 3.861391 2.508050 3.489268 1.525361 2.186731 13 H 4.906352 3.269183 4.182082 2.185903 2.309654 14 H 4.144009 3.271996 4.177821 2.182367 2.922430 15 C 3.280269 1.538750 2.193316 2.484053 2.735143 16 H 3.341146 2.200002 2.511069 3.473362 3.740685 17 C 3.851732 2.525396 3.504314 2.928098 3.336199 18 H 4.167489 3.315719 4.218289 3.967681 4.428987 19 C 4.599069 2.487153 2.810452 2.818515 2.428500 20 C 5.218425 3.487356 4.356439 3.405765 3.374550 21 O 5.212276 3.109913 3.003118 3.389547 2.716710 22 O 6.250599 4.619328 5.530589 4.323740 4.258011 23 O 5.525910 3.448601 4.025783 3.332627 2.879715 11 12 13 14 15 11 H 0.000000 12 C 2.182524 0.000000 13 H 2.932557 1.121266 0.000000 14 H 2.301645 1.119030 1.804149 0.000000 15 C 3.462370 2.912341 3.301043 3.938999 0.000000 16 H 4.338321 3.957612 4.396296 4.931519 1.117965 17 C 3.946544 2.482622 2.719768 3.461084 1.547750 18 H 4.929740 3.472799 3.731912 4.337802 2.224019 19 C 3.845905 3.366720 3.308974 4.461100 1.510785 20 C 4.498219 2.832631 2.427125 3.851511 2.412641 21 O 4.236311 4.259298 4.168080 5.287666 2.499391 22 O 5.354059 3.439897 2.767414 4.276598 3.622517 23 O 4.419329 3.315571 2.835443 4.396395 2.401276 16 17 18 19 20 16 H 0.000000 17 C 2.223000 0.000000 18 H 2.386770 1.118037 0.000000 19 C 2.173223 2.411473 3.194497 0.000000 20 C 3.183688 1.511592 2.172037 2.283625 0.000000 21 O 2.907615 3.620178 4.367722 1.219740 3.407522 22 O 4.351347 2.503695 2.900311 3.405690 1.219730 23 O 3.163148 2.401259 3.171280 1.398197 1.399065 21 22 23 21 O 0.000000 22 O 4.430386 0.000000 23 O 2.228106 2.225824 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2932607 0.9388700 0.6933761 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.8153295989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000968 0.000025 0.000235 Rot= 1.000000 -0.000004 -0.000101 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158112886143 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.59D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=4.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.75D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.19D-08 Max=8.88D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.97D-09 Max=1.36D-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 0.000773483 0.000087236 0.000058955 2 1 0.000038375 0.000004171 -0.000026664 3 6 0.001024822 0.000263718 0.000109176 4 1 0.000109995 0.000011515 0.000121629 5 6 0.000907091 0.000251475 -0.000166921 6 1 0.000099409 0.000028756 0.000054842 7 6 0.000874892 0.000080569 -0.000055060 8 1 0.000093495 0.000008903 -0.000022345 9 6 0.002930263 0.000049064 0.000056670 10 1 0.000297232 0.000021670 0.000088427 11 1 0.000293477 -0.000007497 -0.000106849 12 6 0.003177554 0.000117316 0.000207164 13 1 0.000354418 0.000008014 0.000132792 14 1 0.000339715 -0.000012357 -0.000126591 15 6 -0.000117484 -0.000236745 0.001539106 16 1 -0.000044451 0.000009499 0.000113749 17 6 -0.000000985 -0.000206623 0.001535053 18 1 -0.000028161 -0.000052104 0.000108620 19 6 -0.001090391 -0.000218217 0.000322666 20 6 -0.000831287 -0.000138457 0.000304850 21 8 -0.003691349 0.000546103 -0.000697096 22 8 -0.002522294 -0.000554157 -0.000739944 23 8 -0.002987820 -0.000061852 -0.002812229 ------------------------------------------------------------------- Cartesian Forces: Max 0.003691349 RMS 0.000994005 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.004844542 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26721 NET REACTION COORDINATE UP TO THIS POINT = 4.77909 # 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 1.190506 1.266350 -0.073668 2 1 0 1.238530 2.383436 -0.073682 3 6 0 2.396647 0.635093 -0.707715 4 1 0 3.198169 1.269624 -1.095222 5 6 0 2.373567 -0.708524 -0.725486 6 1 0 3.152723 -1.360506 -1.129195 7 6 0 1.146647 -1.311647 -0.105505 8 1 0 1.151594 -2.429346 -0.135394 9 6 0 1.055597 -0.802170 1.341793 10 1 0 0.118906 -1.190487 1.819755 11 1 0 1.920469 -1.206038 1.925991 12 6 0 1.071204 0.723210 1.359282 13 1 0 0.135458 1.118722 1.833544 14 1 0 1.935533 1.095627 1.964655 15 6 0 -0.067783 -0.763394 -0.873732 16 1 0 -0.094092 -1.171869 -1.914537 17 6 0 -0.039057 0.784297 -0.861705 18 1 0 -0.036903 1.210431 -1.895816 19 6 0 -1.341885 -1.113155 -0.139790 20 6 0 -1.310184 1.170560 -0.140022 21 8 0 -1.844472 -2.178556 0.176840 22 8 0 -1.796601 2.247823 0.161244 23 8 0 -2.018417 0.037965 0.275131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118118 0.000000 3 C 1.501758 2.190876 0.000000 4 H 2.252619 2.474733 1.093265 0.000000 5 C 2.392619 3.357584 1.343932 2.174797 0.000000 6 H 3.444532 4.335359 2.175249 2.630742 1.093227 7 C 2.578566 3.696362 2.390597 3.442563 1.501155 8 H 3.696416 4.813962 3.356858 4.334988 2.191496 9 C 2.510081 3.490719 2.839829 3.849934 2.453459 10 H 3.281680 4.196616 3.861212 4.902152 3.434245 11 H 3.262542 4.165099 3.248525 4.109640 2.735534 12 C 1.537068 2.199484 2.457039 3.293499 2.844692 13 H 2.184577 2.540429 3.435822 4.240358 3.859611 14 H 2.176918 2.509797 2.750688 3.314720 3.268592 15 C 2.518582 3.499867 2.838440 3.853396 2.446462 16 H 3.314197 4.219576 3.305346 4.179850 2.778106 17 C 1.537922 2.193275 2.445124 3.281723 2.840392 18 H 2.197700 2.514527 2.768531 3.333189 3.295819 19 C 3.475546 4.346155 4.165997 5.215609 3.783034 20 C 2.503404 2.823369 3.788086 4.609497 4.176571 21 O 4.597959 5.511754 5.165864 6.239897 4.557087 22 O 3.152980 3.047229 4.575950 5.242452 5.188119 23 O 3.453662 4.028723 4.562383 5.532415 4.565962 6 7 8 9 10 6 H 0.000000 7 C 2.252702 0.000000 8 H 2.476808 1.118110 0.000000 9 C 3.288686 1.537052 2.199772 0.000000 10 H 4.234295 2.185763 2.534526 1.120994 0.000000 11 H 3.297949 2.176449 2.517331 1.119106 1.804759 12 C 3.855789 2.508373 3.489861 1.525561 2.186583 13 H 4.901864 3.269420 4.183065 2.185932 2.309310 14 H 4.133527 3.271524 4.177343 2.182631 2.923602 15 C 3.285340 1.538049 2.192583 2.484359 2.733521 16 H 3.345766 2.198083 2.509648 3.473060 3.740408 17 C 3.854762 2.524027 3.503238 2.927550 3.333910 18 H 4.167869 3.311628 4.214212 3.965632 4.426529 19 C 4.608861 2.496671 2.819541 2.835440 2.445344 20 C 5.225159 3.492644 4.361157 3.418239 3.384903 21 O 5.229425 3.126987 3.022713 3.414961 2.744140 22 O 6.259479 4.626412 5.536764 4.339492 4.271043 23 O 5.537918 3.461787 4.037960 3.360530 2.909143 11 12 13 14 15 11 H 0.000000 12 C 2.182752 0.000000 13 H 2.932459 1.121149 0.000000 14 H 2.302038 1.119033 1.804991 0.000000 15 C 3.462301 2.914384 3.303485 3.940264 0.000000 16 H 4.336966 3.958173 4.398592 4.930421 1.118400 17 C 3.946191 2.483787 2.721519 3.461827 1.548004 18 H 4.927152 3.472888 3.734468 4.336695 2.222969 19 C 3.862516 3.382670 3.325337 4.477597 1.511403 20 C 4.511512 2.849394 2.446943 3.869103 2.412896 21 O 4.263813 4.280139 4.187701 5.310838 2.502601 22 O 5.372159 3.461798 2.793620 4.302171 3.623178 23 O 4.448337 3.345251 2.869820 4.427964 2.401465 16 17 18 19 20 16 H 0.000000 17 C 2.222176 0.000000 18 H 2.383059 1.118472 0.000000 19 C 2.170290 2.412229 3.191497 0.000000 20 C 3.180370 1.511883 2.169250 2.283936 0.000000 21 O 2.907078 3.621684 4.364452 1.219806 3.406236 22 O 4.347608 2.505453 2.899003 3.404933 1.219778 23 O 3.156163 2.401515 3.164504 1.398189 1.398828 21 22 23 21 O 0.000000 22 O 4.426666 0.000000 23 O 2.225507 2.223881 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949709 0.9324473 0.6898383 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.4044530362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000930 0.000017 0.000233 Rot= 1.000000 0.000000 -0.000125 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158663286037 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.37D-08 Max=6.