Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8968. 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 24-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_en do3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.13054 1.19732 -0.14334 C -3.0106 0.27147 -0.59287 C -2.7186 -1.13969 -0.45115 C -1.56544 -1.55531 0.1246 H -2.32808 2.26481 -0.24791 H -3.94763 0.55276 -1.06812 H -3.4576 -1.84911 -0.82406 H -1.33671 -2.61444 0.23601 C -0.58458 -0.60636 0.64638 C 0.63161 -1.04421 1.10585 H 1.24717 -0.46853 1.78926 H 0.8897 -2.0954 1.12582 C -0.88543 0.81552 0.51376 C 0.04278 1.76584 0.85093 H 0.86723 1.59292 1.53303 H -0.06687 2.80532 0.56453 S 1.98397 -0.16861 -0.60379 O 1.4593 1.18645 -0.55422 O 3.25497 -0.65121 -0.16739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130539 1.197319 -0.143339 2 6 0 -3.010596 0.271465 -0.592870 3 6 0 -2.718600 -1.139692 -0.451146 4 6 0 -1.565435 -1.555308 0.124598 5 1 0 -2.328080 2.264809 -0.247910 6 1 0 -3.947631 0.552760 -1.068121 7 1 0 -3.457600 -1.849106 -0.824059 8 1 0 -1.336714 -2.614436 0.236006 9 6 0 -0.584581 -0.606355 0.646375 10 6 0 0.631607 -1.044210 1.105852 11 1 0 1.247172 -0.468526 1.789258 12 1 0 0.889699 -2.095397 1.125815 13 6 0 -0.885433 0.815515 0.513760 14 6 0 0.042776 1.765835 0.850932 15 1 0 0.867233 1.592923 1.533025 16 1 0 -0.066868 2.805323 0.564534 17 16 0 1.983966 -0.168608 -0.603791 18 8 0 1.459296 1.186452 -0.554221 19 8 0 3.254972 -0.651207 -0.167387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354173 0.000000 3 C 2.429441 1.448003 0.000000 4 C 2.822780 2.437283 1.354255 0.000000 5 H 1.090639 2.135005 3.432847 3.913270 0.000000 6 H 2.138341 1.087670 2.180727 3.397262 2.495356 7 H 3.391928 2.179468 1.090162 2.136950 4.304888 8 H 3.911974 3.437636 2.134633 1.089255 5.002401 9 C 2.503373 2.862140 2.458259 1.461108 3.476078 10 C 3.770196 4.228747 3.695571 2.459893 4.641339 11 H 4.233072 4.934644 4.604044 3.444263 4.940000 12 H 4.644843 4.875266 4.052160 2.705885 5.590404 13 C 1.458713 2.457018 2.848575 2.496928 2.182161 14 C 2.456641 3.693344 4.214581 3.760837 2.660336 15 H 3.457360 4.615543 4.925679 4.220533 3.719299 16 H 2.710258 4.052845 4.860703 4.631884 2.462783 17 S 4.359693 5.013924 4.804210 3.879657 4.964062 18 O 3.613289 4.562744 4.782926 4.138483 3.949797 19 O 5.693975 6.347417 6.000225 4.913143 6.299214 6 7 8 9 10 6 H 0.000000 7 H 2.463464 0.000000 8 H 4.306828 2.491511 0.000000 9 C 3.948816 3.458445 2.183231 0.000000 10 C 5.314686 4.592824 2.663931 1.371842 0.000000 11 H 6.016113 5.556105 3.700539 2.163446 1.085070 12 H 5.935137 4.770920 2.453177 2.149560 1.082591 13 C 3.456652 3.937767 3.470643 1.459388 2.471955 14 C 4.591042 5.303398 4.633347 2.462256 2.882370 15 H 5.570531 6.008959 4.923567 2.780420 2.681877 16 H 4.774927 5.923594 5.576220 3.451706 3.949658 17 S 5.993314 5.699406 4.208830 2.889978 2.349135 18 O 5.468137 5.784746 4.784232 2.972040 2.901166 19 O 7.357877 6.850168 5.010047 3.925097 2.942386 11 12 13 14 15 11 H 0.000000 12 H 1.792945 0.000000 13 C 2.797081 3.463974 0.000000 14 C 2.706177 3.962569 1.370535 0.000000 15 H 2.111772 3.710799 2.171429 1.083918 0.000000 16 H 3.734265 5.024651 2.152199 1.083781 1.811197 17 S 2.521805 2.810956 3.232780 3.102661 2.985978 18 O 2.876776 3.730616 2.603062 2.077659 2.207341 19 O 2.809465 3.058198 4.445018 4.146959 3.691723 16 17 18 19 16 H 0.000000 17 S 3.796731 0.000000 18 O 2.490288 1.453934 0.000000 19 O 4.849529 1.427868 2.598285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112867 0.6908515 0.5919433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3147179936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777945807E-02 A.U. after 21 cycles NFock= 20 Conv=0.70D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16874 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44366 -0.43621 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.069798 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.221124 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.055111 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259784 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856675 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845514 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839414 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.795516 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543415 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.821419 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823309 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.142493 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089220 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852239 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801866 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638803 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633172 Mulliken charges: 1 1 C -0.069798 2 C -0.221124 3 C -0.055111 4 C -0.259784 5 H 0.143325 6 H 0.154486 7 H 0.141274 8 H 0.160586 9 C 0.204484 10 C -0.543415 11 H 0.178581 12 H 0.176691 13 C -0.142493 14 C -0.089220 15 H 0.147600 16 H 0.147761 17 S 1.198134 18 O -0.638803 19 O -0.633172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073527 2 C -0.066639 3 C 0.086163 4 C -0.099199 9 C 0.204484 10 C -0.188144 13 C -0.142493 14 C 0.206141 17 S 1.198134 18 O -0.638803 19 O -0.633172 APT charges: 1 1 C -0.069798 2 C -0.221124 3 C -0.055111 4 C -0.259784 5 H 0.143325 6 H 0.154486 7 H 0.141274 8 H 0.160586 9 C 0.204484 10 C -0.543415 11 H 0.178581 12 H 0.176691 13 C -0.142493 14 C -0.089220 15 H 0.147600 16 H 0.147761 17 S 1.198134 18 O -0.638803 19 O -0.633172 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073527 2 C -0.066639 3 C 0.086163 4 C -0.099199 9 C 0.204484 10 C -0.188144 13 C -0.142493 14 C 0.206141 17 S 1.198134 18 O -0.638803 19 O -0.633172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= 0.5579 Z= -0.3804 Tot= 2.9002 N-N= 3.373147179936D+02 E-N=-6.031462846993D+02 KE=-3.430467621198D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.252 -14.940 106.595 18.822 -1.838 37.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003306 -0.000000731 -0.000003365 2 6 0.000000919 0.000003127 0.000001033 3 6 0.000001473 -0.000002328 -0.000000233 4 6 -0.000002232 -0.000001277 -0.000000753 5 1 0.000000320 0.000000271 -0.000000480 6 1 -0.000000126 0.000000109 -0.000000108 7 1 0.000000047 0.000000013 0.000000343 8 1 -0.000000422 0.000000133 0.000000646 9 6 0.000006228 -0.000004846 0.000004707 10 6 -0.000006109 0.000000193 -0.000002314 11 1 0.000000263 0.000000576 -0.000000046 12 1 0.000000517 -0.000000349 -0.000000531 13 6 0.000007512 0.000010257 0.000003648 14 6 -0.000012109 -0.000005668 0.000005340 15 1 0.000000458 -0.000000796 -0.000005484 16 1 0.000003438 -0.000001753 -0.000002851 17 16 -0.000003024 0.000009540 -0.000000199 18 8 0.000005115 -0.000006489 0.000001394 19 8 0.000001038 0.000000019 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012109 RMS 0.000003716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180903 1.198831 -0.125766 2 6 0 -3.058511 0.273082 -0.575641 3 6 0 -2.765807 -1.139832 -0.433618 4 6 0 -1.613922 -1.555154 0.141572 5 1 0 -2.378324 2.266372 -0.230699 6 1 0 -3.995439 0.552531 -1.052365 7 1 0 -3.505331 -1.848257 -0.807216 8 1 0 -1.384512 -2.614254 0.252716 9 6 0 -0.631966 -0.606547 0.667684 10 6 0 0.573469 -1.047147 1.138312 11 1 0 1.201654 -0.464424 1.803952 12 1 0 0.834567 -2.097412 1.157728 13 6 0 -0.934269 0.819783 0.535300 14 6 0 -0.021150 1.772446 0.884703 15 1 0 0.820911 1.596090 1.543907 16 1 0 -0.135050 2.813704 0.607890 17 16 0 1.942535 -0.165629 -0.591626 18 8 0 1.424164 1.184603 -0.548567 19 8 0 3.208446 -0.652934 -0.150193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352626 0.000000 3 C 2.430273 1.449886 0.000000 4 C 2.824424 2.437966 1.352840 0.000000 5 H 1.090702 2.134209 3.434173 3.914966 0.000000 6 H 2.137482 1.087746 2.181498 3.396976 2.495485 7 H 3.391641 2.180218 1.090109 2.136244 4.304961 8 H 3.913707 3.438772 2.133765 1.089346 5.004185 9 C 2.507620 2.864913 2.459784 1.463177 3.480018 10 C 3.772118 4.227519 3.691926 2.456875 4.643994 11 H 4.234609 4.935118 4.604741 3.446834 4.940981 12 H 4.648186 4.876461 4.051177 2.705867 5.594016 13 C 1.461089 2.458756 2.851916 2.501454 2.182813 14 C 2.452471 3.688667 4.213368 3.763254 2.654121 15 H 3.457818 4.614407 4.925487 4.222001 3.719356 16 H 2.707689 4.049954 4.861693 4.635885 2.456641 17 S 4.368239 5.020277 4.810668 3.888026 4.971390 18 O 3.629803 4.574493 4.792919 4.148798 3.966130 19 O 5.698659 6.349273 6.000759 4.914709 6.304034 6 7 8 9 10 6 H 0.000000 7 H 2.462536 0.000000 8 H 4.306820 2.491602 0.000000 9 C 3.951580 3.460261 2.183898 0.000000 10 C 5.313469 4.589495 2.659660 1.367000 0.000000 11 H 6.016853 5.557779 3.703560 2.161820 1.085016 12 H 5.935964 4.770514 2.451629 2.147915 1.082407 13 C 3.458738 3.940958 3.474936 1.464012 2.474333 14 C 4.586436 5.302037 4.636949 2.465725 2.892748 15 H 5.570177 6.008966 4.925248 2.780329 2.685598 16 H 4.771997 5.924120 5.581221 3.456677 3.960999 17 S 5.998964 5.705871 4.216387 2.899711 2.375732 18 O 5.479546 5.793536 4.791871 2.985826 2.924030 19 O 7.359553 6.850933 5.010427 3.926810 2.959520 11 12 13 14 15 11 H 0.000000 12 H 1.794160 0.000000 13 C 2.796575 3.467884 0.000000 14 C 2.709954 3.972731 1.365077 0.000000 15 H 2.111470 3.713661 2.168086 1.083844 0.000000 16 H 3.736771 5.036023 2.149358 1.083428 1.809025 17 S 2.525268 2.831893 3.242992 3.129175 2.987004 18 O 2.881518 3.745755 2.621082 2.118668 2.216232 19 O 2.807390 3.071233 4.449819 4.169385 3.691668 16 17 18 19 16 H 0.000000 17 S 3.825129 0.000000 18 O 2.534267 1.446958 0.000000 19 O 4.875575 1.426486 2.592085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973383 0.6881935 0.5905237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9615107228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.090158 0.002156 0.034683 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387254826558E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128288 0.000080763 0.000056586 2 6 -0.000089204 -0.000126587 -0.000124428 3 6 -0.000076278 0.000006683 -0.000124090 4 6 0.000053532 -0.000054804 -0.000016910 5 1 -0.000022282 0.000002601 -0.000012200 6 1 0.000001095 -0.000011990 -0.000024962 7 1 0.000001653 -0.000001264 -0.000015283 8 1 -0.000000976 -0.000007109 -0.000015877 9 6 -0.000380943 0.000068078 0.000140298 10 6 -0.000574071 -0.000326651 0.001378374 11 1 -0.000080589 -0.000061266 -0.000019518 12 1 -0.000087546 -0.000033682 0.000155959 13 6 -0.000476991 -0.000061470 0.000213002 14 6 -0.000932486 0.000619971 0.001410793 15 1 -0.000163830 0.000088913 -0.000077558 16 1 -0.000203597 0.000048042 0.000263277 17 16 0.001735175 0.000028891 -0.001566897 18 8 0.001264255 0.000159935 -0.001505077 19 8 0.000161373 -0.000419055 -0.000115488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735175 RMS 0.000527991 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 = 0.000003308 at pt 18 Maximum DWI gradient std dev = 0.071167536 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.26917 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183973 1.199112 -0.125857 2 6 0 -3.059133 0.273139 -0.576882 3 6 0 -2.765663 -1.140935 -0.434697 4 6 0 -1.614785 -1.555877 0.140521 5 1 0 -2.381516 2.266615 -0.231419 6 1 0 -3.995564 0.551068 -1.055622 7 1 0 -3.505121 -1.848768 -0.809397 8 1 0 -1.384536 -2.614940 0.250954 9 6 0 -0.632749 -0.607355 0.670774 10 6 0 0.563196 -1.050414 1.153087 11 1 0 1.201319 -0.462037 1.803417 12 1 0 0.825386 -2.100192 1.174238 13 6 0 -0.936522 0.822366 0.538791 14 6 0 -0.036388 1.777564 0.899942 15 1 0 0.819792 1.599175 1.539274 16 1 0 -0.157519 2.820959 0.635489 17 16 0 1.949369 -0.164048 -0.598216 18 8 0 1.436072 1.183089 -0.561156 19 8 0 3.209885 -0.656659 -0.151242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351575 0.000000 3 C 2.430960 1.451187 0.000000 4 C 2.825756 2.438464 1.351878 0.000000 5 H 1.090747 2.133649 3.435154 3.916332 0.000000 6 H 2.136888 1.087815 2.181990 3.396776 2.495508 7 H 3.391495 2.180701 1.090058 2.135767 4.304988 8 H 3.915109 3.439561 2.133148 1.089415 5.005620 9 C 2.510825 2.866924 2.460913 1.464669 3.483080 10 C 3.773990 4.226801 3.689248 2.454461 4.646597 11 H 4.235766 4.935357 4.605106 3.448499 4.941943 12 H 4.651010 4.877356 4.050243 2.705417 5.597240 13 C 1.462815 2.460052 2.854467 2.504934 2.183366 14 C 2.449284 3.685280 4.212818 3.765618 2.649298 15 H 3.457645 4.613301 4.925469 4.223508 3.718764 16 H 2.704912 4.047295 4.862542 4.639537 2.450508 17 S 4.377881 5.027592 4.817942 3.896936 4.979882 18 O 3.646158 4.586407 4.803296 4.159569 3.982052 19 O 5.704229 6.351872 6.001836 4.916417 6.309970 6 7 8 9 10 6 H 0.000000 7 H 2.461784 0.000000 8 H 4.306764 2.491634 0.000000 9 C 3.953596 3.461580 2.184451 0.000000 10 C 5.312762 4.586929 2.656171 1.363529 0.000000 11 H 6.017315 5.558812 3.705641 2.160510 1.084582 12 H 5.936583 4.769833 2.449729 2.146670 1.082231 13 C 3.460274 3.943383 3.478309 1.467583 2.476654 14 C 4.582969 5.301343 4.640342 2.469009 2.901903 15 H 5.569530 6.009113 4.927230 2.780817 2.689852 16 H 4.768947 5.924566 5.585914 3.461275 3.971758 17 S 6.005235 5.712647 4.224084 2.911046 2.402953 18 O 5.490594 5.802514 4.800039 3.000561 2.947725 19 O 7.361726 6.851686 5.010522 3.929882 2.976790 11 12 13 14 15 11 H 0.000000 12 H 1.794643 0.000000 13 C 2.796307 3.471232 0.000000 14 C 2.713668 3.981818 1.361277 0.000000 15 H 2.112801 3.717338 2.165418 1.083333 0.000000 16 H 3.740128 5.047185 2.147224 1.083181 1.806853 17 S 2.533025 2.855448 3.254867 3.155560 2.992284 18 O 2.890113 3.763571 2.639925 2.157857 2.228169 19 O 2.809432 3.086506 4.456046 4.191505 3.695832 16 17 18 19 16 H 0.000000 17 S 3.856328 0.000000 18 O 2.579557 1.442090 0.000000 19 O 4.904302 1.425255 2.588265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828877 0.6852914 0.5889693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5788484744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000381 0.000090 0.000334 Rot= 1.000000 -0.000049 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423005639163E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333107 0.000067032 0.000062485 2 6 -0.000119497 -0.000100364 -0.000189600 3 6 -0.000043898 -0.000073713 -0.000187290 4 6 -0.000023328 -0.000080337 -0.000083744 5 1 -0.000038664 0.000001816 -0.000009335 6 1 0.000001132 -0.000018490 -0.000039131 7 1 0.000004229 -0.000005118 -0.000028151 8 1 0.000000460 -0.000007810 -0.000022867 9 6 -0.000355077 0.000025958 0.000338568 10 6 -0.001163887 -0.000417681 0.002061843 11 1 -0.000065710 -0.000028394 -0.000001091 12 1 -0.000125497 -0.000038381 0.000224857 13 6 -0.000535767 0.000119337 0.000422839 14 6 -0.001748753 0.000803722 0.002085022 15 1 -0.000130695 0.000087439 -0.000062875 16 1 -0.000285606 0.000048420 0.000369257 17 16 0.002649717 0.000336915 -0.002447360 18 8 0.002053974 -0.000004852 -0.002301202 19 8 0.000259974 -0.000715499 -0.000192225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649717 RMS 0.000820472 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 = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038768258 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.53832 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.187209 1.199305 -0.125632 2 6 0 -3.059875 0.272997 -0.578224 3 6 0 -2.765549 -1.141993 -0.435996 4 6 0 -1.615596 -1.556460 0.139554 5 1 0 -2.385032 2.266734 -0.231790 6 1 0 -3.995656 0.549534 -1.059179 7 1 0 -3.504640 -1.849419 -0.812050 8 1 0 -1.384383 -2.615465 0.249098 9 6 0 -0.633942 -0.607879 0.673918 10 6 0 0.553079 -1.053160 1.167953 11 1 0 1.199932 -0.459773 1.804286 12 1 0 0.815514 -2.102649 1.191939 13 6 0 -0.939214 0.824689 0.542412 14 6 0 -0.051097 1.782392 0.914943 15 1 0 0.817527 1.602673 1.536175 16 1 0 -0.180518 2.827850 0.663782 17 16 0 1.956520 -0.162552 -0.604998 18 8 0 1.447749 1.182082 -0.573711 19 8 0 3.211453 -0.660839 -0.152303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350716 0.000000 3 C 2.431559 