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.13D-08 Max=8.78D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.92D-09 Max=1.31D-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 0.000618099 0.000045757 0.000271035 2 1 0.000035468 0.000001915 0.000007083 3 6 0.000504504 0.000187626 -0.000266123 4 1 0.000042486 0.000018812 -0.000003498 5 6 0.000476662 0.000186472 -0.000385240 6 1 0.000040238 0.000017932 -0.000032952 7 6 0.000739785 0.000048448 0.000239200 8 1 0.000078470 0.000005554 0.000012186 9 6 0.002316000 0.000028173 0.000287466 10 1 0.000236150 0.000014937 0.000089147 11 1 0.000226666 -0.000004438 -0.000058538 12 6 0.002467102 0.000064714 0.000353539 13 1 0.000276887 0.000001700 0.000116877 14 1 0.000254464 -0.000008462 -0.000080122 15 6 0.000017560 -0.000185805 0.001364029 16 1 -0.000009876 0.000005892 0.000101302 17 6 0.000064134 -0.000147125 0.001323380 18 1 -0.000003714 -0.000042026 0.000093926 19 6 -0.000818858 -0.000166598 0.000211962 20 6 -0.000638716 -0.000079184 0.000188022 21 8 -0.002782021 0.000429212 -0.000784048 22 8 -0.001915685 -0.000392605 -0.000702820 23 8 -0.002225806 -0.000030901 -0.002345814 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782021 RMS 0.000780119 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 = 0.000000087 at pt 69 Maximum DWI gradient std dev = 0.005388143 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26723 NET REACTION COORDINATE UP TO THIS POINT = 5.04632 # 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 1.194452 1.266627 -0.071400 2 1 0 1.241392 2.383763 -0.072319 3 6 0 2.399021 0.636237 -0.710400 4 1 0 3.199779 1.271230 -1.098652 5 6 0 2.375927 -0.707388 -0.728666 6 1 0 3.154328 -1.359195 -1.134096 7 6 0 1.151416 -1.311405 -0.103215 8 1 0 1.157653 -2.429097 -0.133413 9 6 0 1.070681 -0.801964 1.344390 10 1 0 0.136224 -1.189568 1.827163 11 1 0 1.939055 -1.206551 1.922843 12 6 0 1.087126 0.723491 1.362126 13 1 0 0.154936 1.119168 1.842999 14 1 0 1.956675 1.095522 1.960228 15 6 0 -0.067326 -0.764597 -0.864537 16 1 0 -0.094018 -1.171401 -1.906469 17 6 0 -0.038426 0.783413 -0.852875 18 1 0 -0.036584 1.207174 -1.888439 19 6 0 -1.346591 -1.113978 -0.138769 20 6 0 -1.313926 1.170110 -0.139063 21 8 0 -1.857785 -2.176907 0.172526 22 8 0 -1.805768 2.246246 0.157554 23 8 0 -2.029377 0.037856 0.263781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118122 0.000000 3 C 1.502231 2.191141 0.000000 4 H 2.253132 2.475150 1.093238 0.000000 5 C 2.392617 3.357555 1.343947 2.174982 0.000000 6 H 3.444616 4.335485 2.175260 2.631056 1.093222 7 C 2.578587 3.696392 2.391338 3.443354 1.501817 8 H 3.696427 4.813975 3.357108 4.335249 2.191529 9 C 2.509751 3.490710 2.838145 3.847030 2.451566 10 H 3.279830 4.195012 3.859150 4.899111 3.432351 11 H 3.263135 4.166264 3.246752 4.105880 2.733226 12 C 1.536721 2.199530 2.454393 3.289186 2.842505 13 H 2.183406 2.539297 3.433509 4.236449 3.857794 14 H 2.176643 2.510466 2.745699 3.306497 3.264416 15 C 2.519329 3.500360 2.840591 3.856601 2.447697 16 H 3.312343 4.217418 3.303540 4.179487 2.775456 17 C 1.537591 2.192788 2.446039 3.283952 2.840249 18 H 2.195590 2.513141 2.765125 3.331953 3.291023 19 C 3.482631 4.351581 4.173682 5.223033 3.790836 20 C 2.511146 2.829674 3.794394 4.615687 4.181824 21 O 4.607991 5.519471 5.178198 6.251759 4.571209 22 O 3.164395 3.058911 4.585381 5.252067 5.195759 23 O 3.466309 4.039080 4.573597 5.542698 4.576794 6 7 8 9 10 6 H 0.000000 7 C 2.253143 0.000000 8 H 2.476442 1.118117 0.000000 9 C 3.285572 1.536753 2.199779 0.000000 10 H 4.231640 2.184449 2.534483 1.120944 0.000000 11 H 3.293185 2.176300 2.516623 1.119094 1.805447 12 C 3.852535 2.508417 3.490045 1.525646 2.186383 13 H 4.899156 3.269313 4.183519 2.185852 2.308867 14 H 4.127330 3.271015 4.176686 2.182818 2.924618 15 C 3.287135 1.537511 2.192185 2.485118 2.732633 16 H 3.344185 2.196003 2.508427 3.472908 3.740769 17 C 3.855325 2.523088 3.502634 2.927714 3.332531 18 H 4.163796 3.307810 4.210556 3.964071 4.424922 19 C 4.616176 2.506049 2.828570 2.853124 2.463604 20 C 5.229987 3.498159 4.366122 3.431627 3.396626 21 O 5.243776 3.143313 3.041392 3.440879 2.772857 22 O 6.266587 4.633553 5.543045 4.355929 4.285294 23 O 5.547667 3.474570 4.049787 3.388712 2.939483 11 12 13 14 15 11 H 0.000000 12 C 2.182945 0.000000 13 H 2.932307 1.121061 0.000000 14 H 2.302445 1.119040 1.805703 0.000000 15 C 3.462711 2.916366 3.305862 3.941563 0.000000 16 H 4.335695 3.958463 4.400818 4.929060 1.118850 17 C 3.946517 2.485294 2.723574 3.462858 1.548324 18 H 4.924945 3.473161 3.737387 4.335642 2.221982 19 C 3.879985 3.398817 3.341995 4.494357 1.511729 20 C 4.525689 2.866721 2.467534 3.887084 2.413176 21 O 4.291992 4.301158 4.207808 5.334303 2.505167 22 O 5.390895 3.484051 2.820531 4.327792 3.623813 23 O 4.477665 3.374766 2.904202 4.459283 2.401391 16 17 18 19 20 16 H 0.000000 17 C 2.221362 0.000000 18 H 2.379337 1.118915 0.000000 19 C 2.167257 2.412744 3.188293 0.000000 20 C 3.177196 1.511940 2.166401 2.284321 0.000000 21 O 2.905880 3.622846 4.360775 1.219854 3.405201 22 O 4.344029 2.506859 2.897545 3.404372 1.219819 23 O 3.149270 2.401387 3.157622 1.398200 1.398625 21 22 23 21 O 0.000000 22 O 4.423484 0.000000 23 O 2.223275 2.222221 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2960805 0.9264016 0.6865966 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0071717830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000883 0.000012 0.000233 Rot= 1.000000 0.000005 -0.000146 -0.000009 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159092743734 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.02D-08 Max=6.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.07D-08 Max=8.67D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.19D-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 0.000470477 0.000021190 0.000348475 2 1 0.000029351 0.000000516 0.000022553 3 6 0.000176494 0.000126807 -0.000416190 4 1 -0.000001726 0.000015508 -0.000060682 5 6 0.000188324 0.000122954 -0.000442003 6 1 0.000000193 0.000012606 -0.000068352 7 6 0.000577310 0.000029189 0.000367736 8 1 0.000059805 0.000003592 0.000029089 9 6 0.001801124 0.000021731 0.000378190 10 1 0.000188442 0.000010761 0.000085504 11 1 0.000173787 -0.000000733 -0.000032621 12 6 0.001884466 0.000040893 0.000390927 13 1 0.000215202 -0.000001318 0.000099842 14 1 0.000187889 -0.000005201 -0.000052175 15 6 0.000064575 -0.000133996 0.001143884 16 1 0.000006957 0.000004054 0.000085192 17 6 0.000075091 -0.000102724 0.001091501 18 1 0.000007073 -0.000032346 0.000077959 19 6 -0.000615143 -0.000122680 0.000133114 20 6 -0.000489215 -0.000044421 0.000117448 21 8 -0.001998915 0.000298163 -0.000800730 22 8 -0.001386160 -0.000249853 -0.000646355 23 8 -0.001615401 -0.000014694 -0.001852306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998915 RMS 0.000601236 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 = 0.000000092 at pt 69 Maximum DWI gradient std dev = 0.006768741 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26738 NET REACTION COORDINATE UP TO THIS POINT = 5.31370 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198233 1.266845 -0.068190 2 1 0 1.244352 2.384020 -0.069607 3 6 0 2.399844 0.637194 -0.714552 4 1 0 3.198274 1.272647 -1.106788 5 6 0 2.376929 -0.706453 -0.732817 6 1 0 3.153254 -1.358077 -1.142492 7 6 0 1.156027 -1.311251 -0.099603 8 1 0 1.163386 -2.428945 -0.129715 9 6 0 1.085814 -0.801705 1.348134 10 1 0 0.153830 -1.188725 1.836038 11 1 0 1.957803 -1.206786 1.920768 12 6 0 1.102843 0.723744 1.365814 13 1 0 0.174194 1.119516 1.853250 14 1 0 1.977367 1.095656 1.956722 15 6 0 -0.066532 -0.765693 -0.854816 16 1 0 -0.092702 -1.170916 -1.897872 17 6 0 -0.037644 0.782630 -0.843646 18 1 0 -0.035472 1.203977 -1.880678 19 6 0 -1.351048 -1.114693 -0.138034 20 6 0 -1.317552 1.169784 -0.138297 21 8 0 -1.870109 -2.175646 0.167042 22 8 0 -1.814312 2.245077 0.153260 23 8 0 -2.039784 0.037789 0.252504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118127 0.000000 3 C 1.502702 2.191465 0.000000 4 H 2.253638 2.475623 1.093224 0.000000 5 C 2.392688 3.357618 1.343967 2.175155 0.000000 6 H 3.444771 4.335698 2.175286 2.631351 1.093220 7 C 2.578633 3.696448 2.392004 3.444085 1.502445 8 H 3.696466 4.814021 3.357391 4.335576 2.191665 9 C 2.509484 3.490554 2.837566 3.846045 2.450797 10 H 3.278214 4.193474 3.857988 4.897675 3.431293 11 H 3.263702 4.167072 3.246625 4.105174 2.732675 12 C 1.536367 2.199311 2.453085 3.287231 2.841305 13 H 2.182268 2.538028 3.432165 4.234423 3.856675 14 H 2.176378 2.510617 2.743060 3.302580 3.262034 15 C 2.519845 3.500808 2.840912 3.857107 2.447221 16 H 3.310126 4.215191 3.298833 4.174606 2.769865 17 C 1.537266 2.192509 2.445233 3.283371 2.838981 18 H 2.193421 2.512057 2.758960 3.325768 3.284357 19 C 3.489332 4.356808 4.179794 5.228213 3.797135 20 C 2.518632 2.835919 3.799310 4.619658 4.186037 21 O 4.617445 5.526881 5.188620 6.261140 4.583187 22 O 3.175123 3.069918 4.593201 5.259217 5.202226 23 O 3.478243 4.048962 4.583097 5.550657 4.586077 6 7 8 9 10 6 H 0.000000 7 C 2.253603 0.000000 8 H 2.476298 1.118124 0.000000 9 C 3.284368 1.536394 2.199537 0.000000 10 H 4.230469 2.183144 2.534074 1.120906 0.000000 11 H 3.291740 2.176157 2.515800 1.119092 1.806052 12 C 3.850944 2.508283 3.489946 1.525647 2.186155 13 H 4.897728 3.268984 4.183566 2.185700 2.308395 14 H 4.124154 3.270515 4.175954 2.182940 2.925448 15 C 3.286442 1.537085 2.192003 2.486400 2.732803 16 H 3.337942 2.193807 2.507344 3.473006 3.742083 17 C 3.854059 2.522457 3.502340 2.928510 3.332208 18 H 4.156563 3.304281 4.207286 3.962987 4.424346 19 C 4.621354 2.515063 2.837200 2.871403 2.483365 20 C 5.233220 3.503659 4.371038 3.445637 3.409623 21 O 5.255233 3.158446 3.058483 3.467012 2.802836 22 O 6.272034 4.640509 5.549165 4.372795 4.300735 23 O 5.555367 3.486703 4.060931 3.416799 2.970498 11 12 13 14 15 11 H 0.000000 12 C 2.183089 0.000000 13 H 2.932149 1.120989 0.000000 14 H 2.302806 1.119054 1.806297 0.000000 15 C 3.463577 2.918400 3.308410 3.942954 0.000000 16 H 4.334498 3.958626 4.403207 4.927518 1.119311 17 C 3.947350 2.487145 2.726098 3.464147 1.548632 18 H 4.922999 3.473629 3.740764 4.334615 2.221026 19 C 3.898159 3.415113 3.359057 4.511319 1.511807 20 C 4.540461 2.884374 2.488793 3.905264 2.413404 21 O 4.320551 4.322264 4.228541 5.357933 2.507000 22 O 5.410018 3.506356 2.847983 4.353214 3.624318 23 O 4.506970 3.403836 2.938404 4.490094 2.401138 16 17 18 19 20 16 H 0.000000 17 C 2.220533 0.000000 18 H 2.375645 1.119363 0.000000 19 C 2.164169 2.413038 3.184930 0.000000 20 C 3.174152 1.511810 2.163513 2.284723 0.000000 21 O 2.903881 3.623646 4.356708 1.219883 3.404475 22 O 4.340518 2.507812 2.895698 3.404045 1.219849 23 O 3.142644 2.401020 3.150829 1.398246 1.398484 21 22 23 21 O 0.000000 22 O 4.421096 0.000000 23 O 2.221573 2.220992 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2966312 0.9207909 0.6836384 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6264922053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000840 0.000010 0.000237 Rot= 1.000000 0.000010 -0.000162 -0.000010 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159421245031 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.81D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 1 RMS=1.00D-08 Max=8.54D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=1.07D-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 0.000342933 0.000007052 0.000326969 2 1 0.000022500 -0.000000518 0.000024565 3 6 0.000009188 0.000079321 -0.000409145 4 1 -0.000026188 0.000006562 -0.000070092 5 6 0.000028047 0.000066691 -0.000390326 6 1 -0.000022505 0.000010309 -0.000068100 7 6 0.000417497 0.000020820 0.000373988 8 1 0.000041510 0.000002786 0.000032771 9 6 0.001352990 0.000024209 0.000363162 10 1 0.000148788 0.000008917 0.000075536 11 1 0.000128208 0.000002802 -0.000021274 12 6 0.001397296 0.000036953 0.000346891 13 1 0.000165576 -0.000001870 0.000080370 14 1 0.000133759 -0.000003103 -0.000037531 15 6 0.000060414 -0.000087972 0.000896392 16 1 0.000011855 0.000003204 0.000066986 17 6 0.000056732 -0.000069199 0.000848672 18 1 0.000008790 -0.000023410 0.000061172 19 6 -0.000458874 -0.000089832 0.000079350 20 6 -0.000370113 -0.000025069 0.000079244 21 8 -0.001367817 0.000188205 -0.000741939 22 8 -0.000959404 -0.000147804 -0.000554095 23 8 -0.001121179 -0.000009055 -0.001363565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397296 RMS 0.000446631 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.008857365 at pt 72 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26756 NET REACTION COORDINATE UP TO THIS POINT = 5.58126 # 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 1.201835 1.267042 -0.064467 2 1 0 1.247353 2.384246 -0.066242 3 6 0 2.399572 0.637897 -0.719545 4 1 0 3.194758 1.273718 -1.117689 5 6 0 2.376880 -0.705785 -0.737424 6 1 0 3.150275 -1.357302 -1.152755 7 6 0 1.160308 -1.311141 -0.095072 8 1 0 1.168524 -2.428846 -0.124763 9 6 0 1.101001 -0.801276 1.352637 10 1 0 0.171846 -1.187773 1.846220 11 1 0 1.976851 -1.206646 1.919167 12 6 0 1.118480 0.724123 1.369978 13 1 0 0.193524 1.120015 1.864136 14 1 0 1.997936 1.096080 1.953542 15 6 0 -0.065630 -0.766643 -0.844829 16 1 0 -0.090630 -1.170358 -1.889002 17 6 0 -0.036871 0.781942 -0.834202 18 1 0 -0.034045 1.200908 -1.872687 19 6 0 -1.355370 -1.115327 -0.137551 20 6 0 -1.321122 1.169524 -0.137570 21 8 0 -1.881545 -2.174819 0.160401 22 8 0 -1.822340 2.244256 0.148455 23 8 0 -2.049627 0.037712 0.241691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118132 0.000000 3 C 1.503171 2.191837 0.000000 4 H 2.254122 2.476127 1.093210 0.000000 5 C 2.392833 3.357768 1.343992 2.175306 0.000000 6 H 3.444992 4.335989 2.175326 2.631629 1.093212 7 C 2.578699 3.696525 2.392590 3.444739 1.503037 8 H 3.696531 4.814094 3.357701 4.335955 2.191899 9 C 2.509242 3.490299 2.837506 3.846028 2.450580 10 H 3.276846 4.192081 3.857328 4.897111 3.430701 11 