1.452257 0.000000 4 C 2.826890 2.438864 1.351086 0.000000 5 H 1.090783 2.133171 3.435973 3.917491 0.000000 6 H 2.136397 1.087877 2.182380 3.396595 2.495487 7 H 3.391388 2.181087 1.090011 2.135383 4.304990 8 H 3.916302 3.440195 2.132626 1.089472 5.006836 9 C 2.513530 2.868615 2.461897 1.465945 3.485688 10 C 3.775731 4.226259 3.686983 2.452360 4.649029 11 H 4.236727 4.935511 4.605359 3.449819 4.942814 12 H 4.653519 4.878095 4.049327 2.704835 5.600179 13 C 1.464279 2.461177 2.856680 2.507919 2.183866 14 C 2.446582 3.682468 4.212519 3.767866 2.645153 15 H 3.457275 4.612263 4.925554 4.225016 3.717938 16 H 2.702248 4.044818 4.863286 4.642891 2.444746 17 S 4.388045 5.035339 4.825536 3.906065 4.988967 18 O 3.662512 4.598383 4.813748 4.170424 3.997948 19 O 5.710201 6.354763 6.003045 4.918101 6.316458 6 7 8 9 10 6 H 0.000000 7 H 2.461127 0.000000 8 H 4.306686 2.491655 0.000000 9 C 3.955294 3.462720 2.184957 0.000000 10 C 5.312225 4.584706 2.653084 1.360649 0.000000 11 H 6.017663 5.559616 3.707331 2.159343 1.084179 12 H 5.937083 4.769048 2.447750 2.145601 1.082070 13 C 3.461595 3.945482 3.481216 1.470624 2.478822 14 C 4.580026 5.300897 4.643506 2.472083 2.910223 15 H 5.568814 6.009345 4.929266 2.781509 2.694247 16 H 4.765983 5.924923 5.590253 3.465534 3.981782 17 S 6.011800 5.719498 4.231772 2.923086 2.430264 18 O 5.501495 5.811450 4.808258 3.015622 2.971554 19 O 7.364091 6.852291 5.010329 3.933511 2.993984 11 12 13 14 15 11 H 0.000000 12 H 1.794934 0.000000 13 C 2.796089 3.474228 0.000000 14 C 2.717225 3.990149 1.358207 0.000000 15 H 2.114664 3.721279 2.163091 1.082930 0.000000 16 H 3.743643 5.057751 2.145461 1.082965 1.805055 17 S 2.542718 2.880078 3.267487 3.181754 2.999658 18 O 2.900340 3.782420 2.659145 2.196134 2.241807 19 O 2.813341 3.102632 4.462898 4.213387 3.702071 16 17 18 19 16 H 0.000000 17 S 3.888347 0.000000 18 O 2.625109 1.438008 0.000000 19 O 4.933803 1.424106 2.585458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684661 0.6822894 0.5873701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1888421923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000415 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470702593634E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471875 0.000047875 0.000109436 2 6 -0.000154241 -0.000113649 -0.000239407 3 6 -0.000031204 -0.000112698 -0.000254028 4 6 -0.000059445 -0.000075308 -0.000105988 5 1 -0.000051386 0.000000165 -0.000003882 6 1 0.000001349 -0.000022824 -0.000050645 7 1 0.000009077 -0.000008898 -0.000040638 8 1 0.000002974 -0.000006193 -0.000027023 9 6 -0.000397218 0.000033965 0.000456889 10 6 -0.001456946 -0.000391305 0.002443458 11 1 -0.000072242 -0.000012372 0.000022719 12 1 -0.000152125 -0.000034724 0.000272849 13 6 -0.000627726 0.000191577 0.000556681 14 6 -0.002116968 0.000856531 0.002420966 15 1 -0.000128701 0.000088743 -0.000041820 16 1 -0.000329409 0.000044283 0.000427607 17 16 0.003261471 0.000468030 -0.002991292 18 8 0.002434278 0.000010640 -0.002718386 19 8 0.000340335 -0.000963836 -0.000237495 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261471 RMS 0.000986877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001376 at pt 14 Maximum DWI gradient std dev = 0.021711481 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80751 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190696 1.199397 -0.125051 2 6 0 -3.060762 0.272651 -0.579685 3 6 0 -2.765443 -1.143032 -0.437567 4 6 0 -1.616379 -1.556897 0.138687 5 1 0 -2.388986 2.266720 -0.231688 6 1 0 -3.995741 0.547897 -1.063056 7 1 0 -3.503825 -1.850241 -0.815283 8 1 0 -1.384061 -2.615815 0.247210 9 6 0 -0.635568 -0.608116 0.677193 10 6 0 0.543105 -1.055261 1.182881 11 1 0 1.197481 -0.457401 1.806524 12 1 0 0.805133 -2.104603 1.210668 13 6 0 -0.942390 0.826789 0.546217 14 6 0 -0.065264 1.786836 0.929657 15 1 0 0.814138 1.606328 1.534666 16 1 0 -0.203532 2.834185 0.692252 17 16 0 1.964022 -0.161094 -0.611973 18 8 0 1.459224 1.181551 -0.586178 19 8 0 3.213139 -0.665559 -0.153412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350024 0.000000 3 C 2.432072 1.453125 0.000000 4 C 2.827819 2.439170 1.350445 0.000000 5 H 1.090810 2.132767 3.436643 3.918437 0.000000 6 H 2.135999 1.087931 2.182685 3.396427 2.495433 7 H 3.391315 2.181395 1.089964 2.135079 4.304976 8 H 3.917280 3.440686 2.132187 1.089520 5.007830 9 C 2.515775 2.870029 2.462761 1.467026 3.487867 10 C 3.777279 4.225855 3.685111 2.450581 4.651206 11 H 4.237418 4.935545 4.605518 3.450852 4.943469 12 H 4.655701 4.878714 4.048494 2.704227 5.602789 13 C 1.465505 2.462158 2.858591 2.510438 2.184302 14 C 2.444372 3.680201 4.212409 3.769899 2.641721 15 H 3.456773 4.611293 4.925655 4.226365 3.717004 16 H 2.699877 4.042653 4.863962 4.645877 2.439649 17 S 4.398831 5.043574 4.833473 3.915486 4.998757 18 O 3.678978 4.610469 4.824270 4.181371 4.013972 19 O 5.716669 6.357971 6.004346 4.919761 6.323622 6 7 8 9 10 6 H 0.000000 7 H 2.460577 0.000000 8 H 4.306593 2.491665 0.000000 9 C 3.956716 3.463706 2.185402 0.000000 10 C 5.311824 4.582826 2.650429 1.358281 0.000000 11 H 6.017863 5.560229 3.708715 2.158279 1.083778 12 H 5.937505 4.768259 2.445845 2.144688 1.081919 13 C 3.462729 3.947293 3.483676 1.473176 2.480756 14 C 4.577611 5.300646 4.646320 2.474829 2.917491 15 H 5.568067 6.009570 4.931136 2.782205 2.698382 16 H 4.763304 5.925237 5.594122 3.469339 3.990736 17 S 6.018714 5.726422 4.239517 2.935923 2.457649 18 O 5.512312 5.820319 4.816512 3.031034 2.995359 19 O 7.366674 6.852675 5.009815 3.937734 3.011084 11 12 13 14 15 11 H 0.000000 12 H 1.795064 0.000000 13 C 2.795813 3.476836 0.000000 14 C 2.720298 3.997481 1.355753 0.000000 15 H 2.116563 3.725059 2.161042 1.082574 0.000000 16 H 3.746863 5.067325 2.144032 1.082783 1.803592 17 S 2.554313 2.905559 3.280937 3.207656 3.008999 18 O 2.911992 3.802013 2.678792 2.233426 2.257111 19 O 2.819141 3.119304 4.470460 4.234998 3.710295 16 17 18 19 16 H 0.000000 17 S 3.920585 0.000000 18 O 2.670270 1.434636 0.000000 19 O 4.963567 1.423045 2.583664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541554 0.6791807 0.5857250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7932214524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524305325871E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571395 0.000025076 0.000166516 2 6 -0.000182564 -0.000132415 -0.000271767 3 6 -0.000017028 -0.000134918 -0.000313760 4 6 -0.000078480 -0.000057244 -0.000107438 5 1 -0.000061512 -0.000001789 0.000004140 6 1 0.000001296 -0.000025643 -0.000057936 7 1 0.000014927 -0.000012144 -0.000051868 8 1 0.000005771 -0.000003603 -0.000028412 9 6 -0.000442227 0.000057081 0.000535663 10 6 -0.001585765 -0.000300391 0.002594809 11 1 -0.000079398 0.000001509 0.000045873 12 1 -0.000165658 -0.000025728 0.000297740 13 6 -0.000703874 0.000221173 0.000642684 14 6 -0.002242896 0.000824021 0.002522288 15 1 -0.000127654 0.000085434 -0.000015129 16 1 -0.000341410 0.000033672 0.000445331 17 16 0.003613614 0.000540071 -0.003266792 18 8 0.002579886 0.000055333 -0.002875000 19 8 0.000384368 -0.001149495 -0.000266942 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613614 RMS 0.001063208 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 = 0.000000924 at pt 33 Maximum DWI gradient std dev = 0.015043327 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07671 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.194471 1.199395 -0.124111 2 6 0 -3.061791 0.272123 -0.581255 3 6 0 -2.765301 -1.144072 -0.439428 4 6 0 -1.617138 -1.557200 0.137922 5 1 0 -2.393437 2.266584 -0.231029 6 1 0 -3.995850 0.546144 -1.067199 7 1 0 -3.502634 -1.851235 -0.819148 8 1 0 -1.383571 -2.615996 0.245338 9 6 0 -0.637601 -0.608088 0.680651 10 6 0 0.533263 -1.056689 1.197785 11 1 0 1.194098 -0.454769 1.809933 12 1 0 0.794455 -2.105964 1.230097 13 6 0 -0.946039 0.828716 0.550231 14 6 0 -0.078947 1.790881 0.944060 15 1 0 0.809739 1.609980 1.534660 16 1 0 -0.226178 2.839868 0.720406 17 16 0 1.971852 -0.159637 -0.619107 18 8 0 1.470562 1.181391 -0.598529 19 8 0 3.214901 -0.670810 -0.154584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349465 0.000000 3 C 2.432511 1.453833 0.000000 4 C 2.828567 2.439397 1.349921 0.000000 5 H 1.090831 2.132424 3.437192 3.919195 0.000000 6 H 2.135677 1.087978 2.182929 3.396269 2.495360 7 H 3.391269 2.181647 1.089920 2.134838 4.304955 8 H 3.918069 3.441062 2.131817 1.089560 5.008628 9 C 2.517634 2.871215 2.463527 1.467944 3.489680 10 C 3.778606 4.225534 3.683562 2.449090 4.653088 11 H 4.237829 4.935458 4.605606 3.451670 4.943855 12 H 4.657570 4.879234 4.047766 2.703658 5.605063 13 C 1.466534 2.463019 2.860250 2.512562 2.184673 14 C 2.442598 3.678392 4.212420 3.771675 2.638937 15 H 3.456209 4.610391 4.925722 4.227485 3.716063 16 H 2.697877 4.040834 4.864580 4.648469 2.435343 17 S 4.410243 5.052268 4.841695 3.925191 5.009282 18 O 3.695655 4.622693 4.834835 4.192390 4.030285 19 O 5.723627 6.361448 6.005657 4.921366 6.331476 6 7 8 9 10 6 H 0.000000 7 H 2.460126 0.000000 8 H 4.306494 2.491670 0.000000 9 C 3.957912 3.464567 2.185786 0.000000 10 C 5.311506 4.581243 2.648178 1.356316 0.000000 11 H 6.017914 5.560708 3.709884 2.157292 1.083391 12 H 5.937868 4.767521 2.444111 2.143900 1.081778 13 C 3.463708 3.948862 3.485748 1.475314 2.482421 14 C 4.575659 5.300522 4.648744 2.477202 2.923668 15 H 5.567325 6.009740 4.932731 2.782795 2.702045 16 H 4.761001 5.925524 5.597473 3.472643 3.998475 17 S 6.025976 5.733368 4.247332 2.949529 2.485022 18 O 5.523120 5.829080 4.824763 3.046783 3.018986 19 O 7.369449 6.852760 5.008955 3.942501 3.028033 11 12 13 14 15 11 H 0.000000 12 H 1.795096 0.000000 13 C 2.795420 3.479064 0.000000 14 C 2.722743 4.003755 1.353776 0.000000 15 H 2.118182 3.728436 2.159220 1.082265 0.000000 16 H 3.749519 5.075700 2.142870 1.082622 1.802431 17 S 2.567536 2.931554 3.295191 3.233232 3.020059 18 O 2.924747 3.822002 2.698887 2.269810 2.273955 19 O 2.826596 3.136170 4.478701 4.256334 3.720262 16 17 18 19 16 H 0.000000 17 S 3.952551 0.000000 18 O 2.714602 1.431807 0.000000 19 O 4.993144 1.422058 2.582722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400386 0.6759784 0.5840415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3949424214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579849534250E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641514 0.000003763 0.000223128 2 6 -0.000203791 -0.000150689 -0.000289391 3 6 0.000000507 -0.000146779 -0.000364980 4 6 -0.000086513 -0.000035609 -0.000096492 5 1 -0.000069607 -0.000003611 0.000013300 6 1 0.000000865 -0.000027440 -0.000061555 7 1 0.000021132 -0.000014659 -0.000061593 8 1 0.000008352 -0.000000852 -0.000027714 9 6 -0.000483561 0.000084730 0.000588053 10 6 -0.001606512 -0.000182614 0.002592565 11 1 -0.000085413 0.000013460 0.000064510 12 1 -0.000168421 -0.000014217 0.000304073 13 6 -0.000762880 0.000226616 0.000694628 14 6 -0.002222977 0.000747462 0.002478069 15 1 -0.000126699 0.000078750 0.000011210 16 1 -0.000331716 0.000021988 0.000434327 17 16 0.003774618 0.000574673 -0.003351746 18 8 0.002586141 0.000102831 -0.002863977 19 8 0.000397989 -0.001277803 -0.000286416 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774618 RMS 0.001080263 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 = 0.000000608 at pt 67 Maximum DWI gradient std dev = 0.011738377 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.34592 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198567 1.199308 -0.122812 2 6 0 -3.062956 0.271425 -0.582922 3 6 0 -2.765085 -1.145128 -0.441600 4 6 0 -1.617878 -1.557382 0.137266 5 1 0 -2.398445 2.266340 -0.229745 6 1 0 -3.996010 0.544258 -1.071551 7 1 0 -3.501023 -1.852398 -0.823695 8 1 0 -1.382921 -2.616022 0.243527 9 6 0 -0.640028 -0.607817 0.684338 10 6 0 0.523557 -1.057435 1.212589 11 1 0 1.189897 -0.451770 1.814340 12 1 0 0.783685 -2.106672 1.249903 13 6 0 -0.950158 0.830511 0.554479 14 6 0 -0.092199 1.794537 0.958126 15 1 0 0.804425 1.613511 1.536071 16 1 0 -0.248158 2.844873 0.747828 17 16 0 1.979985 -0.158163 -0.626365 18 8 0 1.481829 1.181526 -0.610735 19 8 0 3.216699 -0.676580 -0.155834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349013 0.000000 3 C 2.432889 1.454415 0.000000 4 C 2.829165 2.439561 1.349491 0.000000 5 H 1.090845 2.132134 3.437648 3.919800 0.000000 6 H 2.135415 1.088019 2.183126 3.396122 2.495279 7 H 3.391244 2.181857 1.089877 2.134647 4.304934 8 H 3.918701 3.441350 2.131504 1.089594 5.009265 9 C 2.519173 2.872211 2.464205 1.468724 3.491182 10 C 3.779702 4.225259 3.682282 2.447858 4.654665 11 H 4.237960 4.935245 4.605638 3.452326 4.943946 12 H 4.659150 4.879677 4.047162 2.703180 5.607009 13 C 1.467400 2.463773 2.861693 2.514348 2.184983 14 C 2.441212 3.676969 4.212503 3.773177 2.636742 15 H 3.455636 4.609551 4.925716 4.228329 3.715194 16 H 2.696293 4.039383 4.865159 4.650673 2.431888 17 S 4.422283 5.061392 4.850147 3.935169 5.020575 18 O 3.712641 4.635098 4.845432 4.203487 4.047036 19 O 5.731069 6.365154 6.006908 4.922890 6.340038 6 7 8 9 10 6 H 0.000000 7 H 2.459757 0.000000 8 H 4.306395 2.491675 0.000000 9 C 3.958919 3.465319 2.186113 0.000000 10 C 5.311234 4.579920 2.646305 1.354672 0.000000 11 H 6.017813 5.561090 3.710907 2.156359 1.083025 12 H 5.938188 4.766885 2.442623 2.143220 1.081646 13 C 3.464554 3.950225 3.487486 1.477101 2.483804 14 C 4.574116 5.300481 4.650767 2.479189 2.928762 15 H 5.566612 6.009817 4.933974 2.783198 2.705084 16 H 4.759135 5.925805 5.600301 3.475436 4.004941 17 S 6.033582 5.740280 4.255222 2.963883 2.512294 18 O 5.534003 5.837710 4.833004 3.062882 3.042325 19 O 7.372391 6.852472 5.007736 3.947779 3.044772 11 12 13 14 15 11 H 0.000000 12 H 1.795077 0.000000 13 C 2.794875 3.480929 0.000000 14 C 2.724475 4.008957 1.352173 0.000000 15 H 2.119294 3.731231 2.157585 1.082000 0.000000 16 H 3.751440 5.082773 2.141925 1.082476 1.801530 17 S 2.582147 2.957735 3.310227 3.258465 3.032639 18 O 2.938345 3.842086 2.719466 2.305357 2.292218 19 O 2.835498 3.152905 4.487600 4.277397 3.731772 16 17 18 19 16 H 0.000000 17 S 3.983874 0.000000 18 O 2.757765 1.429396 0.000000 19 O 5.022197 1.421132 2.582492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261685 0.6726946 0.5823237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9960610878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634822736447E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000689254 -0.000014079 0.000273226 2 6 -0.000217844 -0.000165238 -0.000294956 3 6 0.000021235 -0.000152362 -0.000406433 4 6 -0.000088059 -0.000015458 -0.000078917 5 1 -0.000075947 -0.000005156 0.000022468 6 1 0.000000125 -0.000028505 -0.000062240 7 1 0.000027238 -0.000016364 -0.000069625 8 1 0.000010473 0.000001629 -0.000025584 9 6 -0.000516768 0.000110330 0.000622099 10 6 -0.001559598 -0.000062276 0.002491324 11 1 -0.000089137 0.000023630 0.000077757 12 1 -0.000163052 -0.000002376 0.000296426 13 6 -0.000804053 0.000220022 0.000722286 14 6 -0.002121769 0.000653930 0.002347431 15 1 -0.000124474 0.000070025 0.000034209 16 1 -0.000308849 0.000012122 0.000404718 17 16 0.003796278 0.000583829 -0.003306017 18 8 0.002514839 0.000141908 -0.002749136 19 8 0.000388614 -0.001355610 -0.000299039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796278 RMS 0.001059384 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= -0.0000077715 Current lowest Hessian eigenvalue = 0.0000446163 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009879959 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.61513 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203009 1.199146 -0.121154 2 6 0 -3.064255 0.270571 -0.584671 3 6 0 -2.764763 -1.146210 -0.444094 4 6 0 -1.618600 -1.557460 0.136726 5 1 0 -2.404054 2.265997 -0.227790 6 1 0 -3.996244 0.542226 -1.076062 7 1 0 -3.498956 -1.853724 -0.828965 8 1 0 -1.382118 -2.615906 0.241815 9 6 0 -0.642840 -0.607322 0.688291 10 6 0 0.514000 -1.057512 1.227216 11 1 0 1.184981 -0.448342 1.819588 12 1 0 0.773009 -2.106698 1.269778 13 6 0 -0.954743 0.832206 0.558980 14 6 0 -0.105068 1.797834 0.971831 15 1 0 0.798282 1.616856 1.538789 16 1 0 -0.269271 2.849229 0.774181 17 16 0 1.988390 -0.156667 -0.633715 18 8 0 1.493095 1.181904 -0.622770 19 8 0 3.218501 -0.682848 -0.157174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348645 0.000000 3 C 2.433218 1.454898 0.000000 4 C 2.829649 2.439679 1.349136 0.000000 5 H 1.090854 2.131890 3.438031 3.920285 0.000000 6 H 2.135202 1.088055 2.183288 3.395987 2.495200 7 H 3.391237 2.182034 1.089835 2.134495 4.304918 8 H 3.919213 3.441572 2.131240 1.089622 5.009777 9 C 2.520447 2.873044 2.464803 1.469385 3.492427 10 C 3.780574 4.225003 3.681227 2.446855 4.655942 11 H 4.237826 4.934907 4.605622 3.452859 4.943740 12 H 4.660470 4.880060 4.046693 2.702825 5.608646 13 C 1.468127 2.464430 2.862947 2.515852 2.185239 14 C 2.440164 3.675870 4.212626 3.774411 2.635072 15 H 3.455088 4.608769 4.925611 4.228875 3.714450 16 H 2.695133 4.038303 4.865717 4.652520 2.429280 17 S 4.434949 5.070914 4.858767 3.945400 5.032658 18 O 3.730026 4.647732 4.856067 4.214688 4.064362 19 O 5.738986 6.369049 6.008035 4.924315 6.349315 6 7 8 9 10 6 H 0.000000 7 H 2.459456 0.000000 8 H 4.306304 2.491685 0.000000 9 C 3.959763 3.465974 2.186385 0.000000 10 C 5.310984 4.578826 2.644782 1.353288 0.000000 11 H 6.017567 5.561402 3.711832 2.155467 1.082685 12 H 5.938480 4.766382 2.441429 2.142635 1.081522 13 C 3.465283 3.951409 3.488943 1.478596 2.484909 14 C 4.572928 5.300492 4.652406 2.480800 2.932825 15 H 5.565946 6.009778 4.934831 2.783370 2.707422 16 H 4.757730 5.926104 5.602637 3.477740 4.010159 17 S 6.041521 5.747094 4.263184 2.978954 2.539372 18 O 5.545043 5.846206 4.841251 3.079355 3.065298 19 O 7.375480 6.851750 5.006156 3.953539 3.061247 11 12 13 14 15 11 H 0.000000 12 H 1.795036 0.000000 13 C 2.794164 3.482458 0.000000 14 C 2.725477 4.013123 1.350863 0.000000 15 H 2.119770 3.733344 2.156106 1.081774 0.000000 16 H 3.752559 5.088534 2.141159 1.082340 1.800844 17 S 2.597929 2.983799 3.326022 3.283355 3.046558 18 O 2.952583 3.862015 2.740571 2.340138 2.311771 19 O 2.845660 3.169223 4.497135 4.298202 3.744648 16 17 18 19 16 H 0.000000 17 S 4.014302 0.000000 18 O 2.799532 1.427309 0.000000 19 O 5.050499 1.420257 2.582848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125769 0.6693411 0.5805738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5980161335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687701921333E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719179 -0.000028124 0.000314178 2 6 -0.000225367 -0.000175168 -0.000291138 3 6 0.000043547 -0.000153909 -0.000437395 4 6 -0.000085912 0.000001177 -0.000058470 5 1 -0.000080670 -0.000006437 0.000030847 6 1 -0.000000770 -0.000029013 -0.000060778 7 1 0.000032899 -0.000017262 -0.000075800 8 1 0.000012060 0.000003672 -0.000022594 9 6 -0.000540171 0.000131023 0.000641741 10 6 -0.001472271 0.000046088 0.002330676 11 1 -0.000090407 0.000031857 0.000085996 12 1 -0.000152199 0.000008272 0.000279160 13 6 -0.000828354 0.000207905 0.000732114 14 6 -0.001979904 0.000560593 0.002169960 15 1 -0.000120774 0.000060732 0.000052443 16 1 -0.000279574 0.000005346 0.000364942 17 16 0.003718996 0.000573229 -0.003175217 18 8 0.002404355 0.000170800 -0.002574291 19 8 0.000363696 -0.001390781 -0.000306373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718996 RMS 0.001015240 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 = 0.000000234 at pt 33 Maximum DWI gradient std dev = 0.008539752 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.88434 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207812 1.198918 -0.119140 2 6 0 -3.065681 0.269571 -0.586488 3 6 0 -2.764308 -1.147326 -0.446913 4 6 0 -1.619308 -1.557451 0.136308 5 1 0 -2.410299 2.265564 -0.225137 6 1 0 -3.996569 0.540035 -1.080684 7 1 0 -3.496406 -1.855204 -0.834977 8 1 0 -1.381174 -2.615665 0.240232 9 6 0 -0.646023 -0.606625 0.692532 10 6 0 0.504607 -1.056954 1.241596 11 1 0 1.179449 -0.444469 1.825536 12 1 0 0.762582 -2.106047 1.289445 13 6 0 -0.959785 0.833830 0.563745 14 6 0 -0.117606 1.800821 0.985148 15 1 0 0.791394 1.619996 1.542682 16 1 0 -0.289418 2.853007 0.799227 17 16 0 1.997033 -0.155154 -0.641128 18 8 0 1.504429 1.182487 -0.634604 19 8 0 3.220281 -0.689582 -0.158611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348347 0.000000 3 C 2.433512 1.455302 0.000000 4 C 2.830045 2.439762 1.348842 0.000000 5 H 1.090858 2.131687 3.438360 3.920682 0.000000 6 H 2.135028 1.088087 2.183420 3.395864 2.495128 7 H 3.391247 2.182187 1.089795 2.134373 4.304911 8 H 3.919633 3.441746 2.131020 1.089645 5.010196 9 C 2.521504 2.873736 2.465324 1.469945 3.493459 10 C 3.781240 4.224751 3.680358 2.446053 4.656942 11 H 4.237455 4.934455 4.605567 3.453297 4.943261 12 H 4.661560 4.880398 4.046361 2.702606 5.610001 13 C 1.468739 2.465000 2.864037 2.517121 2.185449 14 C 2.439406 3.675040 4.212766 3.775398 2.633860 15 H 3.454592 4.608042 4.925401 4.229130 3.713865 16 H 2.694373 4.037572 4.866272 4.654053 2.427457 17 S 4.448225 5.080793 4.867493 3.955852 5.045543 18 O 3.747893 4.660648 4.866761 4.226025 4.082379 19 O 5.747363 6.373098 6.008988 4.925626 6.359304 6 7 8 9 10 6 H 0.000000 7 H 2.459209 0.000000 8 H 4.306223 2.491703 0.000000 9 C 3.960466 3.466543 2.186610 0.000000 10 C 5.310739 4.577932 2.643574 1.352116 0.000000 11 H 6.017186 5.561666 3.712691 2.154609 1.082375 12 H 5.938753 4.766033 2.440542 2.142134 1.081405 13 C 3.465909 3.952439 3.490164 1.479846 2.485758 14 C 4.572046 5.300535 4.653693 2.482065 2.935949 15 H 5.565336 6.009618 4.935307 2.783301 2.709051 16 H 4.756772 5.926437 5.604532 3.479599 4.014220 17 S 6.049774 5.753749 4.271205 2.994699 2.566170 18 O 5.556322 5.854576 4.849536 3.096232 3.087857 19 O 7.378693 6.850549 5.004223 3.959751 3.077405 11 12 13 14 15 11 H 0.000000 12 H 1.794997 0.000000 13 C 2.793293 3.483686 0.000000 14 C 2.725790 4.016335 1.349785 0.000000 15 H 2.119577 3.734750 2.154763 1.081584 0.000000 16 H 3.752896 5.093058 2.140542 1.082211 1.800333 17 S 2.614685 3.009479 3.342542 3.307917 3.061658 18 O 2.967303 3.881592 2.762237 2.374222 2.332468 19 O 2.856907 3.184889 4.507276 4.318771 3.758728 16 17 18 19 16 H 0.000000 17 S 4.043701 0.000000 18 O 2.839788 1.425477 0.000000 19 O 5.077931 1.419426 2.583672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992805 0.6659302 0.5787927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2017657288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737634861150E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734605 -0.000038896 0.000345225 2 6 -0.000227369 -0.000180676 -0.000280399 3 6 0.000065479 -0.000152650 -0.000457435 4 6 -0.000081740 0.000013983 -0.000037847 5 1 -0.000083881 -0.000007538 0.000037948 6 1 -0.000001679 -0.000029078 -0.000057884 7 1 0.000037858 -0.000017428 -0.000079988 8 1 0.000013136 0.000005260 -0.000019215 9 6 -0.000553195 0.000146093 0.000648847 10 6 -0.001363129 0.000135103 0.002138915 11 1 -0.000089523 0.000037975 0.000090056 12 1 -0.000138197 0.000016889 0.000256080 13 6 -0.000837389 0.000193761 0.000728418 14 6 -0.001822860 0.000477239 0.001972168 15 1 -0.000115856 0.000052072 0.000065498 16 1 -0.000248710 0.000001656 0.000321385 17 16 0.003574162 0.000546801 -0.002993275 18 8 0.002278026 0.000190809 -0.002369243 19 8 0.000329473 -0.001391376 -0.000309254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574162 RMS 0.000957882 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007514151 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.15356 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212986 1.198629 -0.116776 2 6 0 -3.067228 0.268432 -0.588355 3 6 0 -2.763700 -1.148479 -0.450049 4 6 0 -1.620000 -1.557366 0.136016 5 1 0 -2.417199 2.265044 -0.221781 6 1 0 -3.996997 0.537681 -1.085378 7 1 0 -3.493363 -1.856828 -0.841720 8 1 0 -1.380097 -2.615312 0.238801 9 6 0 -0.649555 -0.605744 0.697066 10 6 0 0.495399 -1.055813 1.255665 11 1 0 1.173392 -0.440168 1.832064 12 1 0 0.752526 -2.104754 1.308664 13 6 0 -0.965269 0.835405 0.568775 14 6 0 -0.129865 1.803562 0.998055 15 1 0 0.783847 1.622959 1.547599 16 1 0 -0.308591 2.856305 0.822821 17 16 0 2.005873 -0.153637 -0.648576 18 8 0 1.515900 1.183251 -0.646211 19 8 0 3.222015 -0.696747 -0.160150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348104 0.000000 3 C 2.433778 1.455643 0.000000 4 C 2.830379 2.439821 1.348596 0.000000 5 H 1.090857 2.131519 3.438650 3.921016 0.000000 6 H 2.134886 1.088116 2.183529 3.395753 2.495064 7 H 3.391272 2.182319 1.089757 2.134276 4.304914 8 H 3.919986 3.441886 2.130838 1.089664 5.010548 9 C 2.522383 2.874306 2.465775 1.470417 3.494319 10 C 3.781726 4.224494 3.679644 2.445421 4.657699 11 H 4.236884 4.933904 4.605480 3.453658 4.942549 12 H 4.662454 4.880698 4.046156 2.702520 5.611109 13 C 1.469254 2.465490 2.864988 2.518196 2.185622 14 C 2.438890 3.674429 4.212914 3.776169 2.633032 15 H 3.454158 4.607366 4.925095 4.229127 3.713444 16 H 2.693966 4.037151 4.866833 4.655319 2.426316 17 S 4.462086 5.090985 4.876265 3.966484 5.059223 18 O 3.766315 4.673897 4.877543 4.237538 4.101181 19 O 5.756176 6.377265 6.009733 4.926813 6.369986 6 7 8 9 10 6 H 0.000000 7 H 2.459001 0.000000 8 H 4.306156 2.491730 0.000000 9 C 3.961047 3.467033 2.186793 0.000000 10 C 5.310492 4.577212 2.642638 1.351116 0.000000 11 H 6.016692 5.561893 3.713495 2.153781 1.082095 12 H 5.939012 4.765836 2.439950 2.141708 1.081295 13 C 3.466444 3.953337 3.491192 1.480893 2.486378 14 C 4.571417 5.300599 4.654675 2.483028 2.938256 15 H 5.564788 6.009350 4.935438 2.783013 2.710028 16 H 4.756215 5.926812 5.606051 3.481071 4.017266 17 S 6.058314 5.760188 4.279261 3.011054 2.592602 18 O 5.567914 5.862851 4.857894 3.113533 3.109978 19 O 7.382004 6.848841 5.001949 3.966377 3.093201 11 12 13 14 15 11 H 0.000000 12 H 1.794971 0.000000 13 C 2.792285 3.484651 0.000000 14 C 2.725504 4.018709 1.348892 0.000000 15 H 2.118764 3.735494 2.153542 1.081427 0.000000 16 H 3.752543 5.096481 2.140047 1.082090 1.799962 17 S 2.632242 3.034555 3.359738 3.332177 3.077796 18 O 2.982389 3.900673 2.784491 2.407684 2.354155 19 O 2.869077 3.199730 4.517983 4.339134 3.773872 16 17 18 19 16 H 0.000000 17 S 4.072040 0.000000 18 O 2.878530 1.423850 0.000000 19 O 5.104467 1.418636 2.584855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862852 0.6624741 0.5769804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8079146047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784216487438E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738150 -0.000047164 0.000366551 2 6 -0.000225076 -0.000182379 -0.000264776 3 6 0.000085238 -0.000149364 -0.000466597 4 6 -0.000076375 0.000023472 -0.000019008 5 1 -0.000085691 -0.000008546 0.000043524 6 1 -0.000002503 -0.000028788 -0.000054121 7 1 0.000041914 -0.000016979 -0.000082109 8 1 0.000013787 0.000006445 -0.000015818 9 6 -0.000555961 0.000155925 0.000644473 10 6 -0.001244908 0.000202453 0.001935835 11 1 -0.000086888 0.000042000 0.000090909 12 1 -0.000122903 0.000023191 0.000230260 13 6 -0.000833112 0.000179451 0.000714159 14 6 -0.001666167 0.000408242 0.001771622 15 1 -0.000110158 0.000044776 0.000073684 16 1 -0.000219307 0.000000396 0.000278442 17 16 0.003386197 0.000508175 -0.002784800 18 8 0.002149373 0.000203901 -0.002153980 19 8 0.000290691 -0.001365208 -0.000308252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386197 RMS 0.000894153 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006711344 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.42277 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.218527 1.198283 -0.114075 2 6 0 -3.068890 0.267164 -0.590255 3 6 0 -2.762934 -1.149673 -0.453478 4 6 0 -1.620673 -1.557218 0.135847 5 1 0 -2.424753 2.264437 -0.217736 6 1 0 -3.997534 0.535160 -1.090106 7 1 0 -3.489834 -1.858583 -0.849150 8 1 0 -1.378895 -2.614859 0.237535 9 6 0 -0.653404 -0.604695 0.701876 10 6 0 0.486393 -1.054153 1.269370 11 1 0 1.166900 -0.435485 1.839064 12 1 0 0.742924 -2.102875 1.327249 13 6 0 -0.971170 0.836950 0.574060 14 6 0 -0.141903 1.806126 1.010542 15 1 0 0.775715 1.625808 1.553377 16 1 0 -0.326858 2.859230 0.844914 17 16 0 2.014869 -0.152135 -0.656034 18 8 0 1.527575 1.184181 -0.657565 19 8 0 3.223685 -0.704298 -0.161791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347906 0.000000 3 C 2.434023 1.455934 0.000000 4 C 2.830667 2.439862 1.348390 0.000000 5 H 1.090853 2.131381 3.438908 3.921303 0.000000 6 H 2.134768 1.088141 2.183619 3.395655 2.495009 7 H 3.391310 2.182434 1.089721 2.134198 4.304924 8 H 3.920289 3.442002 2.130689 1.089680 5.010851 9 C 2.523116 2.874772 2.466163 1.470815 3.495037 10 C 3.782060 4.224231 3.679056 2.444929 4.658251 11 H 4.236161 4.933277 4.605367 3.453953 4.941658 12 H 4.663181 4.880967 4.046063 2.702550 5.612003 13 C 1.469691 2.465912 2.865820 2.519112 2.185765 14 C 2.438566 3.673991 4.213063 3.776762 2.632512 15 H 3.453789 4.606741 4.924713 4.228915 3.713177 16 H 2.693847 4.036986 4.867400 4.656365 2.425730 17 S 4.476493 5.101446 4.885029 3.977247 5.073675 18 O 3.785348 4.687531 4.888455 4.249263 4.120837 19 O 5.765393 6.381522 6.010244 4.927865 6.381330 6 7 8 9 10 6 H 0.000000 7 H 2.458825 0.000000 8 H 4.306103 2.491766 0.000000 9 C 3.961524 3.467455 2.186941 0.000000 10 C 5.310240 4.576638 2.641929 1.350260 0.000000 11 H 6.016109 5.562092 3.714248 2.152983 1.081846 12 H 5.939258 4.765777 2.439615 2.141348 1.081192 13 C 3.466902 3.954124 3.492059 1.481773 2.486808 14 C 4.570992 5.300677 4.655405 2.483740 2.939888 15 H 5.564299 6.008995 4.935286 2.782549 2.710454 16 H 4.755993 5.927227 5.607258 3.482221 4.019466 17 S 6.067107 5.766369 4.287320 3.027939 2.618598 18 O 5.579888 5.871073 4.866362 3.131266 3.131657 19 O 7.385393 6.846617 4.999344 3.973369 3.108598 11 12 13 14 15 11 H 0.000000 12 H 1.794965 0.000000 13 C 2.791176 3.485396 0.000000 14 C 2.724744 4.020387 1.348147 0.000000 15 H 2.117445 3.735678 2.152432 1.081299 0.000000 16 H 3.751639 5.098977 2.139653 1.081975 1.799699 17 S 2.650444 3.058863 3.377551 3.356177 3.094848 18 O 2.997760 3.919171 2.807346 2.440605 2.376677 19 O 2.882021 3.213632 4.529208 4.359332 3.789954 16 17 18 19 16 H 0.000000 17 S 4.099372 0.000000 18 O 2.915845 1.422392 0.000000 19 O 5.130160 1.417884 2.586298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735903 0.6589848 0.5751367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4168126139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827331915724E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000732026 -0.000053612 0.000378738 2 6 -0.000219777 -0.000181053 -0.000245822 3 6 0.000101521 -0.000144593 -0.000465381 4 6 -0.000070140 0.000030404 -0.000003320 5 1 -0.000086230 -0.000009519 0.000047493 6 1 -0.000003210 -0.000028222 -0.000049889 7 1 0.000044948 -0.000016062 -0.000082203 8 1 0.000014136 0.000007309 -0.000012693 9 6 -0.000549168 0.000161383 0.000629676 10 6 -0.001126108 0.000249199 0.001734771 11 1 -0.000083030 0.000044126 0.000089450 12 1 -0.000107668 0.000027301 0.000203982 13 6 -0.000817706 0.000165937 0.000691538 14 6 -0.001518654 0.000354195 0.001579587 15 1 -0.000104116 0.000039116 0.000077762 16 1 -0.000192988 0.000000713 0.000238799 17 16 0.003173949 0.000461096 -0.002567094 18 8 0.002025557 0.000211828 -0.001941540 19 8 0.000250710 -0.001319546 -0.000303855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173949 RMS 0.000828639 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006096266 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69200 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224426 1.197880 -0.111056 2 6 0 -3.070664 0.265773 -0.592167 3 6 0 -2.762009 -1.150905 -0.457164 4 6 0 -1.621320 -1.557011 0.135791 5 1 0 -2.432949 2.263743 -0.213041 6 1 0 -3.998188 0.532472 -1.094833 7 1 0 -3.485844 -1.860456 -0.857186 8 1 0 -1.377569 -2.614314 0.236429 9 6 0 -0.657533 -0.603492 0.706931 10 6 0 0.477605 -1.052041 1.282671 11 1 0 1.160051 -0.430481 1.846447 12 1 0 0.733826 -2.100482 1.345067 13 6 0 -0.977454 0.838479 0.579580 14 6 0 -0.153778 1.808581 1.022608 15 1 0 0.767068 1.628621 1.559862 16 1 0 -0.344342 2.861885 0.865531 17 16 0 2.023979 -0.150668 -0.663482 18 8 0 1.539512 1.185267 -0.668646 19 8 0 3.225275 -0.712192 -0.163528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347743 0.000000 3 C 2.434251 1.456183 0.000000 4 C 2.830918 2.439889 1.348216 0.000000 5 H 1.090846 2.131267 3.439141 3.921554 0.000000 6 H 2.134671 1.088165 2.183694 3.395567 2.494961 7 H 3.391358 2.182535 1.089688 2.134135 4.304942 8 H 3.920554 3.442099 2.130566 1.089694 5.011117 9 C 2.523727 2.875149 2.466495 1.471151 3.495639 10 C 3.782274 4.223963 3.678572 2.444548 4.658638 11 H 4.235335 4.932601 4.605235 3.454192 4.940646 12 H 4.663769 4.881207 4.046059 2.702670 5.612720 13 C 1.470063 2.466274 2.866552 2.519898 2.185884 14 C 2.438387 3.673687 4.213211 3.777213 2.632228 15 H 3.453482 4.606166 4.924280 4.228549 3.713041 16 H 2.693947 4.037018 4.867968 4.657234 2.425566 17 S 4.491403 5.112132 4.893743 3.988088 5.088858 18 O 3.805035 4.701599 4.899541 4.261228 4.141392 19 O 5.774978 6.385843 6.010512 4.928773 6.393288 6 7 8 9 10 6 H 0.000000 7 H 2.458673 0.000000 8 H 4.306062 2.491811 0.000000 9 C 3.961912 3.467819 2.187059 0.000000 10 C 5.309984 4.576183 2.641399 1.349522 0.000000 11 H 6.015467 5.562266 3.714943 2.152218 1.081626 12 H 5.939488 4.765831 2.439486 2.141045 1.081097 13 C 3.467295 3.954816 3.492797 1.482515 2.487087 14 C 4.570722 5.300766 4.655937 2.484254 2.940993 15 H 5.563867 6.008581 4.934921 2.781961 2.710457 16 H 4.756026 5.927672 5.608216 3.483114 4.020997 17 S 6.076120 5.772265 4.295337 3.045256 2.644099 18 O 5.592307 5.879301 4.874971 3.149425 3.152909 19 O 7.388839 6.843887 4.996420 3.980667 3.123569 11 12 13 14 15 11 H 0.000000 12 H 1.794980 0.000000 13 C 2.790007 3.485964 0.000000 14 C 2.723647 4.021516 1.347522 0.000000 15 H 2.115766 3.735432 2.151426 1.081196 0.000000 16 H 3.750342 5.100733 2.139338 1.081867 1.799518 17 S 2.669158 3.082294 3.395911 3.379967 3.112708 18 O 3.013357 3.937044 2.830803 2.473073 2.399892 19 O 2.895602 3.226535 4.540895 4.379408 3.806870 16 17 18 19 16 H 0.000000 17 S 4.125809 0.000000 18 O 2.951890 1.421076 0.000000 19 O 5.155109 1.417172 2.587912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611915 0.6554733 0.5732614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0286393582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867046787118E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000718132 -0.000058700 0.000382555 2 6 -0.000212712 -0.000177482 -0.000224670 3 6 0.000113574 -0.000138758 -0.000454800 4 6 -0.000063085 0.000035476 0.000008408 5 1 -0.000085641 -0.000010479 0.000049888 6 1 -0.000003817 -0.000027456 -0.000045441 7 1 0.000046909 -0.000014834 -0.000080442 8 1 0.000014312 0.000007933 -0.000010045 9 6 -0.000534064 0.000163433 0.000605853 10 6 -0.001012169 0.000278368 0.001544161 11 1 -0.000078424 0.000044691 0.000086448 12 1 -0.000093359 0.000029586 0.000178796 13 6 -0.000793487 0.000153649 0.000662381 14 6 -0.001384623 0.000313369 0.001402756 15 1 -0.000098081 0.000035006 0.000078710 16 1 -0.000170344 0.000001839 0.000203804 17 16 0.002951678 0.000409306 -0.002351765 18 8 0.001909753 0.000215898 -0.001740023 19 8 0.000211714 -0.001260845 -0.000296574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951678 RMS 0.000764325 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005655204 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.96122 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230665 1.197421 -0.107748 2 6 0 -3.072547 0.264267 -0.594068 3 6 0 -2.760936 -1.152174 -0.461057 4 6 0 -1.621932 -1.556750 0.135830 5 1 0 -2.441754 2.262956 -0.207759 6 1 0 -3.998967 0.529620 -1.099521 7 1 0 -3.481439 -1.862435 -0.865721 8 1 0 -1.376113 -2.613683 0.235463 9 6 0 -0.661893 -0.602149 0.712183 10 6 0 0.469044 -1.049545 1.295543 11 1 0 1.152917 -0.425218 1.854138 12 1 0 0.725251 -2.097646 1.362036 13 6 0 -0.984086 0.840004 0.585303 14 6 0 -0.165548 1.810991 1.034269 15 1 0 0.757958 1.631480 1.566919 16 1 0 -0.361192 2.864362 0.884762 17 16 0 2.033164 -0.149255 -0.670902 18 8 0 1.551761 1.186501 -0.679440 19 8 0 3.226773 -0.720383 -0.165355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347609 0.000000 3 C 2.434463 1.456399 0.000000 4 C 2.831138 2.439905 1.348068 0.000000 5 H 1.090838 2.131172 3.439353 3.921775 0.000000 6 H 2.134588 1.088187 2.183756 3.395487 2.494916 7 H 3.391412 2.182624 1.089655 2.134084 4.304963 8 H 3.920786 3.442180 2.130466 1.089706 5.011351 9 C 2.524239 2.875451 2.466780 1.471435 3.496144 10 C 3.782394 4.223694 3.678171 2.444252 4.658897 11 H 4.234451 4.931901 4.605088 3.454379 4.939571 12 H 4.664243 4.881418 4.046119 2.702853 5.613290 13 C 1.470382 2.466588 2.867200 2.520577 2.185986 14 C 2.438315 3.673483 4.213358 3.777556 2.632113 15 H 3.453228 4.605639 4.923823 4.228085 3.713005 16 H 2.694197 4.037187 4.868528 4.657961 2.425702 17 S 4.506763 5.123006 4.902375 3.998948 5.104719 18 O 3.825402 4.716146 4.910850 4.273456 4.162860 19 O 5.784887 6.390209 6.010536 4.929520 6.405803 6 7 8 9 10 6 H 0.000000 7 H 2.458542 0.000000 8 H 4.306031 2.491862 0.000000 9 C 3.962227 3.468132 2.187154 0.000000 10 C 5.309729 4.575824 2.641004 1.348884 0.000000 11 H 6.014793 5.562417 3.715573 2.151488 1.081432 12 H 5.939699 4.765969 2.439506 2.140791 1.081008 13 C 3.467633 3.955429 3.493427 1.483143 2.487252 14 C 4.570566 5.300864 4.656318 2.484621 2.941707 15 H 5.563483 6.008133 4.934414 2.781303 2.710168 16 H 4.756239 5.928132 5.608978 3.483806 4.022027 17 S 6.085326 5.777870 4.303263 3.062902 2.669063 18 O 5.605225 5.887599 4.883738 3.167988 3.173757 19 O 7.392327 6.840680 4.993176 3.988205 3.138095 11 12 13 14 15 11 H 0.000000 12 H 1.795015 0.000000 13 C 2.788819 3.486393 0.000000 14 C 2.722346 4.022238 1.346993 0.000000 15 H 2.113881 3.734893 2.150517 1.081113 0.000000 16 H 3.748807 5.101928 2.139088 1.081767 1.799398 17 S 2.688274 3.104787 3.414745 3.403602 3.131295 18 O 3.029147 3.954284 2.854848 2.505182 2.423687 19 O 2.909700 3.238424 4.552981 4.399409 3.824537 16 17 18 19 16 H 0.000000 17 S 4.151496 0.000000 18 O 2.986861 1.419882 0.000000 19 O 5.179444 1.416499 2.589624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490834 0.6519497 0.5713546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6434755158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903532044055E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000698103 -0.000062683 0.000378906 2 6 -0.000204941 -0.000172377 -0.000202138 3 6 0.000121164 -0.000132224 -0.000436321 4 6 -0.000055206 0.000039197 0.000015917 5 1 -0.000084075 -0.000011408 0.000050815 6 1 -0.000004372 -0.000026559 -0.000040931 7 1 0.000047818 -0.000013442 -0.000077120 8 1 0.000014428 0.000008386 -0.000007995 9 6 -0.000512293 0.000162958 0.000574806 10 6 -0.000906284 0.000293790 0.001368784 11 1 -0.000073471 0.000044096 0.000082509 12 1 -0.000080438 0.000030501 0.000155637 13 6 -0.000762729 0.000142716 0.000628335 14 6 -0.001265426 0.000282953 0.001244490 15 1 -0.000092301 0.000032140 0.000077522 16 1 -0.000151319 0.000003210 0.000173874 17 16 0.002729821 0.000356254 -0.002146101 18 8 0.001802801 0.000216996 -0.001554023 19 8 0.000174924 -0.001194504 -0.000286967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729821 RMS 0.000703056 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005376776 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.23045 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237218 1.196903 -0.104190 2 6 0 -3.074543 0.262652 -0.595931 3 6 0 -2.759734 -1.153477 -0.465101 4 6 0 -1.622494 -1.556438 0.135939 5 1 0 -2.451123 2.262074 -0.201971 6 1 0 -3.999885 0.526607 -1.104128 7 1 0 -3.476674 -1.864510 -0.874626 8 1 0 -1.374515 -2.612969 0.234600 9 6 0 -0.666437 -0.600674 0.717579 10 6 0 0.460714 -1.046723 1.307973 11 1 0 1.145553 -0.419753 1.862079 12 1 0 0.717196 -2.094435 1.378121 13 6 0 -0.991025 0.841535 0.591190 14 6 0 -0.177269 1.813407 1.045554 15 1 0 0.748427 1.634454 1.574444 16 1 0 -0.377563 2.866737 0.902737 17 16 0 2.042391 -0.147913 -0.678281 18 8 0 1.564364 1.187877 -0.689939 19 8 0 3.228168 -0.728834 -0.167263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.434659 1.456586 0.000000 4 C 2.831331 2.439911 1.347940 0.000000 5 H 1.090828 2.131090 3.439544 3.921969 0.000000 6 H 2.134518 1.088207 2.183807 3.395413 2.494874 7 H 3.391471 2.182704 1.089625 2.134042 4.304987 8 H 3.920989 3.442248 2.130382 1.089717 5.011558 9 C 2.524667 2.875694 2.467025 1.471677 3.496570 10 C 3.782446 4.223429 3.677835 2.444019 4.659062 11 H 4.233549 4.931197 4.604931 3.454518 4.938479 12 H 4.664624 4.881600 4.046222 2.703073 5.613742 13 C 1.470659 2.466862 2.867778 2.521166 2.186074 14 C 2.438314 3.673351 4.213502 3.777820 2.632115 15 H 3.453019 4.605156 4.923362 4.227570 3.713041 16 H 2.694544 4.037446 4.869070 4.658574 2.426036 17 S 4.522518 5.134039 4.910907 4.009773 5.121189 18 O 3.846453 4.731208 4.922429 4.285954 4.185229 19 O 5.795074 6.394604 6.010324 4.930089 6.418806 6 7 8 9 10 6 H 0.000000 7 H 2.458427 0.000000 8 H 4.306007 2.491916 0.000000 9 C 3.962481 3.468404 2.187229 0.000000 10 C 5.309477 4.575537 2.640704 1.348330 0.000000 11 H 6.014110 5.562541 3.716131 2.150796 1.081263 12 H 5.939888 4.766160 2.439625 2.140579 1.080927 13 C 3.467927 3.955976 3.493968 1.483677 2.487337 14 C 4.570490 5.300965 4.656591 2.484882 2.942147 15 H 5.563141 6.007676 4.933828 2.780621 2.709704 16 H 4.756567 5.928593 5.609590 3.484347 4.022698 17 S 6.094705 5.783194 4.311044 3.080774 2.693468 18 O 5.618691 5.896036 4.892669 3.186926 3.194234 19 O 7.395849 6.837033 4.989604 3.995912 3.152170 11 12 13 14 15 11 H 0.000000 12 H 1.795067 0.000000 13 C 2.787647 3.486717 0.000000 14 C 2.720951 4.022673 1.346544 0.000000 15 H 2.111921 3.734184 2.149698 1.081047 0.000000 16 H 3.747164 5.102716 2.138888 1.081674 1.799324 17 S 2.707701 3.126321 3.433974 3.427138 3.150547 18 O 3.045106 3.970912 2.879454 2.537027 2.447981 19 O 2.924216 3.249317 4.565402 4.419379 3.842887 16 17 18 19 16 H 0.000000 17 S 4.176591 0.000000 18 O 3.020971 1.418796 0.000000 19 O 5.203299 1.415865 2.591373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372607 0.6484224 0.5694166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2613610049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937013651048E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000673333 -0.000065671 0.000368849 2 6 -0.000197246 -0.000166346 -0.000178905 3 6 0.000124487 -0.000125291 -0.000411717 4 6 -0.000046549 0.000041908 0.000019448 5 1 -0.000081693 -0.000012265 0.000050443 6 1 -0.000004924 -0.000025591 -0.000036459 7 1 0.000047753 -0.000012017 -0.000072603 8 1 0.000014557 0.000008720 -0.000006573 9 6 -0.000485676 0.000160655 0.000538566 10 6 -0.000810015 0.000299242 0.001210829 11 1 -0.000068488 0.000042721 0.000078066 12 1 -0.000069077 0.000030487 0.000134953 13 6 -0.000727517 0.000133104 0.000591000 14 6 -0.001160676 0.000259954 0.001105780 15 1 -0.000086914 0.000030148 0.000075048 16 1 -0.000135506 0.000004475 0.000148820 17 16 0.002515594 0.000304779 -0.001954265 18 8 0.001704278 0.000215794 -0.001385689 19 8 0.000140945 -0.001124805 -0.000275590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515594 RMS 0.000645874 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005242237 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.49968 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244055 1.196328 -0.100429 2 6 0 -3.076656 0.260933 -0.597728 3 6 0 -2.758424 -1.154813 -0.469236 4 6 0 -1.622991 -1.556076 0.136090 5 1 0 -2.460995 2.261094 -0.195777 6 1 0 -4.000956 0.523437 -1.108607 7 1 0 -3.471615 -1.866671 -0.883765 8 1 0 -1.372755 -2.612174 0.233793 9 6 0 -0.671116 -0.599078 0.723059 10 6 0 0.452616 -1.043626 1.319961 11 1 0 1.138005 -0.414131 1.870226 12 1 0 0.709646 -2.090907 1.393325 13 6 0 -0.998230 0.843077 0.597198 14 6 0 -0.188990 1.815864 1.056503 15 1 0 0.738499 1.637593 1.582367 16 1 0 -0.393598 2.869064 0.919607 17 16 0 2.051634 -0.146654 -0.685609 18 8 0 1.577346 1.189390 -0.700142 19 8 0 3.229448 -0.737508 -0.169239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347403 0.000000 3 C 2.434842 1.456749 0.000000 4 C 2.831499 2.439908 1.347829 0.000000 5 H 1.090817 2.131019 3.439718 3.922138 0.000000 6 H 2.134457 1.088226 2.183850 3.395344 2.494832 7 H 3.391531 2.182776 1.089595 2.134007 4.305011 8 H 3.921167 3.442303 2.130312 1.089728 5.011739 9 C 2.525025 2.875886 2.467239 1.471884 3.496929 10 C 3.782451 4.223170 3.677550 2.443829 4.659159 11 H 4.232657 4.930504 4.604764 3.454615 4.937408 12 H 4.664929 4.881755 4.046347 2.703309 5.614101 13 C 1.470900 2.467102 2.868297 2.521682 2.186153 14 C 2.438362 3.673269 4.213644 3.778028 2.632194 15 H 3.452845 4.604716 4.922913 4.227040 3.713127 16 H 2.694942 4.037753 4.869587 4.659095 2.426488 17 S 4.538609 5.145212 4.919335 4.020513 5.138191 18 O 3.868179 4.746815 4.934320 4.298724 4.208460 19 O 5.805487 6.399018 6.009888 4.930460 6.432220 6 7 8 9 10 6 H 0.000000 7 H 2.458327 0.000000 8 H 4.305988 2.491972 0.000000 9 C 3.962686 3.468641 2.187289 0.000000 10 C 5.309231 4.575304 2.640471 1.347846 0.000000 11 H 6.013435 5.562638 3.716614 2.150143 1.081117 12 H 5.940053 4.766379 2.439801 2.140401 1.080854 13 C 3.468185 3.956466 3.494437 1.484134 2.487366 14 C 4.570465 5.301069 4.656788 2.485071 2.942406 15 H 5.562833 6.007223 4.933210 2.779949 2.709155 16 H 4.756958 5.929041 5.610086 3.484775 4.023121 17 S 6.104244 5.788264 4.318625 3.098774 2.717301 18 O 5.632743 5.904679 4.901757 3.206197 3.214374 19 O 7.399401 6.832993 4.985687 4.003718 3.165789 11 12 13 14 15 11 H 0.000000 12 H 1.795133 0.000000 13 C 2.786516 3.486965 0.000000 14 C 2.719548 4.022917 1.346160 0.000000 15 H 2.109986 3.733401 2.148963 1.080995 0.000000 16 H 3.745511 5.103222 2.138727 1.081589 1.799282 17 S 2.727371 3.146906 3.453525 3.450627 3.170422 18 O 3.061224 3.986961 2.904586 2.568700 2.472731 19 O 2.939068 3.259248 4.578093 4.439355 3.861871 16 17 18 19 16 H 0.000000 17 S 4.201242 0.000000 18 O 3.054425 1.417806 0.000000 19 O 5.226797 1.415271 2.593113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257189 0.6448987 0.5674486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8823323858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967740038584E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645045 -0.000067715 0.000353609 2 6 -0.000190080 -0.000159874 -0.000155624 3 6 0.000124041 -0.000118215 -0.000382867 4 6 -0.000037321 0.000043809 0.000019643 5 1 -0.000078656 -0.000012998 0.000048988 6 1 -0.000005503 -0.000024597 -0.000032105 7 1 0.000046846 -0.000010652 -0.000067289 8 1 0.000014737 0.000008974 -0.000005733 9 6 -0.000455989 0.000157068 0.000499216 10 6 -0.000723833 0.000297907 0.001070655 11 1 -0.000063681 0.000040890 0.000073464 12 1 -0.000059257 0.000029902 0.000116861 13 6 -0.000689653 0.000124658 0.000551848 14 6 -0.001069009 0.000241806 0.000985995 15 1 -0.000081985 0.000028685 0.000071935 16 1 -0.000122381 0.000005462 0.000128148 17 16 0.002313626 0.000257018 -0.001778232 18 8 0.001613272 0.000212716 -0.001235498 19 8 0.000109871 -0.001054844 -0.000263014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313626 RMS 0.000593258 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005228537 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.76892 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251141 1.195695 -0.096513 2 6 0 -3.078892 0.259117 -0.599433 3 6 0 -2.757034 -1.156178 -0.473402 4 6 0 -1.623407 -1.555664 0.136252 5 1 0 -2.471304 2.260015 -0.189286 6 1 0 -4.002199 0.520114 -1.112912 7 1 0 -3.466331 -1.868910 -0.893007 8 1 0 -1.370812 -2.611300 0.232988 9 6 0 -0.675884 -0.597368 0.728567 10 6 0 0.444746 -1.040293 1.331517 11 1 0 1.130305 -0.408385 1.878544 12 1 0 0.702578 -2.087108 1.407677 13 6 0 -1.005662 0.844635 0.603285 14 6 0 -0.200753 1.818387 1.067164 15 1 0 0.728190 1.640926 1.590647 16 1 0 -0.409420 2.871381 0.935532 17 16 0 2.060869 -0.145485 -0.692880 18 8 0 1.590725 1.191034 -0.710056 19 8 0 3.230603 -0.746377 -0.171272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.435011 1.456892 0.000000 4 C 2.831643 2.439897 1.347731 0.000000 5 H 1.090805 2.130957 3.439874 