H 3.264136 4.167556 3.247126 4.105849 2.732831 12 C 1.536015 2.198941 2.452496 3.286559 2.840661 13 H 2.181242 2.536769 3.431398 4.233475 3.855996 14 H 2.176089 2.510432 2.741648 3.300969 3.260616 15 C 2.520180 3.501175 2.840008 3.855860 2.445628 16 H 3.307615 4.212822 3.292191 4.166799 2.762349 17 C 1.536947 2.192344 2.443389 3.281103 2.837057 18 H 2.191217 2.511078 2.751219 3.316699 3.276714 19 C 3.495758 4.361911 4.184746 5.231814 3.802272 20 C 2.525898 2.842129 3.803272 4.622192 4.189490 21 O 4.626468 5.534116 5.197464 6.268554 4.593293 22 O 3.185266 3.080375 4.599821 5.264631 5.207781 23 O 3.489554 4.058463 4.591248 5.556906 4.594064 6 7 8 9 10 6 H 0.000000 7 C 2.254061 0.000000 8 H 2.476351 1.118130 0.000000 9 C 3.284156 1.536015 2.199149 0.000000 10 H 4.230087 2.181948 2.533457 1.120863 0.000000 11 H 3.291857 2.175965 2.514919 1.119104 1.806578 12 C 3.850286 2.508072 3.489695 1.525598 2.185926 13 H 4.897051 3.268591 4.183391 2.185522 2.307959 14 H 4.122626 3.270039 4.175210 2.183011 2.926108 15 C 3.284165 1.536730 2.191929 2.488189 2.734134 16 H 3.328734 2.191541 2.506352 3.473389 3.744474 17 C 3.851719 2.522013 3.502205 2.929778 3.332867 18 H 4.147605 3.301027 4.204346 3.962295 4.424755 19 C 4.624936 2.523646 2.845266 2.890164 2.504593 20 C 5.235344 3.508988 4.375702 3.459978 3.423627 21 O 5.264211 3.172393 3.073885 3.493369 2.834195 22 O 6.276246 4.647187 5.554980 4.389903 4.317176 23 O 5.561431 3.498070 4.071203 3.444497 3.001877 11 12 13 14 15 11 H 0.000000 12 C 2.183181 0.000000 13 H 2.932002 1.120922 0.000000 14 H 2.303079 1.119080 1.806784 0.000000 15 C 3.464824 2.920594 3.311363 3.944480 0.000000 16 H 4.333353 3.958783 4.405973 4.925850 1.119781 17 C 3.948493 2.489295 2.729176 3.465636 1.548889 18 H 4.921196 3.474264 3.744619 4.333585 2.220078 19 C 3.916903 3.431641 3.376770 4.528538 1.511705 20 C 4.555543 2.902196 2.510663 3.923555 2.413548 21 O 4.349464 4.343627 4.250241 5.381868 2.508185 22 O 5.429365 3.528647 2.875967 4.378488 3.624660 23 O 4.535954 3.432360 2.972445 4.520325 2.400782 16 17 18 19 20 16 H 0.000000 17 C 2.219678 0.000000 18 H 2.371997 1.119817 0.000000 19 C 2.161060 2.413171 3.181437 0.000000 20 C 3.171225 1.511560 2.160597 2.285108 0.000000 21 O 2.901098 3.624154 4.352267 1.219901 3.404040 22 O 4.337009 2.508362 2.893371 3.403918 1.219869 23 O 3.136392 2.400544 3.144231 1.398326 1.398413 21 22 23 21 O 0.000000 22 O 4.419488 0.000000 23 O 2.220394 2.220178 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2967582 0.9155516 0.6808948 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.2602261431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000813 0.000014 0.000246 Rot= 1.000000 0.000016 -0.000173 -0.000009 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159659925897 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.75D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=9.38D-09 Max=8.41D-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 0.000237002 -0.000000975 0.000247898 2 1 0.000016071 -0.000001252 0.000018818 3 6 -0.000049476 0.000042538 -0.000316844 4 1 -0.000034067 -0.000002328 -0.000054501 5 6 -0.000038178 0.000022564 -0.000281166 6 1 -0.000030330 0.000008596 -0.000049420 7 6 0.000276428 0.000019107 0.000307247 8 1 0.000025822 0.000002682 0.000028370 9 6 0.000942298 0.000029623 0.000283881 10 1 0.000112522 0.000008802 0.000059278 11 1 0.000085126 0.000005506 -0.000017020 12 6 0.000971025 0.000042571 0.000254386 13 1 0.000123415 -0.000001131 0.000058169 14 1 0.000086390 -0.000002343 -0.000030440 15 6 0.000036161 -0.000051498 0.000638797 16 1 0.000010424 0.000002582 0.000048001 17 6 0.000030071 -0.000043153 0.000603670 18 1 0.000006001 -0.000015431 0.000043981 19 6 -0.000331412 -0.000070546 0.000043855 20 6 -0.000268115 -0.000012500 0.000059766 21 8 -0.000874664 0.000117070 -0.000619465 22 8 -0.000626363 -0.000091091 -0.000424672 23 8 -0.000706154 -0.000009392 -0.000902587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971025 RMS 0.000308028 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 = 0.000000094 at pt 35 Maximum DWI gradient std dev = 0.012883947 at pt 97 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26767 NET REACTION COORDINATE UP TO THIS POINT = 5.84894 # 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 1.205339 1.267263 -0.060662 2 1 0 1.250478 2.384486 -0.062935 3 6 0 2.398661 0.638260 -0.724960 4 1 0 3.190206 1.274264 -1.129958 5 6 0 2.376133 -0.705465 -0.742043 6 1 0 3.146114 -1.357054 -1.163513 7 6 0 1.164192 -1.311018 -0.089881 8 1 0 1.172946 -2.428745 -0.118797 9 6 0 1.116191 -0.800479 1.357616 10 1 0 0.190205 -1.186342 1.857484 11 1 0 1.996114 -1.206009 1.917739 12 6 0 1.134217 0.724850 1.374264 13 1 0 0.213277 1.121072 1.875446 14 1 0 2.018748 1.096893 1.950126 15 6 0 -0.064745 -0.767447 -0.834749 16 1 0 -0.088084 -1.169707 -1.880030 17 6 0 -0.036203 0.781344 -0.824671 18 1 0 -0.032722 1.197989 -1.864581 19 6 0 -1.359647 -1.115936 -0.137319 20 6 0 -1.324658 1.169266 -0.136692 21 8 0 -1.892468 -2.174395 0.152434 22 8 0 -1.830138 2.243609 0.143298 23 8 0 -2.058808 0.037548 0.231771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118136 0.000000 3 C 1.503647 2.192238 0.000000 4 H 2.254582 2.476626 1.093192 0.000000 5 C 2.393051 3.357988 1.344022 2.175435 0.000000 6 H 3.445276 4.336338 2.175383 2.631901 1.093196 7 C 2.578775 3.696609 2.393099 3.445312 1.503599 8 H 3.696608 4.814179 3.358025 4.336365 2.192211 9 C 2.508987 3.489985 2.837573 3.846312 2.450520 10 H 3.275662 4.190823 3.856873 4.896876 3.430316 11 H 3.264424 4.167816 3.247649 4.106831 2.733020 12 C 1.535670 2.198510 2.452154 3.286347 2.840231 13 H 2.180383 2.535610 3.430906 4.232968 3.855571 14 H 2.175758 2.510089 2.740577 3.300104 3.259446 15 C 2.520391 3.501455 2.838385 3.853626 2.443423 16 H 3.304825 4.210210 3.284331 4.157257 2.753706 17 C 1.536637 2.192226 2.441101 3.278091 2.834923 18 H 2.189000 2.510041 2.742928 3.306471 3.268915 19 C 3.502096 4.367063 4.188962 5.234458 3.806604 20 C 2.533036 2.848425 3.806721 4.624024 4.192483 21 O 4.635389 5.541470 5.205250 6.274659 4.602042 22 O 3.195149 3.090723 4.605840 5.269219 5.212828 23 O 3.500339 4.067719 4.598393 5.562006 4.600987 6 7 8 9 10 6 H 0.000000 7 C 2.254511 0.000000 8 H 2.476560 1.118135 0.000000 9 C 3.284274 1.535644 2.198696 0.000000 10 H 4.230008 2.180924 2.532791 1.120807 0.000000 11 H 3.292329 2.175697 2.513994 1.119132 1.807021 12 C 3.849983 2.507863 3.489397 1.525526 2.185707 13 H 4.896724 3.268304 4.183200 2.185351 2.307599 14 H 4.121596 3.269546 4.174440 2.183048 2.926656 15 C 3.281057 1.536418 2.191888 2.490414 2.736529 16 H 3.317911 2.189245 2.505457 3.474041 3.747897 17 C 3.848987 2.521674 3.502138 2.931305 3.334217 18 H 4.138205 3.298072 4.201738 3.961872 4.425890 19 C 4.627429 2.531812 2.852689 2.909316 2.527101 20 C 5.236836 3.514025 4.379957 3.474275 3.438086 21 O 5.271344 3.185483 3.087882 3.520246 2.867223 22 O 6.279778 4.653575 5.560405 4.407028 4.334142 23 O 5.566233 3.508535 4.080408 3.471373 3.032970 11 12 13 14 15 11 H 0.000000 12 C 2.183219 0.000000 13 H 2.931825 1.120850 0.000000 14 H 2.303241 1.119120 1.807177 0.000000 15 C 3.466361 2.923046 3.314959 3.946167 0.000000 16 H 4.332233 3.959014 4.409318 4.924054 1.120255 17 C 3.949771 2.491664 2.732817 3.467260 1.549087 18 H 4.919484 3.475014 3.748898 4.332521 2.219126 19 C 3.936052 3.448584 3.395515 4.546163 1.511498 20 C 4.570573 2.920027 2.533035 3.941879 2.413612 21 O 4.378942 4.365697 4.273527 5.406536 2.508905 22 O 5.448734 3.550958 2.904475 4.403806 3.624866 23 O 4.564133 3.460214 3.006337 4.549881 2.400369 16 17 18 19 20 16 H 0.000000 17 C 2.218800 0.000000 18 H 2.368394 1.120276 0.000000 19 C 2.157964 2.413220 3.177801 0.000000 20 C 3.168460 1.511263 2.157667 2.285470 0.000000 21 O 2.897604 3.624479 4.347411 1.219914 3.403832 22 O 4.333513 2.508663 2.890606 3.403918 1.219885 23 O 3.130642 2.400049 3.137888 1.398420 1.398401 21 22 23 21 O 0.000000 22 O 4.418454 0.000000 23 O 2.219608 2.219645 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2966257 0.9105709 0.6782857 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.9045693649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000800 0.000025 0.000255 Rot= 1.000000 0.000027 -0.000179 -0.000007 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159815449059 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.72D-08 Max=6.63D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.84D-09 Max=8.28D-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 0.000147060 -0.000005435 0.000144936 2 1 0.000010060 -0.000001734 0.000009914 3 6 -0.000049351 0.000015875 -0.000193068 4 1 -0.000030986 -0.000008558 -0.000030093 5 6 -0.000047532 -0.000007103 -0.000152811 6 1 -0.000027604 0.000006597 -0.000024661 7 6 0.000158656 0.000020200 0.000206466 8 1 0.000013467 0.000002924 0.000020032 9 6 0.000552128 0.000033482 0.000175571 10 1 0.000076749 0.000009579 0.000038236 11 1 0.000042781 0.000006909 -0.000014483 12 6 0.000580411 0.000049605 0.000141903 13 1 0.000085204 -0.000000191 0.000033814 14 1 0.000042017 -0.000002892 -0.000026603 15 6 0.000010001 -0.000025951 0.000384529 16 1 0.000006508 0.000001661 0.000029311 17 6 0.000006876 -0.000023170 0.000363207 18 1 0.000001899 -0.000008577 0.000026802 19 6 -0.000220386 -0.000066431 0.000021473 20 6 -0.000173891 -0.000001176 0.000048307 21 8 -0.000480400 0.000085015 -0.000451608 22 8 -0.000353713 -0.000068754 -0.000266378 23 8 -0.000349954 -0.000011874 -0.000484795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580411 RMS 0.000181243 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 = 0.000000097 at pt 47 Maximum DWI gradient std dev = 0.021951483 at pt 146 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26768 NET REACTION COORDINATE UP TO THIS POINT = 6.11661 # 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 1.208903 1.267623 -0.057467 2 1 0 1.253967 2.384849 -0.060894 3 6 0 2.397489 0.638047 -0.730743 4 1 0 3.185371 1.273823 -1.143117 5 6 0 2.374978 -0.705730 -0.746101 6 1 0 3.141342 -1.357809 -1.173304 7 6 0 1.167575 -1.310760 -0.083888 8 1 0 1.176470 -2.428528 -0.111331 9 6 0 1.130942 -0.798676 1.363031 10 1 0 0.208141 -1.183241 1.869587 11 1 0 2.014771 -1.204415 1.916892 12 6 0 1.150221 0.726576 1.378185 13 1 0 0.233897 1.123870 1.886742 14 1 0 2.040238 1.098554 1.945684 15 6 0 -0.063883 -0.768168 -0.824740 16 1 0 -0.084925 -1.169093 -1.871082 17 6 0 -0.035721 0.780787 -0.815263 18 1 0 -0.032117 1.195152 -1.856574 19 6 0 -1.363918 -1.116686 -0.137511 20 6 0 -1.328023 1.168850 -0.135235 21 8 0 -1.903524 -2.174454 0.142126 22 8 0 -1.837886 2.242810 0.138272 23 8 0 -2.066856 0.037087 0.223712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118140 0.000000 3 C 1.504129 2.192637 0.000000 4 H 2.255017 2.477076 1.093170 0.000000 5 C 2.393339 3.358251 1.344054 2.175544 0.000000 6 H 3.445621 4.336718 2.175458 2.632174 1.093171 7 C 2.578850 3.696691 2.393525 3.445800 1.504130 8 H 3.696686 4.814265 3.358340 4.336781 2.192575 9 C 2.508681 3.489631 2.837640 3.846649 2.450449 10 H 3.274415 4.189483 3.856429 4.896677 3.430017 11 H 3.264734 4.168126 3.248248 4.107995 2.733124 12 C 1.535341 2.198086 2.451753 3.286073 2.839740 13 H 2.179736 2.534541 3.430507 4.232461 3.855324 14 H 2.175389 2.509808 2.739153 3.298900 3.257791 15 C 2.520543 3.501672 2.836306 3.850811 2.440927 16 H 3.301632 4.207127 3.275441 4.146398 2.744342 17 C 1.536344 2.192118 2.438859 3.275059 2.833017 18 H 2.186816 2.508756 2.735114 3.296580 3.261994 19 C 3.508667 4.372635 4.192755 5.236584 3.810329 20 C 2.540038 2.854970 3.809963 4.625751 4.195166 21 O 4.644882 5.549613 5.212560 6.280073 4.609954 22 O 3.205031 3.101516 4.611817 5.273899 5.217684 23 O 3.510538 4.076868 4.604619 5.566294 4.606756 6 7 8 9 10 6 H 0.000000 7 C 2.254949 0.000000 8 H 2.476882 1.118140 0.000000 9 C 3.284407 1.535300 2.198235 0.000000 10 H 4.230049 2.180100 2.532279 1.120736 0.000000 11 H 3.292720 2.175356 2.512946 1.119170 1.807373 12 C 3.849587 2.507728 3.489131 1.525449 2.185495 13 H 4.896513 3.268419 4.183333 2.185210 2.307318 14 H 4.119980 3.268868 4.173454 2.183067 2.927277 15 C 3.277596 1.536150 2.191854 2.492965 2.739649 16 H 3.306253 2.186982 2.504800 3.474915 3.752158 17 C 3.846494 2.521389 3.502090 2.932707 3.335459 18 H 4.129807 3.295644 4.199716 3.961554 4.427047 19 C 4.629079 2.539488 2.859229 2.928666 2.550341 20 C 5.238016 3.518397 4.383399 3.487473 3.451296 21 O 5.277114 3.198234 3.100832 3.548430 2.902715 22 O 6.283104 4.659401 5.565074 4.423190 4.349885 23 O 5.569804 3.517508 4.087870 3.496064 3.061653 11 12 13 14 15 11 H 0.000000 12 C 2.183203 0.000000 13 H 2.931438 1.120769 0.000000 14 H 2.303289 1.119174 1.807479 0.000000 15 C 3.468092 2.925951 3.319730 3.948065 0.000000 16 H 4.331135 3.959405 4.413680 4.922017 1.120722 17 C 3.950977 2.494116 2.737010 3.468920 1.549240 18 H 4.917999 3.475795 3.753432 4.331414 2.218178 19 C 3.955226 3.466388 3.416241 4.564566 1.511238 20 C 4.584527 2.937302 2.555388 3.959842 2.413608 21 O 4.409513 4.389667 4.300138 5.433107 2.509332 22 O 5.467158 3.572833 2.932824 4.428985 3.624978 23 O 4.589975 3.486803 3.039775 4.578223 2.399914 16 17 18 19 20 16 H 0.000000 17 C 2.217929 0.000000 18 H 2.364879 1.120732 0.000000 19 C 2.154957 2.413267 3.173872 0.000000 20 C 3.166139 1.510984 2.154778 2.285819 0.000000 21 O 2.893279 3.624738 4.341798 1.219936 3.403794 22 O 4.330295 2.508892 2.887525 3.403955 1.219900 23 O 3.125873 2.399597 3.131911 1.398498 1.398430 21 22 23 21 O 0.000000 22 O 4.417753 0.000000 23 O 2.219065 2.219220 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963722 0.9057947 0.6757733 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5602517838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000790 0.000061 0.000261 Rot= 1.000000 0.000054 -0.000181 -0.000004 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159893461277 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=6.