3.922284 0.000000 6 H 2.134405 1.088245 2.183887 3.395278 2.494791 7 H 3.391591 2.182841 1.089567 2.133978 4.305035 8 H 3.921321 3.442347 2.130253 1.089738 5.011896 9 C 2.525324 2.876038 2.467425 1.472062 3.497230 10 C 3.782421 4.222920 3.677303 2.443670 4.659208 11 H 4.231796 4.929834 4.604591 3.454673 4.936381 12 H 4.665173 4.881883 4.046481 2.703546 5.614383 13 C 1.471114 2.467315 2.868765 2.522135 2.186224 14 C 2.438438 3.673221 4.213782 3.778196 2.632319 15 H 3.452702 4.604315 4.922487 4.226519 3.713245 16 H 2.695361 4.038083 4.870073 4.659543 2.427003 17 S 4.554980 5.156509 4.927664 4.031124 5.155640 18 O 3.890551 4.762986 4.946557 4.311756 4.232493 19 O 5.816076 6.403442 6.009244 4.930611 6.445964 6 7 8 9 10 6 H 0.000000 7 H 2.458241 0.000000 8 H 4.305972 2.492028 0.000000 9 C 3.962850 3.468849 2.187337 0.000000 10 C 5.308994 4.575110 2.640281 1.347421 0.000000 11 H 6.012779 5.562705 3.717025 2.149531 1.080989 12 H 5.940194 4.766609 2.440004 2.140252 1.080787 13 C 3.468412 3.956906 3.494845 1.484527 2.487359 14 C 4.570475 5.301172 4.656932 2.485210 2.942550 15 H 5.562556 6.006787 4.932593 2.779311 2.708583 16 H 4.757377 5.929470 5.610493 3.485119 4.023381 17 S 6.113939 5.793116 4.325958 3.116814 2.740569 18 O 5.647409 5.913590 4.910986 3.225762 3.234209 19 O 7.402979 6.828609 4.981404 4.011553 3.178956 11 12 13 14 15 11 H 0.000000 12 H 1.795210 0.000000 13 C 2.785444 3.487155 0.000000 14 C 2.718191 4.023040 1.345829 0.000000 15 H 2.108141 3.732610 2.148303 1.080953 0.000000 16 H 3.743913 5.103536 2.138595 1.081511 1.799264 17 S 2.747233 3.166575 3.473326 3.474116 3.190892 18 O 3.077496 4.002476 2.930202 2.600284 2.497920 19 O 2.954190 3.268264 4.590991 4.459365 3.881448 16 17 18 19 16 H 0.000000 17 S 4.225581 0.000000 18 O 3.087411 1.416903 0.000000 19 O 5.250043 1.414716 2.594812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144540 0.6413843 0.5654520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5064442092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995961806041E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614294 -0.000068861 0.000334504 2 6 -0.000183588 -0.000153317 -0.000132950 3 6 0.000120525 -0.000111181 -0.000351595 4 6 -0.000027816 0.000045042 0.000017376 5 1 -0.000075128 -0.000013562 0.000046694 6 1 -0.000006106 -0.000023607 -0.000027950 7 1 0.000045259 -0.000009408 -0.000061549 8 1 0.000014959 0.000009177 -0.000005366 9 6 -0.000424831 0.000152565 0.000458682 10 6 -0.000647471 0.000292203 0.000947554 11 1 -0.000059181 0.000038830 0.000068885 12 1 -0.000050862 0.000029003 0.000101257 13 6 -0.000650609 0.000117184 0.000512250 14 6 -0.000988700 0.000226577 0.000883517 15 1 -0.000077524 0.000027490 0.000068617 16 1 -0.000111416 0.000006113 0.000111217 17 16 0.002126455 0.000214326 -0.001618549 18 8 0.001528757 0.000208117 -0.001102844 19 8 0.000081574 -0.000986691 -0.000249750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126455 RMS 0.000545316 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005306466 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.03816 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258438 1.195006 -0.092495 2 6 0 -3.081257 0.257208 -0.601021 3 6 0 -2.755590 -1.157570 -0.477545 4 6 0 -1.623730 -1.555205 0.136398 5 1 0 -2.481973 2.258839 -0.182609 6 1 0 -4.003630 0.516642 -1.117002 7 1 0 -3.460888 -1.871220 -0.902228 8 1 0 -1.368667 -2.610348 0.232135 9 6 0 -0.680704 -0.595553 0.734053 10 6 0 0.437096 -1.036755 1.342656 11 1 0 1.122476 -0.402536 1.887009 12 1 0 0.695965 -2.083076 1.421221 13 6 0 -1.013284 0.846211 0.609409 14 6 0 -0.212588 1.820985 1.077587 15 1 0 0.717509 1.644464 1.599267 16 1 0 -0.425129 2.873708 0.950665 17 16 0 2.070083 -0.144405 -0.700089 18 8 0 1.604506 1.192804 -0.719691 19 8 0 3.231622 -0.755416 -0.173349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.435167 1.457019 0.000000 4 C 2.831767 2.439880 1.347645 0.000000 5 H 1.090793 2.130900 3.440016 3.922407 0.000000 6 H 2.134358 1.088262 2.183917 3.395215 2.494750 7 H 3.391651 2.182900 1.089540 2.133954 4.305057 8 H 3.921453 3.442382 2.130203 1.089747 5.012030 9 C 2.525574 2.876157 2.467587 1.472217 3.497484 10 C 3.782369 4.222680 3.677088 2.443533 4.659221 11 H 4.230976 4.929191 4.604410 3.454697 4.935412 12 H 4.665367 4.881987 4.046617 2.703776 5.614605 13 C 1.471304 2.467504 2.869188 2.522535 2.186289 14 C 2.438533 3.673197 4.213915 3.778335 2.632474 15 H 3.452583 4.603951 4.922089 4.226022 3.713385 16 H 2.695783 4.038418 4.870528 4.659930 2.427547 17 S 4.571574 5.167921 4.935904 4.041574 5.173450 18 O 3.913530 4.779727 4.959166 4.325037 4.257253 19 O 5.826786 6.407866 6.008408 4.930522 6.459953 6 7 8 9 10 6 H 0.000000 7 H 2.458166 0.000000 8 H 4.305957 2.492084 0.000000 9 C 3.962981 3.469030 2.187376 0.000000 10 C 5.308767 4.574945 2.640120 1.347047 0.000000 11 H 6.012149 5.562743 3.717370 2.148958 1.080879 12 H 5.940311 4.766837 2.440214 2.140127 1.080728 13 C 3.468613 3.957303 3.495201 1.484866 2.487331 14 C 4.570506 5.301273 4.657039 2.485317 2.942622 15 H 5.562306 6.006373 4.931998 2.778717 2.708028 16 H 4.757801 5.929873 5.610831 3.485400 4.023532 17 S 6.123789 5.797792 4.333003 3.134825 2.763285 18 O 5.662705 5.922818 4.920334 3.245577 3.253775 19 O 7.406583 6.823927 4.976731 4.019356 3.191676 11 12 13 14 15 11 H 0.000000 12 H 1.795295 0.000000 13 C 2.784439 3.487304 0.000000 14 C 2.716911 4.023089 1.345543 0.000000 15 H 2.106419 3.731852 2.147713 1.080921 0.000000 16 H 3.742405 5.103723 2.138487 1.081439 1.799263 17 S 2.767249 3.185373 3.493316 3.497639 3.211939 18 O 3.093920 4.017503 2.956257 2.631853 2.523555 19 O 2.969528 3.276414 4.604035 4.479427 3.901584 16 17 18 19 16 H 0.000000 17 S 4.249716 0.000000 18 O 3.120088 1.416077 0.000000 19 O 5.273119 1.414200 2.596450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034613 0.6378842 0.5634289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1337759412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102191960860E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582031 -0.000069185 0.000312886 2 6 -0.000177664 -0.000146870 -0.000111568 3 6 0.000114752 -0.000104353 -0.000319506 4 6 -0.000018460 0.000045694 0.000013619 5 1 -0.000071271 -0.000013930 0.000043818 6 1 -0.000006713 -0.000022639 -0.000024063 7 1 0.000043166 -0.000008316 -0.000055694 8 1 0.000015188 0.000009343 -0.000005329 9 6 -0.000393473 0.000147424 0.000418597 10 6 -0.000580275 0.000283797 0.000840197 11 1 -0.000055049 0.000036678 0.000064442 12 1 -0.000043729 0.000027955 0.000087921 13 6 -0.000611515 0.000110487 0.000473348 14 6 -0.000917963 0.000212972 0.000796217 15 1 -0.000073488 0.000026390 0.000065320 16 1 -0.000102156 0.000006445 0.000097377 17 16 0.001955128 0.000177360 -0.001474905 18 8 0.001449770 0.000202300 -0.000986440 19 8 0.000055781 -0.000921552 -0.000236237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955128 RMS 0.000501913 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005446263 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.30739 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265909 1.194263 -0.088423 2 6 0 -3.083752 0.255212 -0.602476 3 6 0 -2.754116 -1.158988 -0.481616 4 6 0 -1.623949 -1.554699 0.136506 5 1 0 -2.492931 2.257570 -0.175848 6 1 0 -4.005259 0.513028 -1.120844 7 1 0 -3.455348 -1.873594 -0.911329 8 1 0 -1.366305 -2.609319 0.231195 9 6 0 -0.685541 -0.593640 0.739476 10 6 0 0.429658 -1.033039 1.353401 11 1 0 1.114538 -0.396600 1.895599 12 1 0 0.689777 -2.078839 1.434014 13 6 0 -1.021061 0.847805 0.615536 14 6 0 -0.224520 1.823659 1.087819 15 1 0 0.706462 1.648201 1.608225 16 1 0 -0.440797 2.876057 0.965146 17 16 0 2.079264 -0.143413 -0.707237 18 8 0 1.618682 1.194691 -0.729060 19 8 0 3.232493 -0.764604 -0.175460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.435311 1.457130 0.000000 4 C 2.831872 2.439856 1.347568 0.000000 5 H 1.090781 2.130849 3.440143 3.922511 0.000000 6 H 2.134317 1.088278 2.183943 3.395153 2.494710 7 H 3.391709 2.182954 1.089514 2.133934 4.305078 8 H 3.921566 3.442408 2.130160 1.089757 5.012143 9 C 2.525783 2.876248 2.467730 1.472351 3.497696 10 C 3.782302 4.222450 3.676896 2.443412 4.659209 11 H 4.230203 4.928578 4.604224 3.454695 4.934506 12 H 4.665521 4.882069 4.046747 2.703993 5.614777 13 C 1.471475 2.467674 2.869572 2.522889 2.186350 14 C 2.438638 3.673191 4.214044 3.778452 2.632645 15 H 3.452487 4.603622 4.921722 4.225558 3.713538 16 H 2.696196 4.038747 4.870951 4.660268 2.428096 17 S 4.588338 5.179441 4.944074 4.051842 5.191538 18 O 3.937063 4.797034 4.972163 4.338549 4.282654 19 O 5.837565 6.412279 6.007393 4.930173 6.474104 6 7 8 9 10 6 H 0.000000 7 H 2.458102 0.000000 8 H 4.305942 2.492139 0.000000 9 C 3.963084 3.469189 2.187407 0.000000 10 C 5.308549 4.574801 2.639979 1.346715 0.000000 11 H 6.011545 5.562753 3.717654 2.148425 1.080784 12 H 5.940407 4.767056 2.440421 2.140022 1.080675 13 C 3.468793 3.957662 3.495514 1.485160 2.487288 14 C 4.570550 5.301370 4.657121 2.485401 2.942652 15 H 5.562081 6.005985 4.931435 2.778174 2.707508 16 H 4.758219 5.930250 5.611114 3.485632 4.023613 17 S 6.133792 5.802337 4.339735 3.152750 2.785474 18 O 5.678633 5.932401 4.929780 3.265604 3.273103 19 O 7.410206 6.818987 4.971648 4.027074 3.203960 11 12 13 14 15 11 H 0.000000 12 H 1.795386 0.000000 13 C 2.783503 3.487423 0.000000 14 C 2.715720 4.023093 1.345295 0.000000 15 H 2.104832 3.731146 2.147184 1.080896 0.000000 16 H 3.741002 5.103825 2.138397 1.081373 1.799274 17 S 2.787393 3.203358 3.513440 3.521224 3.233548 18 O 3.110499 4.032090 2.982702 2.663464 2.549650 19 O 2.985037 3.283752 4.617170 4.499547 3.922243 16 17 18 19 16 H 0.000000 17 S 4.273731 0.000000 18 O 3.152583 1.415321 0.000000 19 O 5.296080 1.413720 2.598018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927347 0.6344024 0.5613821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7644306038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104583731434E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000549060 -0.000068797 0.000289960 2 6 -0.000172051 -0.000140647 -0.000092020 3 6 0.000107496 -0.000097815 -0.000287909 4 6 -0.000009634 0.000045848 0.000009261 5 1 -0.000067222 -0.000014098 0.000040589 6 1 -0.000007267 -0.000021697 -0.000020529 7 1 0.000040746 -0.000007375 -0.000049982 8 1 0.000015377 0.000009480 -0.000005476 9 6 -0.000362946 0.000141822 0.000380279 10 6 -0.000521363 0.000273747 0.000746964 11 1 -0.000051294 0.000034516 0.000060196 12 1 -0.000037696 0.000026849 0.000076585 13 6 -0.000573209 0.000104385 0.000436089 14 6 -0.000855139 0.000200202 0.000721782 15 1 -0.000069830 0.000025294 0.000062152 16 1 -0.000094211 0.000006503 0.000086016 17 16 0.001799556 0.000146241 -0.001346486 18 8 0.001375530 0.000195532 -0.000884633 19 8 0.000032216 -0.000859988 -0.000222840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799556 RMS 0.000462763 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005630103 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.57663 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273517 1.193469 -0.084340 2 6 0 -3.086376 0.253133 -0.603787 3 6 0 -2.752634 -1.160430 -0.485580 4 6 0 -1.624061 -1.554150 0.136565 5 1 0 -2.504106 2.256212 -0.169094 6 1 0 -4.007089 0.509279 -1.124422 7 1 0 -3.449764 -1.876027 -0.920227 8 1 0 -1.363720 -2.608217 0.230141 9 6 0 -0.690370 -0.591641 0.744808 10 6 0 0.422419 -1.029166 1.363774 11 1 0 1.106505 -0.390590 1.904298 12 1 0 0.683982 -2.074423 1.446116 13 6 0 -1.028963 0.849416 0.621637 14 6 0 -0.236560 1.826404 1.097902 15 1 0 0.695059 1.652120 1.617521 16 1 0 -0.456475 2.878429 0.979092 17 16 0 2.088406 -0.142500 -0.714327 18 8 0 1.633242 1.196690 -0.738179 19 8 0 3.233205 -0.773923 -0.177593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.435444 1.457230 0.000000 4 C 2.831960 2.439827 1.347500 0.000000 5 H 1.090769 2.130802 3.440257 3.922596 0.000000 6 H 2.134281 1.088294 2.183966 3.395092 2.494671 7 H 3.391764 2.183004 1.089489 2.133918 4.305097 8 H 3.921663 3.442426 2.130123 1.089766 5.012238 9 C 2.525957 2.876316 2.467855 1.472468 3.497873 10 C 3.782223 4.222230 3.676724 2.443303 4.659178 11 H 4.229477 4.927994 4.604033 3.454670 4.933663 12 H 4.665642 4.882133 4.046871 2.704195 5.614909 13 C 1.471629 2.467826 2.869922 2.523205 2.186408 14 C 2.438750 3.673197 4.214169 3.778554 2.632827 15 H 3.452411 4.603327 4.921388 4.225129 3.713702 16 H 2.696595 4.039067 4.871344 4.660565 2.428638 17 S 4.605222 5.191061 4.952189 4.061918 5.209824 18 O 3.961097 4.814889 4.985552 4.352278 4.308607 19 O 5.848360 6.416665 6.006206 4.929551 6.488338 6 7 8 9 10 6 H 0.000000 7 H 2.458046 0.000000 8 H 4.305928 2.492193 0.000000 9 C 3.963164 3.469329 2.187432 0.000000 10 C 5.308340 4.574673 2.639852 1.346420 0.000000 11 H 6.010970 5.562738 3.717887 2.147929 1.080703 12 H 5.940482 4.767263 2.440618 2.139935 1.080628 13 C 3.468955 3.957987 3.495791 1.485416 2.487237 14 C 4.570605 5.301464 4.657184 2.485470 2.942656 15 H 5.561882 6.005626 4.930909 2.777680 2.707030 16 H 4.758624 5.930602 5.611355 3.485826 4.023647 17 S 6.143945 5.806792 4.346142 3.170552 2.807169 18 O 5.695178 5.942363 4.939306 3.285811 3.292224 19 O 7.413835 6.813824 4.966145 4.034661 3.215817 11 12 13 14 15 11 H 0.000000 12 H 1.795480 0.000000 13 C 2.782635 3.487517 0.000000 14 C 2.714620 4.023071 1.345079 0.000000 15 H 2.103376 3.730498 2.146712 1.080876 0.000000 16 H 3.739706 5.103870 2.138320 1.081311 1.799293 17 S 2.807646 3.220597 3.533651 3.544888 3.255702 18 O 3.127235 4.046284 3.009491 2.695161 2.576223 19 O 3.000678 3.290329 4.630343 4.519719 3.943387 16 17 18 19 16 H 0.000000 17 S 4.297686 0.000000 18 O 3.184993 1.414629 0.000000 19 O 5.318960 1.413274 2.599511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822659 0.6309422 0.5593144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3985242588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106791848273E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000516060 -0.000067829 0.000266744 2 6 -0.000166429 -0.000134658 -0.000074743 3 6 0.000099493 -0.000091621 -0.000257792 4 6 -0.000001715 0.000045571 0.000005065 5 1 -0.000063106 -0.000014080 0.000037214 6 1 -0.000007720 -0.000020779 -0.000017395 7 1 0.000038155 -0.000006577 -0.000044577 8 1 0.000015474 0.000009590 -0.000005675 9 6 -0.000333949 0.000135872 0.000344620 10 6 -0.000469827 0.000262687 0.000666218 11 1 -0.000047900 0.000032387 0.000056181 12 1 -0.000032605 0.000025731 0.000066978 13 6 -0.000536266 0.000098709 0.000401133 14 6 -0.000798756 0.000187849 0.000657961 15 1 -0.000066480 0.000024152 0.000059121 16 1 -0.000087281 0.000006343 0.000076615 17 16 0.001658991 0.000120701 -0.001232218 18 8 0.001305373 0.000188074 -0.000795603 19 8 0.000010607 -0.000802122 -0.000209848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658991 RMS 0.000427501 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005846268 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.84588 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281227 1.192626 -0.080282 2 6 0 -3.089121 0.250978 -0.604953 3 6 0 -2.751159 -1.161894 -0.489410 4 6 0 -1.624065 -1.553560 0.136568 5 1 0 -2.515433 2.254770 -0.162421 6 1 0 -4.009112 0.505404 -1.127735 7 1 0 -3.444175 -1.878512 -0.928867 8 1 0 -1.360918 -2.607043 0.228964 9 6 0 -0.695175 -0.589564 0.750032 10 6 0 0.415367 -1.025159 1.373806 11 1 0 1.098388 -0.384519 1.913093 12 1 0 0.678550 -2.069851 1.457590 13 6 0 -1.036964 0.851039 0.627694 14 6 0 -0.248713 1.829209 1.107873 15 1 0 0.683314 1.656198 1.627155 16 1 0 -0.472192 2.880818 0.992601 17 16 0 2.097506 -0.141657 -0.721364 18 8 0 1.648167 1.198795 -0.747062 19 8 0 3.233744 -0.783355 -0.179740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.435567 1.457318 0.000000 4 C 2.832035 2.439795 1.347439 0.000000 5 H 1.090756 2.130760 3.440361 3.922666 0.000000 6 H 2.134249 1.088310 2.183984 3.395032 2.494633 7 H 3.391818 2.183051 1.089465 2.133904 4.305116 8 H 3.921746 3.442439 2.130091 1.089775 5.012317 9 C 2.526101 2.876365 2.467965 1.472570 3.498021 10 C 3.782137 4.222019 3.676568 2.443204 4.659132 11 H 4.228798 4.927438 4.603840 3.454627 4.932881 12 H 4.665735 4.882179 4.046986 2.704383 5.615008 13 C 1.471769 2.467963 2.870241 2.523487 2.186462 14 C 2.438865 3.673214 4.214291 3.778644 2.633015 15 H 3.452353 4.603065 4.921086 4.224735 3.713873 16 H 2.696976 4.039376 4.871711 4.660827 2.429166 17 S 4.622185 5.202769 4.960266 4.071806 5.228239 18 O 3.985570 4.833264 4.999330 4.366206 4.335026 19 O 5.859121 6.421002 6.004852 4.928648 6.502580 6 7 8 9 10 6 H 0.000000 7 H 2.457998 0.000000 8 H 4.305913 2.492246 0.000000 9 C 3.963224 3.469451 2.187453 0.000000 10 C 5.308139 4.574557 2.639736 1.346157 0.000000 11 H 6.010421 5.562700 3.718076 2.147469 1.080634 12 H 5.940540 4.767457 2.440805 2.139861 1.080586 13 C 3.469101 3.958282 3.496035 1.485639 2.487180 14 C 4.570668 5.301555 4.657233 2.485526 2.942642 15 H 5.561709 6.005296 4.930420 2.777232 2.706595 16 H 4.759015 5.930931 5.611559 3.485988 4.023647 17 S 6.154235 5.811191 4.352235 3.188211 2.828410 18 O 5.712312 5.952714 4.948901 3.306171 3.311170 19 O 7.417450 6.808462 4.960222 4.042083 3.227263 11 12 13 14 15 11 H 0.000000 12 H 1.795575 0.000000 13 C 2.781831 3.487594 0.000000 14 C 2.713606 4.023032 1.344890 0.000000 15 H 2.102041 3.729908 2.146289 1.080861 0.000000 16 H 3.738510 5.103875 2.138254 1.081255 1.799318 17 S 2.828000 3.237160 3.553914 3.568637 3.278378 18 O 3.144132 4.060134 3.036579 2.726968 2.603279 19 O 3.016416 3.296200 4.643505 4.539928 3.964969 16 17 18 19 16 H 0.000000 17 S 4.321618 0.000000 18 O 3.217382 1.413994 0.000000 19 O 5.341770 1.412859 2.600928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720435 0.6275066 0.5572295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0361775371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108834493594E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483579 -0.000066431 0.000244014 2 6 -0.000160505 -0.000128849 -0.000059980 3 6 0.000091332 -0.000085802 -0.000229803 4 6 0.000005016 0.000044916 0.000001570 5 1 -0.000059017 -0.000013905 0.000033846 6 1 -0.000008026 -0.000019880 -0.000014694 7 1 0.000035528 -0.000005894 -0.000039594 8 1 0.000015441 0.000009665 -0.000005824 9 6 -0.000306955 0.000129652 0.000312206 10 6 -0.000424780 0.000250997 0.000596418 11 1 -0.000044831 0.000030303 0.000052406 12 1 -0.000028318 0.000024616 0.000058844 13 6 -0.000501027 0.000093324 0.000368850 14 6 -0.000747552 0.000175718 0.000602724 15 1 -0.000063368 0.000022952 0.000056188 16 1 -0.000081128 0.000006024 0.000068735 17 16 0.001532281 0.000100248 -0.001130905 18 8 0.001238759 0.000180160 -0.000717517 19 8 -0.000009268 -0.000747814 -0.000197483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532281 RMS 0.000395724 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006093798 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.11512 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289006 1.191738 -0.076278 2 6 0 -3.091974 0.248752 -0.605984 3 6 0 -2.749703 -1.163379 -0.493090 4 6 0 -1.623968 -1.552933 0.136522 5 1 0 -2.526854 2.253252 -0.155886 6 1 0 -4.011312 0.501412 -1.130798 7 1 0 -3.438612 -1.881043 -0.937213 8 1 0 -1.357913 -2.605804 0.227673 9 6 0 -0.699943 -0.587421 0.755143 10 6 0 0.408485 -1.021037 1.383526 11 1 0 1.090198 -0.378400 1.921975 12 1 0 0.673445 -2.065146 1.468500 13 6 0 -1.045041 0.852669 0.633695 14 6 0 -0.260975 1.832061 1.117757 15 1 0 0.671246 1.660409 1.637116 16 1 0 -0.487960 2.883217 1.005744 17 16 0 2.106562 -0.140871 -0.728359 18 8 0 1.663432 1.200999 -0.755721 19 8 0 3.234098 -0.792882 -0.181893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.435682 1.457397 0.000000 4 C 2.832098 2.439760 1.347384 0.000000 5 H 1.090744 2.130720 3.440455 3.922723 0.000000 6 H 2.134221 1.088324 2.184000 3.394974 2.494597 7 H 3.391870 2.183094 1.089442 2.133893 4.305133 8 H 3.921816 3.442447 2.130063 1.089785 5.012382 9 C 2.526220 2.876397 2.468062 1.472660 3.498142 10 C 3.782044 4.221816 3.676425 2.443112 4.659075 11 H 4.228163 4.926911 4.603647 3.454571 4.932156 12 H 4.665806 4.882211 4.047093 2.704558 5.615078 13 C 1.471896 2.468087 2.870534 2.523740 2.186513 14 C 2.438984 3.673241 4.214410 3.778724 2.633206 15 H 3.452312 4.602835 4.920817 4.224376 3.714049 16 H 2.697339 4.039673 4.872054 4.661061 2.429676 17 S 4.639189 5.214552 4.968317 4.081518 5.246722 18 O 4.010423 4.852121 5.013483 4.380324 4.361827 19 O 5.869800 6.425266 6.003331 4.927461 6.516762 6 7 8 9 10 6 H 0.000000 7 H 2.457957 0.000000 8 H 4.305899 2.492298 0.000000 9 C 3.963268 3.469559 2.187469 0.000000 10 C 5.307946 4.574451 2.639630 1.345921 0.000000 11 H 6.009900 5.562644 3.718230 2.147042 1.080575 12 H 5.940583 4.767638 2.440979 2.139800 1.080549 13 C 3.469234 3.958550 3.496252 1.485833 2.487119 14 C 4.570739 5.301643 4.657270 2.485573 2.942614 15 H 5.561562 6.004996 4.929968 2.776828 2.706197 16 H 4.759392 5.931239 5.611734 3.486124 4.023622 17 S 6.164646 5.815563 4.358036 3.205722 2.849248 18 O 5.729993 5.963453 4.958562 3.326664 3.329972 19 O 7.421023 6.802916 4.953887 4.049313 3.238314 11 12 13 14 15 11 H 0.000000 12 H 1.795670 0.000000 13 C 2.781086 3.487655 0.000000 14 C 2.712669 4.022981 1.344724 0.000000 15 H 2.100811 3.729369 2.145912 1.080849 0.000000 16 H 3.737406 5.103851 2.138196 1.081202 1.799347 17 S 2.848453 3.253128 3.574201 3.592469 3.301547 18 O 3.161195 4.073688 3.063925 2.758895 2.630810 19 O 3.032221 3.301423 4.656614 4.560148 3.986934 16 17 18 19 16 H 0.000000 17 S 4.345546 0.000000 18 O 3.249786 1.413410 0.000000 19 O 5.364504 1.412474 2.602275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620537 0.6240981 0.5551308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6774999236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110727675219E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451991 -0.000064737 0.000222293 2 6 -0.000154073 -0.000123168 -0.000047793 3 6 0.000083442 -0.000080347 -0.000204307 4 6 0.000010412 0.000043929 -0.000000892 5 1 -0.000055030 -0.000013607 0.000030601 6 1 -0.000008158 -0.000018992 -0.000012425 7 1 0.000032967 -0.000005303 -0.000035086 8 1 0.000015255 0.000009698 -0.000005859 9 6 -0.000282212 0.000123210 0.000283285 10 6 -0.000385430 0.000238883 0.000536174 11 1 -0.000042057 0.000028271 0.000048881 12 1 -0.000024720 0.000023508 0.000051962 13 6 -0.000467685 0.000088108 0.000339384 14 6 -0.000700470 0.000163755 0.000554292 15 1 -0.000060430 0.000021697 0.000053311 16 1 -0.000075571 0.000005596 0.000062027 17 16 0.001418118 0.000084290 -0.001041311 18 8 0.001175236 0.000171996 -0.000648621 19 8 -0.000027605 -0.000696788 -0.000185917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418118 RMS 0.000367029 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006375140 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 5.38436 # 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 -2.296826 1.190806 -0.072347 2 6 0 -3.094918 0.246462 -0.606892 3 6 0 -2.748271 -1.164881 -0.496614 4 6 0 -1.623780 -1.552275 0.136438 5 1 0 -2.538321 2.251663 -0.149527 6 1 0 -4.013662 0.497317 -1.133639 7 1 0 -3.433095 -1.883614 -0.945252 8 1 0 -1.354728 -2.604505 0.226289 9 6 0 -0.704672 -0.585223 0.760147 10 6 0 0.401757 -1.016822 1.392971 11 1 0 1.081940 -0.372248 1.930937 12 1 0 0.668632 -2.060330 1.478912 13 6 0 -1.053176 0.854301 0.639635 14 6 0 -0.273337 1.834943 1.127571 15 1 0 0.658882 1.664723 1.647386 16 1 0 -0.503780 2.885614 1.018576 17 16 0 2.115576 -0.140128 -0.735325 18 8 0 1.679013 1.203297 -0.764166 19 8 0 3.234254 -0.802489 -0.184048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.435789 1.457469 0.000000 4 C 2.832150 2.439722 1.347334 0.000000 5 H 1.090732 2.130684 3.440541 3.922768 0.000000 6 H 2.134197 1.088339 2.184014 3.394917 2.494562 7 H 3.391920 2.183134 1.089420 2.133884 4.305150 8 H 3.921877 3.442451 2.130040 1.089794 5.012435 9 C 2.526317 2.876417 2.468147 1.472740 3.498242 10 C 3.781948 4.221620 3.676293 2.443028 4.659008 11 H 4.227570 4.926411 4.603454 3.454506 4.931484 12 H 4.665858 4.882231 4.047192 2.704720 5.615126 13 C 1.472012 2.468200 2.870803 2.523966 2.186562 14 C 2.439104 3.673276 4.214526 3.778795 2.633399 15 H 3.452287 4.602635 4.920578 4.224049 3.714230 16 H 2.697685 4.039959 4.872377 4.661269 2.430168 17 S 4.656202 5.226394 4.976355 4.091077 5.265223 18 O 4.035600 4.871415 5.027991 4.394622 4.388936 19 O 5.880353 6.429426 6.001636 4.925991 6.530824 6 7 8 9 10 6 H 0.000000 7 H 2.457921 0.000000 8 H 4.305884 2.492349 0.000000 9 C 3.963298 3.469653 2.187482 0.000000 10 C 5.307759 4.574353 2.639531 1.345708 0.000000 11 H 6.009404 5.562574 3.718353 2.146647 1.080524 12 H 5.940611 4.767805 2.441143 2.139749 1.080516 13 C 3.469354 3.958795 3.496445 1.486004 2.487056 14 C 4.570815 5.301729 4.657298 2.485610 2.942577 15 H 5.561439 6.004727 4.929549 2.776460 2.705832 16 H 4.759755 5.931529 5.611884 3.486237 4.023578 17 S 6.175156 5.819928 4.363584 3.223095 2.869740 18 O 5.748171 5.974567 4.968293 3.347281 3.348664 19 O 7.424521 6.797191 4.947161 4.056335 3.248995 11 12 13 14 15 11 H 0.000000 12 H 1.795764 0.000000 13 C 2.780396 3.487704 0.000000 14 C 2.711801 4.022921 1.344578 0.000000 15 H 2.099674 3.728873 2.145574 1.080839 0.000000 16 H 3.736385 5.103804 2.138145 1.081153 1.799377 17 S 2.869013 3.268588 3.594494 3.616378 3.325170 18 O 3.178431 4.086994 3.091490 2.790935 2.658791 19 O 3.048069 3.306057 4.669632 4.580348 4.009218 16 17 18 19 16 H 0.000000 17 S 4.369474 0.000000 18 O 3.282216 1.412872 0.000000 19 O 5.387142 1.412115 2.603553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522798 0.6207186 0.5530220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3225806935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112485330309E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421579 -0.000062868 0.000201902 2 6 -0.000147016 -0.000117547 -0.000038076 3 6 0.000076114 -0.000075255 -0.000181428 4 6 0.000014416 0.000042643 -0.000002200 5 1 -0.000051187 -0.000013223 0.000027545 6 1 -0.000008104 -0.000018105 -0.000010574 7 1 0.000030540 -0.000004777 -0.000031062 8 1 0.000014908 0.000009677 -0.000005742 9 6 -0.000259775 0.000116566 0.000257880 10 6 -0.000351100 0.000226482 0.000484276 11 1 -0.000039546 0.000026289 0.000045612 12 1 -0.000021714 0.000022407 0.000046156 13 6 -0.000436284 0.000082986 0.000312672 14 6 -0.000656652 0.000151968 0.000511172 15 1 -0.000057604 0.000020401 0.000050438 16 1 -0.000070467 0.000005105 0.000056214 17 16 0.001315183 0.000072239 -0.000962209 18 8 0.001114427 0.000163745 -0.000587304 19 8 -0.000044561 -0.000648731 -0.000175273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315183 RMS 0.000341030 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006700673 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.65361 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304663 1.189832 -0.068503 2 6 0 -3.097934 0.244114 -0.607698 3 6 0 -2.746868 -1.166401 -0.499981 4 6 0 -1.623515 -1.551592 0.136333 5 1 0 -2.549791 2.250009 -0.143372 6 1 0 -4.016131 0.493129 -1.136296 7 1 0 -3.427633 -1.886218 -0.952985 8 1 0 -1.351393 -2.603155 0.224846 9 6 0 -0.709363 -0.582984 0.765057 10 6 0 0.395161 -1.012535 1.402180 11 1 0 1.073618 -0.366079 1.939983 12 1 0 0.664071 -2.055426 1.488895 13 6 0 -1.061352 0.855927 0.645514 14 6 0 -0.285780 1.837842 1.137322 15 1 0 0.646256 1.669113 1.657934 16 1 0 -0.519636 2.887998 1.031127 17 16 0 2.124552 -0.139412 -0.742279 18 8 0 1.694883 1.205685 -0.772401 19 8 0 3.234200 -0.812158 -0.186203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.435889 1.457533 0.000000 4 C 2.832195 2.439683 1.347290 0.000000 5 H 1.090719 2.130651 3.440620 3.922804 0.000000 6 H 2.134175 1.088353 2.184025 3.394861 2.494529 7 H 3.391969 2.183171 1.089399 2.133877 4.305165 8 H 3.921929 3.442451 2.130020 1.089802 5.012479 9 C 2.526397 2.876425 2.468223 1.472810 3.498324 10 C 3.781849 4.221432 3.676172 2.442950 4.658935 11 H 4.227015 4.925937 4.603265 3.454435 4.930860 12 H 4.665894 4.882239 4.047283 2.704870 5.615156 13 C 1.472119 2.468303 2.871050 2.524171 2.186609 14 C 2.439225 3.673319 4.214639 3.778859 2.633592 15 H 3.452276 4.602463 4.920368 4.223750 3.714413 16 H 2.698013 4.040234 4.872679 4.661455 2.430640 17 S 4.673201 5.238279 4.984390 4.100514 5.283702 18 O 4.061045 4.891098 5.042832 4.409097 4.416282 19 O 5.890740 6.433451 5.999759 4.924244 6.544712 6 7 8 9 10 6 H 0.000000 7 H 2.457890 0.000000 8 H 4.305869 2.492399 0.000000 9 C 3.963317 3.469737 2.187492 0.000000 10 C 5.307578 4.574262 2.639439 1.345516 0.000000 11 H 6.008933 5.562494 3.718452 2.146280 1.080482 12 H 5.940627 4.767960 2.441295 2.139707 1.080487 13 C 3.469465 3.959020 3.496617 1.486153 2.486991 14 C 4.570898 5.301814 4.657316 2.485639 2.942529 15 H 5.561341 6.004485 4.929160 2.776125 2.705494 16 H 4.760105 5.931802 5.612011 3.486331 4.023517 17 S 6.185737 5.824301 4.368931 3.240354 2.889955 18 O 5.766787 5.986037 4.978108 3.368013 3.367281 19 O 7.427904 6.791287 4.940070 4.063140 3.259334 11 12 13 14 15 11 H 0.000000 12 H 1.795857 0.000000 13 C 2.779756 3.487743 0.000000 14 C 2.710995 4.022854 1.344449 0.000000 15 H 2.098618 3.728415 2.145272 1.080832 0.000000 16 H 3.735437 5.103739 2.138099 1.081108 1.799408 17 S 2.889700 3.283634 3.614782 3.640348 3.349200 18 O 3.195846 4.100106 3.119238 2.823064 2.687175 19 O 3.063946 3.310171 4.682524 4.600487 4.031749 16 17 18 19 16 H 0.000000 17 S 4.393393 0.000000 18 O 3.314662 1.412377 0.000000 19 O 5.409651 1.411781 2.604768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427031 0.6173696 0.5509066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9714803394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114119505869E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392488 -0.000060925 0.000182986 2 6 -0.000139338 -0.000111937 -0.000030614 3 6 0.000069495 -0.000070510 -0.000161120 4 6 0.000017077 0.000041091 -0.000002370 5 1 -0.000047518 -0.000012785 0.000024721 6 1 -0.000007875 -0.000017219 -0.000009091 7 1 0.000028293 -0.000004297 -0.000027504 8 1 0.000014412 0.000009593 -0.000005473 9 6 -0.000239611 0.000109750 0.000235836 10 6 -0.000321209 0.000213875 0.000439678 11 1 -0.000037271 0.000024363 0.000042604 12 1 -0.000019221 0.000021303 0.000041266 13 6 -0.000406781 0.000077878 0.000288510 14 6 -0.000615408 0.000140420 0.000472159 15 1 -0.000054840 0.000019082 0.000047537 16 1 -0.000065716 0.000004582 0.000051085 17 16 0.001222256 0.000063473 -0.000892390 18 8 0.001056025 0.000155592 -0.000532163 19 8 -0.000060284 -0.000603330 -0.000165657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222256 RMS 0.000317379 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007080987 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.92286 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312493 1.188819 -0.064756 2 6 0 -3.100999 0.241714 -0.608424 3 6 0 -2.745490 -1.167935 -0.503199 4 6 0 -1.623188 -1.550889 0.136227 5 1 0 -2.561232 2.248294 -0.137433 6 1 0 -4.018684 0.488863 -1.138811 7 1 0 -3.422229 -1.888848 -0.960424 8 1 0 -1.347943 -2.601761 0.223381 9 6 0 -0.714022 -0.580717 0.769895 10 6 0 0.388671 -1.008197 1.411199 11 1 0 1.065229 -0.359911 1.949119 12 1 0 0.659717 -2.050457 1.498522 13 6 0 -1.069557 0.857538 0.651333 14 6 0 -0.298285 1.840740 1.147008 15 1 0 0.633408 1.673550 1.668716 16 1 0 -0.535506 2.890357 1.043415 17 16 0 2.133496 -0.138705 -0.749240 18 8 0 1.711016 1.208162 -0.780422 19 8 0 3.233922 -0.821875 -0.188360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.435982 1.457591 0.000000 4 C 2.832231 2.439642 1.347249 0.000000 5 H 1.090707 2.130621 3.440692 3.922832 0.000000 6 H 2.134155 1.088366 2.184035 3.394807 2.494498 7 H 3.392015 2.183206 1.089378 2.133871 4.305180 8 H 3.921974 3.442449 2.130003 1.089811 5.012514 9 C 2.526462 2.876423 2.468290 1.472872 3.498390 10 C 3.781747 4.221250 3.676058 2.442877 4.658855 11 H 4.226496 4.925488 4.603080 3.454359 4.930280 12 H 4.665917 4.882239 4.047366 2.705009 5.615170 13 C 1.472216 2.468397 2.871279 2.524355 2.186653 14 C 2.439346 3.673367 4.214751 3.778915 2.633784 15 H 3.452277 