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.69D-08 Max=6.63D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.75D-09 Max=8.15D-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 0.000064739 -0.000007808 0.000042444 2 1 0.000003674 -0.000002286 0.000000977 3 6 -0.000026396 0.000000228 -0.000068527 4 1 -0.000023410 -0.000012303 -0.000005097 5 6 -0.000029732 -0.000020356 -0.000031025 6 1 -0.000018537 0.000004276 -0.000001391 7 6 0.000063399 0.000021568 0.000094836 8 1 0.000004528 0.000003546 0.000010241 9 6 0.000182935 0.000032704 0.000062012 10 1 0.000040384 0.000009948 0.000015013 11 1 0.000003666 0.000006277 -0.000010249 12 6 0.000214433 0.000051728 0.000030988 13 1 0.000049401 -0.000000292 0.000007935 14 1 -0.000001781 -0.000005152 -0.000023923 15 6 -0.000011690 -0.000012341 0.000144383 16 1 0.000001993 0.000000259 0.000012031 17 6 -0.000007142 -0.000009411 0.000133497 18 1 -0.000001500 -0.000003097 0.000010178 19 6 -0.000124601 -0.000087230 0.000010550 20 6 -0.000083262 0.000012202 0.000035534 21 8 -0.000136890 0.000093430 -0.000248832 22 8 -0.000102984 -0.000062442 -0.000086722 23 8 -0.000061227 -0.000013449 -0.000134855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248832 RMS 0.000068749 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 = 0.000000088 at pt 113 Maximum DWI gradient std dev = 0.054763995 at pt 399 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26702 NET REACTION COORDINATE UP TO THIS POINT = 6.38363 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 1.322774 1.308961 0.055375 2 1 0 1.147840 2.390782 -0.058401 3 6 0 2.237752 0.647284 -0.752606 4 1 0 2.837602 1.197282 -1.492746 5 6 0 2.236636 -0.753212 -0.751651 6 1 0 2.835821 -1.305046 -1.491043 7 6 0 1.280358 -1.393459 0.027630 8 1 0 1.107611 -2.475800 -0.081810 9 6 0 0.898550 -0.811357 1.350587 10 1 0 -0.113940 -1.195265 1.652022 11 1 0 1.620276 -1.179118 2.134025 12 6 0 0.900344 0.710642 1.349797 13 1 0 -0.111203 1.097599 1.650400 14 1 0 1.622740 1.077661 2.132995 15 6 0 -0.093480 -0.678294 -0.995661 16 1 0 0.284336 -1.333445 -1.783943 17 6 0 -0.133949 0.742666 -1.026809 18 1 0 0.247225 1.396751 -1.814333 19 6 0 -1.253662 -1.097547 -0.151979 20 6 0 -1.253264 1.182074 -0.153038 21 8 0 -1.714171 -2.176479 0.185385 22 8 0 -1.712384 2.261415 0.184911 23 8 0 -1.904691 0.042486 0.362840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101764 0.000000 3 C 1.388465 2.170165 0.000000 4 H 2.168838 2.517356 1.100057 0.000000 5 C 2.395620 3.398642 1.400497 2.171361 0.000000 6 H 3.393192 4.308235 2.171305 2.502329 1.100111 7 C 2.702895 3.787538 2.385372 3.383562 1.389842 8 H 3.793353 4.866804 3.388338 4.298271 2.165800 9 C 2.520573 3.507291 2.888688 3.984859 2.492641 10 H 3.299177 4.168617 3.835059 4.932083 3.390909 11 H 3.255738 4.215935 3.471261 4.503624 2.981345 12 C 1.487266 2.206161 2.492543 3.474167 2.888707 13 H 2.155242 2.485460 3.390400 4.311004 3.835062 14 H 2.111867 2.598467 2.981636 3.825728 3.471332 15 C 2.656997 3.440721 2.692745 3.515128 2.344056 16 H 3.382862 4.194401 2.966948 3.606736 2.283369 17 C 1.901014 2.301539 2.389404 3.042021 2.816565 18 H 2.158777 2.209638 2.377217 2.617872 3.115989 19 C 3.531614 4.236084 3.949070 4.878764 3.558139 20 C 2.587568 2.689839 3.582273 4.304676 4.035229 21 O 4.624741 5.395407 4.946833 5.909063 4.302627 22 O 3.183729 2.873468 4.368974 4.964805 5.055679 23 O 3.480664 3.874259 4.332417 5.221695 4.361860 6 7 8 9 10 6 H 0.000000 7 C 2.175695 0.000000 8 H 2.518593 1.101490 0.000000 9 C 3.474422 1.494937 2.205864 0.000000 10 H 4.311844 2.149883 2.477525 1.124004 0.000000 11 H 3.825509 2.144385 2.618040 1.126903 1.800026 12 C 3.984902 2.513917 3.499410 1.522001 2.180044 13 H 4.932172 3.282560 4.153943 2.180276 2.292866 14 H 4.503610 3.264387 4.218744 2.169102 2.900618 15 C 3.036285 1.856345 2.347077 2.550826 2.697759 16 H 2.568399 2.068201 2.209075 3.236528 3.461729 17 C 3.637055 2.770403 3.576732 3.022094 3.306374 18 H 3.755669 3.499351 4.328804 3.913654 4.343340 19 C 4.308134 2.557553 2.734980 2.640384 2.136103 20 C 4.969572 3.617354 4.354175 3.296204 3.195002 21 O 4.926686 3.099227 2.850165 3.169790 2.382131 22 O 6.017860 4.726452 5.519485 4.197345 4.081185 23 O 5.265471 3.509821 3.951385 3.092387 2.529982 11 12 13 14 15 11 H 0.000000 12 C 2.168988 0.000000 13 H 2.900923 1.123978 0.000000 14 H 2.256780 1.126924 1.799960 0.000000 15 C 3.603154 2.901380 3.186809 3.977094 0.000000 16 H 4.142345 3.791845 4.226244 4.790319 1.092408 17 C 4.094072 2.592112 2.700730 3.630776 1.421877 18 H 4.910183 3.302882 3.496046 4.192285 2.256572 19 C 3.673144 3.188201 3.061446 4.269230 1.494521 20 C 4.366133 2.668107 2.136312 3.675357 2.348634 21 O 3.988792 4.065343 3.928787 5.051494 2.503211 22 O 5.171357 3.253953 2.462906 4.039723 3.557596 23 O 4.129747 3.047744 2.446973 4.080173 2.376033 16 17 18 19 20 16 H 0.000000 17 C 2.249100 0.000000 18 H 2.730617 1.092390 0.000000 19 C 2.254859 2.324966 3.352253 0.000000 20 C 3.369258 1.486412 2.248879 2.279621 0.000000 21 O 2.929673 3.533826 4.540255 1.220647 3.406882 22 O 4.559199 2.503262 2.929964 3.406838 1.220646 23 O 3.360610 2.357308 3.347366 1.410161 1.410371 21 22 23 21 O 0.000000 22 O 4.437894 0.000000 23 O 2.234188 2.234342 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2554074 0.9972905 0.7306736 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.2363139525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= -0.016461 -0.000619 -0.006063 Rot= 0.999998 0.000081 0.002047 -0.000006 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.359289982836E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.35D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.15D-04 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.36D-05 Max=3.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.60D-06 Max=7.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.67D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.08D-07 Max=2.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=3.35D-08 Max=3.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.56D-09 Max=6.90D-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 -0.063850743 0.006915815 -0.000718788 2 1 0.009235209 0.007581634 0.006819239 3 6 0.059486844 -0.055599027 -0.022334430 4 1 0.002513131 0.000205186 0.002426023 5 6 0.061525795 0.058721427 -0.023422626 6 1 0.002183375 -0.000405948 0.002732070 7 6 -0.059377278 0.005499293 0.010945539 8 1 0.004129736 -0.006217875 0.003719561 9 6 0.014315627 -0.001284874 0.016622317 10 1 0.003064711 -0.000364148 0.006670784 11 1 -0.000605180 0.000377337 -0.000980723 12 6 0.015419079 0.001043091 0.020287701 13 1 0.002979534 0.000215986 0.005559913 14 1 -0.000874454 -0.001020038 0.001741100 15 6 -0.000301794 -0.060052722 0.017012469 16 1 -0.021478945 0.001625577 -0.025283089 17 6 0.027587336 0.050430435 0.024562471 18 1 -0.016873919 -0.002369536 -0.019340756 19 6 -0.017441311 -0.000114800 -0.010528231 20 6 -0.019649326 -0.003333330 -0.013461313 21 8 -0.002621317 -0.001739806 -0.000704845 22 8 0.000046806 0.001070740 0.000021018 23 8 0.000587082 -0.001184420 -0.002345405 ------------------------------------------------------------------- Cartesian Forces: Max 0.063850743 RMS 0.022461650 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 = 0.005283408 at pt -1 Maximum DWI gradient std dev = 1.696839839 at pt 7 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10224 NET REACTION COORDINATE UP TO THIS POINT = 0.10224 # 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 1.296197 1.298703 0.033269 2 1 0 1.122165 2.380368 -0.079319 3 6 0 2.235087 0.649501 -0.752141 4 1 0 