4.602315 4.920183 4.223477 3.714597 16 H 2.698325 4.040499 4.872964 4.661621 2.431093 17 S 4.690166 5.250189 4.992430 4.109865 5.302127 18 O 4.086707 4.911118 5.057977 4.423745 4.443806 19 O 5.900923 6.437305 5.997688 4.922229 6.558380 6 7 8 9 10 6 H 0.000000 7 H 2.457863 0.000000 8 H 4.305855 2.492449 0.000000 9 C 3.963326 3.469812 2.187499 0.000000 10 C 5.307403 4.574177 2.639354 1.345341 0.000000 11 H 6.008486 5.562407 3.718530 2.145940 1.080446 12 H 5.940632 4.768104 2.441438 2.139671 1.080462 13 C 3.469566 3.959225 3.496770 1.486284 2.486925 14 C 4.570985 5.301898 4.657326 2.485660 2.942474 15 H 5.561263 6.004269 4.928796 2.775818 2.705177 16 H 4.760442 5.932060 5.612119 3.486407 4.023443 17 S 6.196364 5.828695 4.374135 3.257530 2.909969 18 O 5.785784 5.997839 4.988022 3.388861 3.385859 19 O 7.431130 6.785194 4.932648 4.069726 3.269366 11 12 13 14 15 11 H 0.000000 12 H 1.795946 0.000000 13 C 2.779162 3.487773 0.000000 14 C 2.710244 4.022779 1.344336 0.000000 15 H 2.097632 3.727987 2.145001 1.080825 0.000000 16 H 3.734554 5.103658 2.138057 1.081065 1.799438 17 S 2.910544 3.298371 3.635059 3.664358 3.373580 18 O 3.213454 4.113078 3.147133 2.855247 2.715898 19 O 3.079847 3.313837 4.695258 4.620522 4.054449 16 17 18 19 16 H 0.000000 17 S 4.417285 0.000000 18 O 3.347092 1.411918 0.000000 19 O 5.431991 1.411469 2.605923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333034 0.6140521 0.5487880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6242262490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115640595291E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364799 -0.000058968 0.000165561 2 6 -0.000131121 -0.000106340 -0.000025085 3 6 0.000063626 -0.000066082 -0.000143235 4 6 0.000018520 0.000039291 -0.000001514 5 1 -0.000044032 -0.000012319 0.000022137 6 1 -0.000007492 -0.000016330 -0.000007931 7 1 0.000026239 -0.000003846 -0.000024373 8 1 0.000013787 0.000009441 -0.000005061 9 6 -0.000221578 0.000102778 0.000216861 10 6 -0.000295282 0.000201128 0.000401483 11 1 -0.000035214 0.000022495 0.000039870 12 1 -0.000017175 0.000020189 0.000037170 13 6 -0.000379080 0.000072754 0.000266625 14 6 -0.000576213 0.000129176 0.000436286 15 1 -0.000052102 0.000017761 0.000044597 16 1 -0.000061234 0.000004056 0.000046475 17 16 0.001138208 0.000057518 -0.000830730 18 8 0.000999810 0.000147642 -0.000482010 19 8 -0.000074868 -0.000560343 -0.000157126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138208 RMS 0.000295774 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007534999 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.19210 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320299 1.187766 -0.061111 2 6 0 -3.104090 0.239269 -0.609093 3 6 0 -2.744137 -1.169484 -0.506275 4 6 0 -1.622818 -1.550175 0.136143 5 1 0 -2.572614 2.246523 -0.131717 6 1 0 -4.021285 0.484531 -1.141228 7 1 0 -3.416881 -1.891499 -0.967589 8 1 0 -1.344414 -2.600336 0.221936 9 6 0 -0.718658 -0.578436 0.774683 10 6 0 0.382260 -1.003832 1.420076 11 1 0 1.056765 -0.353765 1.958365 12 1 0 0.655524 -2.045449 1.507870 13 6 0 -1.077778 0.859128 0.657098 14 6 0 -0.310826 1.843624 1.156619 15 1 0 0.620383 1.678009 1.679679 16 1 0 -0.551361 2.892680 1.055439 17 16 0 2.142416 -0.137992 -0.756230 18 8 0 1.727386 1.210727 -0.788223 19 8 0 3.233408 -0.831627 -0.190522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.436070 1.457643 0.000000 4 C 2.832262 2.439601 1.347213 0.000000 5 H 1.090695 2.130592 3.440759 3.922854 0.000000 6 H 2.134138 1.088379 2.184042 3.394753 2.494469 7 H 3.392060 2.183239 1.089358 2.133867 4.305194 8 H 3.922013 3.442445 2.129989 1.089820 5.012543 9 C 2.526514 2.876415 2.468350 1.472927 3.498444 10 C 3.781645 4.221074 3.675952 2.442808 4.658771 11 H 4.226010 4.925063 4.602901 3.454281 4.929740 12 H 4.665930 4.882229 4.047442 2.705138 5.615171 13 C 1.472306 2.468483 2.871490 2.524520 2.186694 14 C 2.439466 3.673420 4.214859 3.778963 2.633975 15 H 3.452289 4.602190 4.920021 4.223224 3.714781 16 H 2.698622 4.040753 4.873233 4.661769 2.431528 17 S 4.707085 5.262110 5.000486 4.119172 5.320474 18 O 4.112538 4.931427 5.073402 4.438569 4.471451 19 O 5.910868 6.440956 5.995406 4.919955 6.571786 6 7 8 9 10 6 H 0.000000 7 H 2.457840 0.000000 8 H 4.305841 2.492497 0.000000 9 C 3.963327 3.469878 2.187505 0.000000 10 C 5.307232 4.574098 2.639274 1.345182 0.000000 11 H 6.008062 5.562315 3.718592 2.145625 1.080416 12 H 5.940628 4.768237 2.441572 2.139642 1.080439 13 C 3.469659 3.959414 3.496905 1.486399 2.486858 14 C 4.571076 5.301979 4.657329 2.485674 2.942411 15 H 5.561204 6.004075 4.928455 2.775535 2.704878 16 H 4.760767 5.932304 5.612208 3.486468 4.023358 17 S 6.207010 5.833117 4.379261 3.274665 2.929870 18 O 5.805100 6.009947 4.998056 3.409825 3.404441 19 O 7.434157 6.778902 4.924927 4.076096 3.279136 11 12 13 14 15 11 H 0.000000 12 H 1.796033 0.000000 13 C 2.778610 3.487795 0.000000 14 C 2.709542 4.022698 1.344235 0.000000 15 H 2.096711 3.727585 2.144758 1.080819 0.000000 16 H 3.733731 5.103566 2.138019 1.081024 1.799468 17 S 2.931590 3.312913 3.655324 3.688386 3.398249 18 O 3.231271 4.125968 3.175140 2.887434 2.744877 19 O 3.095779 3.317136 4.707806 4.640405 4.077233 16 17 18 19 16 H 0.000000 17 S 4.441120 0.000000 18 O 3.379459 1.411494 0.000000 19 O 5.454114 1.411177 2.607022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240597 0.6107668 0.5466690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2808121148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117057606053E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338538 -0.000057057 0.000149595 2 6 -0.000122501 -0.000100752 -0.000021158 3 6 0.000058471 -0.000061965 -0.000127534 4 6 0.000018915 0.000037275 0.000000178 5 1 -0.000040738 -0.000011838 0.000019791 6 1 -0.000006984 -0.000015442 -0.000007035 7 1 0.000024383 -0.000003413 -0.000021631 8 1 0.000013057 0.000009221 -0.000004537 9 6 -0.000205506 0.000095665 0.000200648 10 6 -0.000272915 0.000188305 0.000368931 11 1 -0.000033359 0.000020679 0.000037398 12 1 -0.000015526 0.000019065 0.000033764 13 6 -0.000353063 0.000067582 0.000246672 14 6 -0.000538674 0.000118321 0.000402819 15 1 -0.000049360 0.000016452 0.000041617 16 1 -0.000056969 0.000003551 0.000042265 17 16 0.001062130 0.000053867 -0.000776157 18 8 0.000945625 0.000140036 -0.000435891 19 8 -0.000088446 -0.000519553 -0.000149736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062130 RMS 0.000275961 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008067481 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.46135 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328063 1.186674 -0.057570 2 6 0 -3.107188 0.236784 -0.609728 3 6 0 -2.742804 -1.171046 -0.509220 4 6 0 -1.622422 -1.549458 0.136102 5 1 0 -2.583914 2.244698 -0.126225 6 1 0 -4.023901 0.480146 -1.143588 7 1 0 -3.411585 -1.894165 -0.974505 8 1 0 -1.340840 -2.598889 0.220551 9 6 0 -0.723285 -0.576156 0.779449 10 6 0 0.375892 -0.999461 1.428868 11 1 0 1.048209 -0.347661 1.967747 12 1 0 0.651436 -2.040426 1.517024 13 6 0 -1.086003 0.860686 0.662810 14 6 0 -0.323373 1.846479 1.166135 15 1 0 0.607231 1.682464 1.690763 16 1 0 -0.567162 2.894957 1.067185 17 16 0 2.151322 -0.137252 -0.763272 18 8 0 1.743969 1.213382 -0.795789 19 8 0 3.232645 -0.841402 -0.192696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.436153 1.457691 0.000000 4 C 2.832288 2.439559 1.347179 0.000000 5 H 1.090683 2.130566 3.440820 3.922869 0.000000 6 H 2.134123 1.088391 2.184049 3.394702 2.494441 7 H 3.392103 2.183269 1.089339 2.133864 4.305208 8 H 3.922046 3.442439 2.129977 1.089828 5.012566 9 C 2.526555 2.876400 2.468404 1.472976 3.498486 10 C 3.781542 4.220903 3.675853 2.442744 4.658684 11 H 4.225554 4.924660 4.602728 3.454202 4.929236 12 H 4.665933 4.882213 4.047511 2.705258 5.615162 13 C 1.472389 2.468561 2.871685 2.524670 2.186734 14 C 2.439586 3.673477 4.214963 3.779005 2.634163 15 H 3.452308 4.602082 4.919876 4.222990 3.714964 16 H 2.698903 4.040997 4.873485 4.661900 2.431944 17 S 4.723948 5.274031 5.008566 4.128479 5.338724 18 O 4.138493 4.951977 5.089081 4.453570 4.499166 19 O 5.920543 6.444368 5.992899 4.917431 6.584891 6 7 8 9 10 6 H 0.000000 7 H 2.457819 0.000000 8 H 4.305827 2.492544 0.000000 9 C 3.963321 3.469937 2.187508 0.000000 10 C 5.307066 4.574023 2.639199 1.345036 0.000000 11 H 6.007659 5.562220 3.718639 2.145333 1.080391 12 H 5.940615 4.768359 2.441697 2.139617 1.080418 13 C 3.469745 3.959588 3.497026 1.486500 2.486791 14 C 4.571170 5.302057 4.657323 2.485682 2.942341 15 H 5.561160 6.003900 4.928132 2.775271 2.704594 16 H 4.761079 5.932532 5.612282 3.486515 4.023264 17 S 6.217652 5.837576 4.384377 3.291806 2.949752 18 O 5.824682 6.022335 5.008233 3.430912 3.423069 19 O 7.436945 6.772395 4.916941 4.082255 3.288691 11 12 13 14 15 11 H 0.000000 12 H 1.796117 0.000000 13 C 2.778097 3.487811 0.000000 14 C 2.708887 4.022611 1.344146 0.000000 15 H 2.095851 3.727204 2.144540 1.080814 0.000000 16 H 3.732962 5.103463 2.137984 1.080986 1.799496 17 S 2.952896 3.327383 3.675577 3.712400 3.423138 18 O 3.249318 4.138840 3.203225 2.919565 2.774014 19 O 3.111761 3.320157 4.720140 4.660085 4.100014 16 17 18 19 16 H 0.000000 17 S 4.464865 0.000000 18 O 3.411699 1.411100 0.000000 19 O 5.475967 1.410902 2.608067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149510 0.6075139 0.5445523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412035434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118378436729E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313694 -0.000055218 0.000134989 2 6 -0.000113660 -0.000095214 -0.000018474 3 6 0.000053954 -0.000058145 -0.000113762 4 6 0.000018448 0.000035072 0.000002485 5 1 -0.000037633 -0.000011357 0.000017671 6 1 -0.000006386 -0.000014558 -0.000006347 7 1 0.000022713 -0.000002994 -0.000019228 8 1 0.000012250 0.000008935 -0.000003931 9 6 -0.000191199 0.000088423 0.000186848 10 6 -0.000253762 0.000175470 0.000341333 11 1 -0.000031710 0.000018921 0.000035204 12 1 -0.000014224 0.000017927 0.000030956 13 6 -0.000328606 0.000062372 0.000228350 14 6 -0.000502528 0.000107929 0.000371227 15 1 -0.000046603 0.000015171 0.000038614 16 1 -0.000052883 0.000003085 0.000038368 17 16 0.000993191 0.000052117 -0.000727723 18 8 0.000893422 0.000132872 -0.000393077 19 8 -0.000101090 -0.000480809 -0.000143501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993191 RMS 0.000257737 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008691048 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.73060 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335770 1.185542 -0.054136 2 6 0 -3.110271 0.234263 -0.610348 3 6 0 -2.741487 -1.172621 -0.512046 4 6 0 -1.622017 -1.548746 0.136126 5 1 0 -2.595109 2.242822 -0.120954 6 1 0 -4.026499 0.475719 -1.145928 7 1 0 -3.406332 -1.896841 -0.981199 8 1 0 -1.337258 -2.597433 0.219264 9 6 0 -0.727914 -0.573891 0.784221 10 6 0 0.369533 -0.995109 1.437634 11 1 0 1.039540 -0.341622 1.977302 12 1 0 0.647396 -2.035415 1.526070 13 6 0 -1.094221 0.862203 0.668472 14 6 0 -0.335893 1.849292 1.175530 15 1 0 0.594007 1.686896 1.701898 16 1 0 -0.582865 2.897178 1.078625 17 16 0 2.160224 -0.136466 -0.770391 18 8 0 1.760742 1.216130 -0.803100 19 8 0 3.231620 -0.851188 -0.194892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.436231 1.457734 0.000000 4 C 2.832309 2.439518 1.347149 0.000000 5 H 1.090671 2.130542 3.440877 3.922880 0.000000 6 H 2.134110 1.088403 2.184053 3.394651 2.494415 7 H 3.392144 2.183297 1.089321 2.133862 4.305220 8 H 3.922075 3.442431 2.129967 1.089836 5.012585 9 C 2.526588 2.876380 2.468453 1.473020 3.498519 10 C 3.781438 4.220737 3.675759 2.442684 4.658594 11 H 4.225126 4.924278 4.602562 3.454123 4.928763 12 H 4.665928 4.882190 4.047574 2.705369 5.615143 13 C 1.472465 2.468632 2.871866 2.524804 2.186771 14 C 2.439703 3.673535 4.215063 3.779040 2.634349 15 H 3.452333 4.601989 4.919746 4.222769 3.715145 16 H 2.699170 4.041229 4.873720 4.662015 2.432344 17 S 4.740748 5.285941 5.016685 4.137832 5.356862 18 O 4.164528 4.972725 5.104989 4.468752 4.526904 19 O 5.929917 6.447510 5.990151 4.914667 6.597661 6 7 8 9 10 6 H 0.000000 7 H 2.457801 0.000000 8 H 4.305813 2.492591 0.000000 9 C 3.963309 3.469990 2.187509 0.000000 10 C 5.306903 4.573951 2.639129 1.344902 0.000000 11 H 6.007276 5.562124 3.718676 2.145061 1.080369 12 H 5.940594 4.768471 2.441814 2.139595 1.080400 13 C 3.469823 3.959747 3.497132 1.486588 2.486724 14 C 4.571263 5.302131 4.657310 2.485683 2.942268 15 H 5.561128 6.003740 4.927825 2.775025 2.704325 16 H 4.761378 5.932745 5.612340 3.486551 4.023164 17 S 6.228269 5.842081 4.389551 3.309003 2.969717 18 O 5.844476 6.034979 5.018575 3.452126 3.441792 19 O 7.439452 6.765654 4.908721 4.088211 3.298090 11 12 13 14 15 11 H 0.000000 12 H 1.796197 0.000000 13 C 2.777620 3.487821 0.000000 14 C 2.708276 4.022522 1.344067 0.000000 15 H 2.095049 3.726843 2.144342 1.080810 0.000000 16 H 3.732244 5.103354 2.137951 1.080949 1.799522 17 S 2.974532 3.341914 3.695819 3.736367 3.448173 18 O 3.267622 4.151760 3.231347 2.951567 2.803195 19 O 3.127826 3.322998 4.732231 4.679508 4.122703 16 17 18 19 16 H 0.000000 17 S 4.488474 0.000000 18 O 3.443734 1.410734 0.000000 19 O 5.497490 1.410644 2.609062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059567 0.6042936 0.5424402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6053436474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610143439E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290257 -0.000053471 0.000121654 2 6 -0.000104777 -0.000089763 -0.000016735 3 6 0.000049986 -0.000054616 -0.000101685 4 6 0.000017299 0.000032706 0.000005223 5 1 -0.000034712 -0.000010883 0.000015761 6 1 -0.000005733 -0.000013686 -0.000005817 7 1 0.000021211 -0.000002587 -0.000017115 8 1 0.000011394 0.000008594 -0.000003272 9 6 -0.000178455 0.000081099 0.000175118 10 6 -0.000237538 0.000162690 0.000318105 11 1 -0.000030250 0.000017220 0.000033268 12 1 -0.000013232 0.000016771 0.000028673 13 6 -0.000305609 0.000057118 0.000211401 14 6 -0.000467606 0.000098070 0.000341127 15 1 -0.000043823 0.000013937 0.000035607 16 1 -0.000048957 0.000002670 0.000034727 17 16 0.000930734 0.000051936 -0.000684552 18 8 0.000843215 0.000126210 -0.000353059 19 8 -0.000112892 -0.000444014 -0.000138429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930734 RMS 0.000240949 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009413922 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.99985 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343405 1.184369 -0.050808 2 6 0 -3.113324 0.231711 -0.610971 3 6 0 -2.740183 -1.174210 -0.514763 4 6 0 -1.621620 -1.548050 0.136233 5 1 0 -2.606180 2.240896 -0.115902 6 1 0 -4.029054 0.471260 -1.148278 7 1 0 -3.401118 -1.899522 -0.987696 8 1 0 -1.333699 -2.595981 0.218106 9 6 0 -0.732562 -0.571658 0.789026 10 6 0 0.363140 -0.990802 1.446435 11 1 0 1.030729 -0.335674 1.987074 12 1 0 0.643341 -2.030444 1.535100 13 6 0 -1.102420 0.863670 0.674081 14 6 0 -0.348347 1.852051 1.184770 15 1 0 0.580768 1.691282 1.713009 16 1 0 -0.598421 2.899336 1.089723 17 16 0 2.169134 -0.135612 -0.777611 18 8 0 1.777685 1.218980 -0.810130 19 8 0 3.230318 -0.860977 -0.197123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.436305 1.457774 0.000000 4 C 2.832326 2.439476 1.347121 0.000000 5 H 1.090659 2.130520 3.440930 3.922887 0.000000 6 H 2.134098 1.088414 2.184057 3.394602 2.494390 7 H 3.392183 2.183324 1.089302 2.133861 4.305231 8 H 3.922100 3.442423 2.129959 1.089844 5.012599 9 C 2.526613 2.876356 2.468497 1.473060 3.498543 10 C 3.781335 4.220576 3.675669 2.442627 4.658501 11 H 4.224722 4.923915 4.602402 3.454045 4.928319 12 H 4.665917 4.882161 4.047629 2.705472 5.615117 13 C 1.472534 2.468697 2.872033 2.524924 2.186806 14 C 2.439817 3.673593 4.215157 3.779066 2.634531 15 H 3.452362 4.601907 4.919627 4.222560 3.715324 16 H 2.699424 4.041450 4.873940 4.662115 2.432728 17 S 4.757479 5.297836 5.024855 4.147277 5.374875 18 O 4.190603 4.993629 5.121106 4.484119 4.554617 19 O 5.938960 6.450351 5.987144 4.911669 6.610062 6 7 8 9 10 