2.854880 1.201703 -1.474037 5 6 0 2.234715 -0.756376 -0.750406 6 1 0 2.853992 -1.309812 -1.472016 7 6 0 1.257155 -1.382755 0.006979 8 1 0 1.088505 -2.465305 -0.098207 9 6 0 0.895722 -0.810956 1.344838 10 1 0 -0.117072 -1.194068 1.645982 11 1 0 1.626383 -1.182504 2.118566 12 6 0 0.896798 0.710859 1.342730 13 1 0 -0.113672 1.096541 1.648717 14 1 0 1.632709 1.084239 2.110045 15 6 0 -0.068497 -0.679462 -0.972211 16 1 0 0.316694 -1.329046 -1.759058 17 6 0 -0.109587 0.742875 -1.001459 18 1 0 0.268001 1.390994 -1.794531 19 6 0 -1.248698 -1.097550 -0.147495 20 6 0 -1.246813 1.182254 -0.145686 21 8 0 -1.715458 -2.175339 0.184753 22 8 0 -1.713705 2.260509 0.184103 23 8 0 -1.905520 0.042642 0.359265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101346 0.000000 3 C 1.385585 2.164991 0.000000 4 H 2.170454 2.517298 1.100093 0.000000 5 C 2.391299 3.395186 1.405878 2.177687 0.000000 6 H 3.390716 4.307698 2.177193 2.511516 1.100235 7 C 2.681871 3.766533 2.379638 3.380171 1.386220 8 H 3.772026 4.845827 3.382942 4.296503 2.158611 9 C 2.516199 3.502007 2.885162 3.979341 2.487153 10 H 3.288173 4.158000 3.831761 4.930186 3.386023 11 H 3.257894 4.216514 3.459440 4.483352 2.963555 12 C 1.489888 2.204602 2.486617 3.465427 2.885137 13 H 2.153665 2.482260 3.388308 4.309867 3.834581 14 H 2.114766 2.594979 2.957020 3.788554 3.454338 15 C 2.605095 3.402572 2.668534 3.512370 2.315146 16 H 3.328202 4.150912 2.934070 3.595597 2.241459 17 C 1.831894 2.246985 2.359741 3.036761 2.794017 18 H 2.099180 2.156481 2.346448 2.613521 3.093438 19 C 3.500170 4.209698 3.943924 4.887292 3.551628 20 C 2.551957 2.655548 3.574247 4.311470 4.030509 21 O 4.600215 5.373667 4.946139 5.919796 4.300214 22 O 3.163437 2.850599 4.366332 4.974179 5.056176 23 O 3.454701 3.850221 4.329911 5.231236 4.360200 6 7 8 9 10 6 H 0.000000 7 C 2.177759 0.000000 8 H 2.517829 1.100646 0.000000 9 C 3.466749 1.499152 2.203728 0.000000 10 H 4.308426 2.147193 2.472177 1.123928 0.000000 11 H 3.796777 2.152959 2.617055 1.127195 1.806407 12 C 3.979512 2.509444 3.493003 1.521818 2.179138 13 H 4.933208 3.274352 4.145325 2.179395 2.290613 14 H 4.478188 3.263432 4.215661 2.172661 2.909944 15 C 3.031186 1.791868 2.300386 2.513111 2.668729 16 H 2.553556 2.001560 2.155274 3.199666 3.435211 17 C 3.635623 2.720889 3.541710 2.988335 3.280358 18 H 3.753095 3.452180 4.292061 3.885647 4.320643 19 C 4.316419 2.526758 2.708450 2.628256 2.122841 20 C 4.978569 3.587817 4.331357 3.284053 3.183283 21 O 4.936992 3.081594 2.833082 3.166322 2.377587 22 O 6.029409 4.704334 5.501400 4.194081 4.076816 23 O 5.275953 3.486886 3.932336 3.089812 2.526586 11 12 13 14 15 11 H 0.000000 12 C 2.172335 0.000000 13 H 2.905614 1.124023 0.000000 14 H 2.266768 1.126832 1.806328 0.000000 15 C 3.560699 2.867707 3.166306 3.937645 0.000000 16 H 4.095453 3.757503 4.204952 4.746136 1.090624 17 C 4.056505 2.551285 2.673673 3.582399 1.423231 18 H 4.876517 3.271142 3.476828 4.147558 2.253049 19 C 3.661740 3.177148 3.054292 4.261361 1.499276 20 C 4.355935 2.651917 2.123967 3.659177 2.353202 21 O 3.986635 4.061395 3.926080 5.053891 2.507726 22 O 5.172298 3.249393 2.461711 4.036254 3.561910 23 O 4.131641 3.044126 2.446244 4.082795 2.380949 16 17 18 19 20 16 H 0.000000 17 C 2.246893 0.000000 18 H 2.720707 1.091601 0.000000 19 C 2.258578 2.326798 3.347529 0.000000 20 C 3.369592 1.489524 2.248760 2.279805 0.000000 21 O 2.936708 3.535801 4.535460 1.220607 3.406207 22 O 4.558871 2.506384 2.932269 3.406281 1.220403 23 O 3.362597 2.359507 3.343813 1.410056 1.409818 21 22 23 21 O 0.000000 22 O 4.435848 0.000000 23 O 2.232938 2.233027 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2658697 1.0055998 0.7333133 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 482.3995593138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min EXO AM1.chk" B after Tr= 0.000543 0.000012 -0.000038 Rot= 1.000000 0.000029 0.000120 -0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.371889788296E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.98D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.25D-04 Max=4.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.98D-06 Max=5.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.10D-07 Max=1.52D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.71D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=2.43D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.54D-09 Max=3.62D-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 -0.077228403 0.010144337 0.002452743 2 1 0.010703211 0.010345850 0.008117463 3 6 0.072714025 -0.070501581 -0.028776426 4 1 0.002533908 -0.000059972 0.002938338 5 6 0.076229773 0.073882825 -0.029777719 6 1 0.002190369 -0.000185405 0.003362428 7 6 -0.071657100 0.004367986 0.017237000 8 1 0.004584783 -0.008787036 0.004421671 9 6 0.015723602 -0.001760077 0.018475008 10 1 0.003641396 -0.000484022 0.007926934 11 1 -0.001447921 0.000661438 -0.001489855 12 6 0.016809675 0.001268804 0.022653876 13 1 0.003585643 0.000288415 0.006590678 14 1 -0.001607308 -0.001364270 0.001856962 15 6 -0.000996747 -0.072018234 0.022297061 16 1 -0.025274871 0.000606577 -0.032348532 17 6 0.031420476 0.060980148 0.029665336 18 1 -0.019849156 -0.001689212 -0.024628798 19 6 -0.019052486 0.000103366 -0.011586469 20 6 -0.022212939 -0.004116178 -0.014492922 21 8 -0.002330748 -0.001353148 -0.001375349 22 8 0.000386338 0.001086217 -0.000272390 23 8 0.001134481 -0.001416830 -0.003247037 ------------------------------------------------------------------- Cartesian Forces: Max 0.077228403 RMS 0.027436066 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 = 0.001189248 at pt 4 Maximum DWI gradient std dev = 3.060791210 at pt 10 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.01903 NET REACTION COORDINATE UP TO THIS POINT = 0.12126 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000450 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.045454 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00490 -0.12126 2 -0.00479 -0.10224 3 0.00000 0.00000 4 -0.01441 0.23697 5 -0.03058 0.50383 6 -0.04446 0.77093 7 -0.05661 1.03817 8 -0.06734 1.30554 9 -0.07672 1.57299 10 -0.08467 1.84043 11 -0.09109 2.10768 12 -0.09598 2.37434 13 -0.09961 2.64037 14 -0.10247 2.90700 15 -0.10485 3.17433 16 -0.10686 3.44191 17 -0.10855 3.70952 18 -0.10994 3.97709 19 -0.11106 4.24456 20 -0.11196 4.51188 21 -0.11266 4.77909 22 -0.11321 5.04632 23 -0.11364 5.31370 24 -0.11397 5.58126 25 -0.11421 5.84894 26 -0.11436 6.11661 27 -0.11444 6.38363 -------------------------------------------------------------------------- Total number of points: 26 Total number of gradient calculations: 27 Total number of Hessian calculations: 27 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296197 1.298703 0.033269 2 1 0 1.122165 2.380368 -0.079319 3 6 0 2.235087 0.649501 -0.752141 4 1 0 2.854880 1.201703 -1.474037 5 6 0 2.234715 -0.756376 -0.750406 6 1 0 2.853992 -1.309812 -1.472016 7 6 0 1.257155 -1.382755 0.006979 8 1 0 1.088505 -2.465305 -0.098207 9 6 0 0.895722 -0.810956 1.344838 10 1 0 -0.117072 -1.194068 1.645982 11 1 0 1.626383 -1.182504 2.118566 12 6 0 0.896798 0.710859 1.342730 13 1 0 -0.113672 1.096541 1.648717 14 1 0 1.632709 1.084239 2.110045 15 6 0 -0.068497 -0.679462 -0.972211 16 1 0 0.316694 -1.329046 -1.759058 17 6 0 -0.109587 0.742875 -1.001459 18 1 0 0.268001 1.390994 -1.794531 19 6 0 -1.248698 -1.097550 -0.147495 20 6 0 -1.246813 1.182254 -0.145686 21 8 0 -1.715458 -2.175339 0.184753 22 8 0 -1.713705 2.260509 0.184103 23 8 0 -1.905520 0.042642 0.359265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101346 0.000000 3 C 1.385585 2.164991 0.000000 4 H 2.170454 2.517298 1.100093 0.000000 5 C 2.391299 3.395186 1.405878 2.177687 0.000000 6 H 3.390716 4.307698 2.177193 2.511516 1.100235 7 C 2.681871 3.766533 2.379638 3.380171 1.386220 8 H 3.772026 4.845827 3.382942 4.296503 2.158611 9 C 2.516199 3.502007 2.885162 3.979341 2.487153 10 H 3.288173 4.158000 3.831761 4.930186 3.386023 11 H 3.257894 4.216514 3.459440 4.483352 2.963555 12 C 1.489888 2.204602 2.486617 3.465427 2.885137 13 H 2.153665 2.482260 3.388308 4.309867 3.834581 14 H 2.114766 2.594979 2.957020 3.788554 3.454338 15 C 2.605095 3.402572 2.668534 3.512370 2.315146 16 H 3.328202 4.150912 2.934070 3.595597 2.241459 17 C 1.831894 2.246985 2.359741 3.036761 2.794017 18 H 2.099180 2.156481 2.346448 2.613521 3.093438 19 C 3.500170 4.209698 3.943924 4.887292 3.551628 20 C 2.551957 2.655548 3.574247 4.311470 4.030509 21 O 4.600215 5.373667 4.946139 5.919796 4.300214 22 O 3.163437 2.850599 4.366332 4.974179 5.056176 23 O 3.454701 3.850221 4.329911 5.231236 4.360200 6 7 8 9 10 6 H 0.000000 7 C 2.177759 0.000000 8 H 2.517829 1.100646 0.000000 9 C 3.466749 1.499152 2.203728 0.000000 10 H 4.308426 2.147193 2.472177 1.123928 0.000000 11 H 3.796777 2.152959 2.617055 1.127195 1.806407 12 C 3.979512 2.509444 3.493003 1.521818 2.179138 13 H 4.933208 3.274352 4.145325 2.179395 2.290613 14 H 4.478188 3.263432 4.215661 2.172661 2.909944 15 C 3.031186 1.791868 2.300386 2.513111 2.668729 16 H 2.553556 2.001560 2.155274 3.199666 3.435211 17 C 3.635623 2.720889 3.541710 2.988335 3.280358 18 H 3.753095 3.452180 4.292061 3.885647 4.320643 19 C 4.316419 2.526758 2.708450 2.628256 2.122841 20 C 4.978569 3.587817 4.331357 3.284053 3.183283 21 O 4.936992 3.081594 2.833082 3.166322 2.377587 22 O 6.029409 4.704334 5.501400 4.194081 4.076816 23 O 5.275953 3.486886 3.932336 3.089812 2.526586 11 12 13 14 15 11 H 0.000000 12 C 2.172335 0.000000 13 H 2.905614 1.124023 0.000000 14 H 2.266768 1.126832 1.806328 0.000000 15 C 3.560699 2.867707 3.166306 3.937645 0.000000 16 H 4.095453 3.757503 4.204952 4.746136 1.090624 17 C 4.056505 2.551285 2.673673 3.582399 1.423231 18 H 4.876517 3.271142 3.476828 4.147558 2.253049 19 C 3.661740 3.177148 3.054292 4.261361 1.499276 20 C 4.355935 2.651917 2.123967 3.659177 2.353202 21 O 3.986635 4.061395 3.926080 5.053891 2.507726 22 O 5.172298 3.249393 2.461711 4.036254 3.561910 23 O 4.131641 3.044126 2.446244 4.082795 2.380949 16 17 18 19 20 16 H 0.000000 17 C 2.246893 0.000000 18 H 2.720707 1.091601 0.000000 19 C 2.258578 2.326798 3.347529 0.000000 20 C 3.369592 1.489524 2.248760 2.279805 0.000000 21 O 2.936708 3.535801 4.535460 1.220607 3.406207 22 O 4.558871 2.506384 2.932269 3.406281 1.220403 23 O 3.362597 2.359507 3.343813 1.410056 1.409818 21 22 23 21 O 0.000000 22 O 4.435848 0.000000 23 O 2.232938 2.233027 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2658697 1.0055998 0.7333133 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.60862 -1.47434 -1.45215 -1.37061 -1.22537 Alpha occ. eigenvalues -- -1.21797 -1.19301 -0.96714 -0.90177 -0.88084 Alpha occ. eigenvalues -- -0.83725 -0.81191 -0.69431 -0.67606 -0.66368 Alpha occ. eigenvalues -- -0.65420 -0.63149 -0.59728 -0.57413 -0.57132 Alpha occ. eigenvalues -- -0.56391 -0.55635 -0.54190 -0.53461 -0.52173 Alpha occ. eigenvalues -- -0.49294 -0.47199 -0.45850 -0.45351 -0.44942 Alpha occ. eigenvalues -- -0.43627 -0.42714 -0.38061 -0.36247 Alpha virt. eigenvalues -- -0.01903 0.00961 0.02220 0.05378 0.06284 Alpha virt. eigenvalues -- 0.08034 0.08741 0.10014 0.11164 0.11467 Alpha virt. eigenvalues -- 0.11967 0.12608 0.12716 0.13121 0.13966 Alpha virt. eigenvalues -- 0.14358 0.14510 0.14578 0.15330 0.15441 Alpha virt. eigenvalues -- 0.15633 0.16147 0.16999 0.17870 0.18652 Alpha virt. eigenvalues -- 0.18977 0.22269 0.22610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.050886 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.864206 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170469 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857731 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165775 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856926 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.052265 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862055 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165800 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.888004 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897918 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168029 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.887731 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.898125 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.196338 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834146 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.208870 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830602 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677469 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.671447 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.268892 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265694 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260623 Mulliken charges: 1 1 C -0.050886 2 H 0.135794 3 C -0.170469 4 H 0.142269 5 C -0.165775 6 H 0.143074 7 C -0.052265 8 H 0.137945 9 C -0.165800 10 H 0.111996 11 H 0.102082 12 C -0.168029 13 H 0.112269 14 H 0.101875 15 C -0.196338 16 H 0.165854 17 C -0.208870 18 H 0.169398 19 C 0.322531 20 C 0.328553 21 O -0.268892 22 O -0.265694 23 O -0.260623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084908 3 C -0.028201 5 C -0.022701 7 C 0.085680 9 C 0.048278 12 C 0.046115 15 C -0.030484 17 C -0.039472 19 C 0.322531 20 C 0.328553 21 O -0.268892 22 O -0.265694 23 O -0.260623 APT charges: 1 1 C -0.050886 2 H 0.135794 3 C -0.170469 4 H 0.142269 5 C -0.165775 6 H 0.143074 7 C -0.052265 8 H 0.137945 9 C -0.165800 10 H 0.111996 11 H 0.102082 12 C -0.168029 13 H 0.112269 14 H 0.101875 15 C -0.196338 16 H 0.165854 17 C -0.208870 18 H 0.169398 19 C 0.322531 20 C 0.328553 21 O -0.268892 22 O -0.265694 23 O -0.260623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084908 3 C -0.028201 5 C -0.022701 7 C 0.085680 9 C 0.048278 12 C 0.046115 15 C -0.030484 17 C -0.039472 19 C 0.322531 20 C 0.328553 21 O -0.268892 22 O -0.265694 23 O -0.260623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9414 Y= -0.0710 Z= -1.9380 Tot= 5.3084 N-N= 4.823995593138D+02 E-N=-8.660536632098D+02 KE=-4.751024245417D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.258 -1.931 103.408 -6.560 -0.481 45.532 This type of calculation cannot be archived. ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 3 minutes 5.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 13:26:45 2015.