6 H 0.000000 7 H 2.457784 0.000000 8 H 4.305800 2.492636 0.000000 9 C 3.963293 3.470038 2.187510 0.000000 10 C 5.306744 4.573883 2.639063 1.344779 0.000000 11 H 6.006911 5.562028 3.718704 2.144808 1.080352 12 H 5.940565 4.768573 2.441923 2.139577 1.080384 13 C 3.469894 3.959892 3.497225 1.486665 2.486657 14 C 4.571356 5.302200 4.657290 2.485679 2.942193 15 H 5.561104 6.003591 4.927529 2.774793 2.704071 16 H 4.761663 5.932943 5.612384 3.486576 4.023061 17 S 6.238848 5.846643 4.394850 3.326308 2.989874 18 O 5.864439 6.047858 5.029105 3.473474 3.460659 19 O 7.441642 6.758663 4.900296 4.093973 3.307393 11 12 13 14 15 11 H 0.000000 12 H 1.796273 0.000000 13 C 2.777175 3.487826 0.000000 14 C 2.707708 4.022430 1.343996 0.000000 15 H 2.094308 3.726501 2.144163 1.080805 0.000000 16 H 3.731575 5.103240 2.137921 1.080914 1.799546 17 S 2.996577 3.356644 3.716052 3.760247 3.473274 18 O 3.286220 4.164804 3.259467 2.983356 2.832297 19 O 3.144019 3.325763 4.744051 4.698616 4.145207 16 17 18 19 16 H 0.000000 17 S 4.511896 0.000000 18 O 3.475474 1.410393 0.000000 19 O 5.518620 1.410401 2.610008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970573 0.6011060 0.5403346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2731651281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120759178365E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268204 -0.000051825 0.000109483 2 6 -0.000096036 -0.000084458 -0.000015648 3 6 0.000046472 -0.000051373 -0.000091065 4 6 0.000015632 0.000030213 0.000008206 5 1 -0.000031971 -0.000010419 0.000014041 6 1 -0.000005053 -0.000012833 -0.000005402 7 1 0.000019863 -0.000002194 -0.000015257 8 1 0.000010517 0.000008205 -0.000002596 9 6 -0.000167089 0.000073717 0.000165168 10 6 -0.000223976 0.000150047 0.000298706 11 1 -0.000028985 0.000015578 0.000031587 12 1 -0.000012514 0.000015601 0.000026847 13 6 -0.000283982 0.000051847 0.000195588 14 6 -0.000433829 0.000088800 0.000312312 15 1 -0.000041032 0.000012759 0.000032631 16 1 -0.000045174 0.000002317 0.000031293 17 16 0.000874205 0.000053007 -0.000645889 18 8 0.000795091 0.000120096 -0.000315503 19 8 -0.000123936 -0.000409085 -0.000134501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874205 RMS 0.000225479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010248571 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.26909 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350955 1.183154 -0.047589 2 6 0 -3.116331 0.229131 -0.611610 3 6 0 -2.738890 -1.175813 -0.517380 4 6 0 -1.621248 -1.547379 0.136439 5 1 0 -2.617108 2.238921 -0.111063 6 1 0 -4.031543 0.466781 -1.150660 7 1 0 -3.395938 -1.902204 -0.994018 8 1 0 -1.330194 -2.594546 0.217107 9 6 0 -0.737242 -0.569473 0.793892 10 6 0 0.356670 -0.986567 1.455337 11 1 0 1.021740 -0.329843 1.997117 12 1 0 0.639203 -2.025543 1.544208 13 6 0 -1.110584 0.865077 0.679633 14 6 0 -0.360695 1.854745 1.193815 15 1 0 0.567576 1.695605 1.724018 16 1 0 -0.613775 2.901422 1.100429 17 16 0 2.178065 -0.134670 -0.784952 18 8 0 1.794774 1.221937 -0.816852 19 8 0 3.228726 -0.870759 -0.199403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.436375 1.457810 0.000000 4 C 2.832340 2.439435 1.347095 0.000000 5 H 1.090647 2.130499 3.440979 3.922890 0.000000 6 H 2.134088 1.088424 2.184059 3.394553 2.494367 7 H 3.392219 2.183348 1.089284 2.133860 4.305242 8 H 3.922122 3.442414 2.129953 1.089852 5.012609 9 C 2.526631 2.876329 2.468537 1.473095 3.498559 10 C 3.781232 4.220418 3.675584 2.442573 4.658405 11 H 4.224341 4.923569 4.602249 3.453969 4.927899 12 H 4.665898 4.882125 4.047678 2.705567 5.615082 13 C 1.472599 2.468756 2.872186 2.525031 2.186838 14 C 2.439929 3.673650 4.215243 3.779085 2.634710 15 H 3.452394 4.601834 4.919515 4.222358 3.715498 16 H 2.699664 4.041658 4.874142 4.662200 2.433098 17 S 4.774138 5.309711 5.033093 4.156860 5.392749 18 O 4.216675 5.014653 5.137412 4.499676 4.582259 19 O 5.947642 6.452861 5.983862 4.908446 6.622060 6 7 8 9 10 6 H 0.000000 7 H 2.457768 0.000000 8 H 4.305787 2.492681 0.000000 9 C 3.963272 3.470080 2.187508 0.000000 10 C 5.306587 4.573817 2.639001 1.344664 0.000000 11 H 6.006561 5.561932 3.718724 2.144572 1.080337 12 H 5.940528 4.768665 2.442025 2.139560 1.080368 13 C 3.469959 3.960025 3.497307 1.486733 2.486591 14 C 4.571447 5.302261 4.657261 2.485671 2.942118 15 H 5.561086 6.003449 4.927242 2.774575 2.703834 16 H 4.761934 5.933124 5.612413 3.486592 4.022956 17 S 6.249378 5.851273 4.400340 3.343773 3.010333 18 O 5.884527 6.060952 5.039845 3.494961 3.479723 19 O 7.443481 6.751404 4.891694 4.099550 3.316667 11 12 13 14 15 11 H 0.000000 12 H 1.796346 0.000000 13 C 2.776761 3.487826 0.000000 14 C 2.707184 4.022339 1.343934 0.000000 15 H 2.093631 3.726179 2.144000 1.080800 0.000000 16 H 3.730956 5.103125 2.137893 1.080880 1.799568 17 S 3.019120 3.371718 3.736270 3.783992 3.498358 18 O 3.305151 4.178047 3.287541 3.014842 2.861188 19 O 3.160391 3.328563 4.755569 4.717348 4.167432 16 17 18 19 16 H 0.000000 17 S 4.535072 0.000000 18 O 3.506814 1.410075 0.000000 19 O 5.539288 1.410171 2.610907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882348 0.5979511 0.5382373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9446021723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121831588081E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247515 -0.000050278 0.000098398 2 6 -0.000087586 -0.000079354 -0.000015009 3 6 0.000043332 -0.000048413 -0.000081704 4 6 0.000013600 0.000027626 0.000011285 5 1 -0.000029408 -0.000009964 0.000012496 6 1 -0.000004376 -0.000012006 -0.000005064 7 1 0.000018650 -0.000001817 -0.000013617 8 1 0.000009635 0.000007777 -0.000001925 9 6 -0.000156928 0.000066320 0.000156744 10 6 -0.000212835 0.000137633 0.000282643 11 1 -0.000027908 0.000013996 0.000030140 12 1 -0.000012036 0.000014418 0.000025415 13 6 -0.000263673 0.000046587 0.000180767 14 6 -0.000401185 0.000080159 0.000284649 15 1 -0.000038243 0.000011647 0.000029716 16 1 -0.000041534 0.000002032 0.000028046 17 16 0.000823121 0.000055069 -0.000611055 18 8 0.000749188 0.000114544 -0.000280236 19 8 -0.000134299 -0.000375976 -0.000131688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823121 RMS 0.000211247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011204331 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 7.53834 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358406 1.181894 -0.044479 2 6 0 -3.119279 0.226527 -0.612274 3 6 0 -2.737607 -1.177432 -0.519904 4 6 0 -1.620915 -1.546745 0.136760 5 1 0 -2.627873 2.236898 -0.106437 6 1 0 -4.033948 0.462291 -1.153091 7 1 0 -3.390786 -1.904884 -1.000188 8 1 0 -1.326770 -2.593144 0.216288 9 6 0 -0.741970 -0.567354 0.798842 10 6 0 0.350079 -0.982430 1.464407 11 1 0 1.012534 -0.324160 2.007486 12 1 0 0.634914 -2.020746 1.553490 13 6 0 -1.118698 0.866415 0.685122 14 6 0 -0.372892 1.857362 1.202619 15 1 0 0.554495 1.699848 1.734842 16 1 0 -0.628862 2.903430 1.110687 17 16 0 2.187027 -0.133617 -0.792435 18 8 0 1.811991 1.225012 -0.823234 19 8 0 3.226829 -0.880524 -0.201749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.436441 1.457843 0.000000 4 C 2.832352 2.439394 1.347071 0.000000 5 H 1.090634 2.130480 3.441024 3.922890 0.000000 6 H 2.134078 1.088434 2.184060 3.394506 2.494346 7 H 3.392254 2.183370 1.089267 2.133860 4.305251 8 H 3.922140 3.442404 2.129948 1.089860 5.012616 9 C 2.526643 2.876298 2.468573 1.473127 3.498569 10 C 3.781128 4.220263 3.675503 2.442522 4.658306 11 H 4.223979 4.923238 4.602101 3.453894 4.927499 12 H 4.665873 4.882083 4.047720 2.705654 5.615039 13 C 1.472658 2.468809 2.872327 2.525127 2.186869 14 C 2.440036 3.673704 4.215322 3.779095 2.634884 15 H 3.452427 4.601765 4.919406 4.222161 3.715669 16 H 2.699892 4.041854 4.874327 4.662270 2.433454 17 S 4.790717 5.321565 5.041413 4.166624 5.410471 18 O 4.242703 5.035762 5.153891 4.515426 4.609783 19 O 5.955934 6.455012 5.980290 4.905003 6.633621 6 7 8 9 10 6 H 0.000000 7 H 2.457754 0.000000 8 H 4.305775 2.492725 0.000000 9 C 3.963247 3.470118 2.187506 0.000000 10 C 5.306430 4.573753 2.638943 1.344558 0.000000 11 H 6.006225 5.561836 3.718739 2.144353 1.080325 12 H 5.940482 4.768748 2.442120 2.139544 1.080354 13 C 3.470018 3.960145 3.497376 1.486791 2.486527 14 C 4.571534 5.302314 4.657223 2.485659 2.942046 15 H 5.561071 6.003310 4.926961 2.774369 2.703616 16 H 4.762190 5.933287 5.612428 3.486600 4.022854 17 S 6.259849 5.855984 4.406083 3.361445 3.031204 18 O 5.904706 6.074245 5.050816 3.516592 3.499041 19 O 7.444937 6.743860 4.882938 4.104951 3.325981 11 12 13 14 15 11 H 0.000000 12 H 1.796416 0.000000 13 C 2.776376 3.487823 0.000000 14 C 2.706705 4.022251 1.343877 0.000000 15 H 2.093023 3.725879 2.143852 1.080795 0.000000 16 H 3.730385 5.103010 2.137867 1.080848 1.799587 17 S 3.042252 3.387282 3.756469 3.807548 3.523335 18 O 3.324461 4.191572 3.315519 3.045925 2.889727 19 O 3.177005 3.331515 4.766753 4.735637 4.189281 16 17 18 19 16 H 0.000000 17 S 4.557934 0.000000 18 O 3.537641 1.409778 0.000000 19 O 5.559420 1.409953 2.611760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794735 0.5948293 0.5361501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6196045874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122833162104E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228179 -0.000048830 0.000088310 2 6 -0.000079551 -0.000074492 -0.000014639 3 6 0.000040500 -0.000045744 -0.000073417 4 6 0.000011319 0.000024977 0.000014323 5 1 -0.000027016 -0.000009522 0.000011114 6 1 -0.000003726 -0.000011212 -0.000004773 7 1 0.000017556 -0.000001458 -0.000012168 8 1 0.000008772 0.000007323 -0.000001281 9 6 -0.000147808 0.000058961 0.000149641 10 6 -0.000203892 0.000125533 0.000269453 11 1 -0.000027012 0.000012477 0.000028899 12 1 -0.000011770 0.000013234 0.000024326 13 6 -0.000244624 0.000041372 0.000166813 14 6 -0.000369722 0.000072176 0.000258125 15 1 -0.000035478 0.000010608 0.000026896 16 1 -0.000038041 0.000001817 0.000024971 17 16 0.000777041 0.000057892 -0.000579456 18 8 0.000705672 0.000109541 -0.000247199 19 8 -0.000144041 -0.000344654 -0.000129937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777041 RMS 0.000198189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012293854 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 7.80758 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365742 1.180589 -0.041481 2 6 0 -3.122158 0.223901 -0.612970 3 6 0 -2.736335 -1.179068 -0.522342 4 6 0 -1.620636 -1.546159 0.137206 5 1 0 -2.638454 2.234827 -0.102019 6 1 0 -4.036256 0.457799 -1.155577 7 1 0 -3.385663 -1.907557 -1.006223 8 1 0 -1.323452 -2.591787 0.215668 9 6 0 -0.746759 -0.565317 0.803899 10 6 0 0.343319 -0.978422 1.473706 11 1 0 1.003069 -0.318655 2.018241 12 1 0 0.630400 -2.016083 1.563040 13 6 0 -1.126744 0.867673 0.690536 14 6 0 -0.384888 1.859892 1.211133 15 1 0 0.541590 1.703995 1.745400 16 1 0 -0.643619 2.905356 1.120434 17 16 0 2.196030 -0.132432 -0.800076 18 8 0 1.829314 1.228215 -0.829246 19 8 0 3.224613 -0.890263 -0.204179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.436503 1.457873 0.000000 4 C 2.832360 2.439353 1.347050 0.000000 5 H 1.090622 2.130462 3.441066 3.922887 0.000000 6 H 2.134070 1.088442 2.184060 3.394460 2.494326 7 H 3.392287 2.183390 1.089249 2.133860 4.305259 8 H 3.922156 3.442394 2.129945 1.089868 5.012620 9 C 2.526649 2.876265 2.468606 1.473157 3.498572 10 C 3.781022 4.220110 3.675423 2.442474 4.658203 11 H 4.223633 4.922919 4.601958 3.453822 4.927115 12 H 4.665840 4.882032 4.047754 2.705733 5.614986 13 C 1.472712 2.468855 2.872456 2.525210 2.186898 14 C 2.440139 3.673754 4.215390 3.779097 2.635053 15 H 3.452460 4.601700 4.919299 4.221967 3.715835 16 H 2.700107 4.042035 4.874494 4.662326 2.433797 17 S 4.807208 5.333396 5.049833 4.176609 5.428024 18 O 4.268646 5.056926 5.170527 4.531372 4.637142 19 O 5.963805 6.456778 5.976415 4.901345 6.644711 6 7 8 9 10 6 H 0.000000 7 H 2.457741 0.000000 8 H 4.305763 2.492769 0.000000 9 C 3.963219 3.470153 2.187503 0.000000 10 C 5.306274 4.573691 2.638889 1.344458 0.000000 11 H 6.005897 5.561741 3.718750 2.144147 1.080315 12 H 5.940426 4.768821 2.442209 2.139529 1.080342 13 C 3.470071 3.960253 3.497435 1.486842 2.486465 14 C 4.571616 5.302357 4.657176 2.485644 2.941981 15 H 5.561057 6.003170 4.926683 2.774175 2.703421 16 H 4.762431 5.933431 5.612428 3.486603 4.022757 17 S 6.270259 5.860790 4.412133 3.379369 3.052593 18 O 5.924943 6.087723 5.062034 3.538371 3.518667 19 O 7.445983 6.736016 4.874049 4.110184 3.335405 11 12 13 14 15 11 H 0.000000 12 H 1.796484 0.000000 13 C 2.776018 3.487817 0.000000 14 C 2.706273 4.022167 1.343827 0.000000 15 H 2.092490 3.725604 2.143715 1.080790 0.000000 16 H 3.729864 5.102900 2.137844 1.080816 1.799603 17 S 3.066063 3.403477 3.776634 3.830855 3.548110 18 O 3.344199 4.205460 3.343353 3.076500 2.917774 19 O 3.193923 3.334737 4.777569 4.753415 4.210658 16 17 18 19 16 H 0.000000 17 S 4.580406 0.000000 18 O 3.567836 1.409500 0.000000 19 O 5.578937 1.409746 2.612569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707603 0.5917415 0.5340749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2981532266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123769525512E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210177 -0.000047470 0.000079164 2 6 -0.000072024 -0.000069926 -0.000014416 3 6 0.000037922 -0.000043347 -0.000066069 4 6 0.000008909 0.000022304 0.000017258 5 1 -0.000024796 -0.000009090 0.000009876 6 1 -0.000003116 -0.000010461 -0.000004518 7 1 0.000016571 -0.000001121 -0.000010888 8 1 0.000007937 0.000006852 -0.000000674 9 6 -0.000139598 0.000051693 0.000143660 10 6 -0.000196904 0.000113852 0.000258698 11 1 -0.000026291 0.000011024 0.000027841 12 1 -0.000011680 0.000012055 0.000023514 13 6 -0.000226817 0.000036233 0.000153676 14 6 -0.000339517 0.000064864 0.000232773 15 1 -0.000032756 0.000009648 0.000024191 16 1 -0.000034702 0.000001666 0.000022064 17 16 0.000735537 0.000061282 -0.000550560 18 8 0.000664706 0.000105043 -0.000216407 19 8 -0.000153205 -0.000315101 -0.000129182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735537 RMS 0.000186255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013518707 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.07682 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372949 1.179235 -0.038596 2 6 0 -3.124959 0.221255 -0.613702 3 6 0 -2.735073 -1.180724 -0.524699 4 6 0 -1.620424 -1.545631 0.137788 5 1 0 -2.648833 2.232710 -0.097808 6 1 0 -4.038457 0.453314 -1.158123 7 1 0 -3.380567 -1.910221 -1.012137 8 1 0 -1.320264 -2.590490 0.215259 9 6 0 -0.751622 -0.563380 0.809082 10 6 0 0.336348 -0.974570 1.483296 11 1 0 0.993303 -0.313359 2.029439 12 1 0 0.625594 -2.011590 1.572943 13 6 0 -1.134703 0.868842 0.695863 14 6 0 -0.396632 1.862325 1.219305 15 1 0 0.528930 1.708030 1.755611 16 1 0 -0.657973 2.907194 1.129605 17 16 0 2.205082 -0.131092 -0.807884 18 8 0 1.846723 1.231555 -0.834860 19 8 0 3.222066 -0.899965 -0.206711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.436562 1.457902 0.000000 4 C 2.832366 2.439313 1.347030 0.000000 5 H 1.090610 2.130445 3.441106 3.922881 0.000000 6 H 2.134062 1.088450 2.184059 3.394415 2.494309 7 H 3.392317 2.183409 1.089231 2.133860 4.305266 8 H 3.922169 3.442384 2.129944 1.089875 5.012620 9 C 2.526651 2.876229 2.468636 1.473183 3.498568 10 C 3.780915 4.219957 3.675346 2.442428 4.658094 11 H 4.223299 4.922610 4.601818 3.453752 4.926744 12 H 4.665799 4.881973 4.047780 2.705805 5.614924 13 C 1.472762 2.468896 2.872573 2.525282 2.186925 14 C 2.440237 3.673798 4.215448 3.779088 2.635219 15 H 3.452492 4.601635 4.919190 4.221774 3.715996 16 H 2.700311 4.042203 4.874642 4.662366 2.434131 17 S 4.823600 5.345202 5.058365 4.186849 5.445388 18 O 4.294462 5.078114 5.187306 4.547517 4.664287 19 O 5.971225 6.458135 5.972224 4.897476 6.655296 6 7 8 9 10 6 H 0.000000 7 H 2.457728 0.000000 8 H 4.305751 2.492813 0.000000 9 C 3.963186 3.470183 2.187500 0.000000 10 C 5.306116 4.573629 2.638840 1.344366 0.000000 11 H 6.005577 5.561645 3.718759 2.143956 1.080307 12 H 5.940357 4.768883 2.442293 2.139514 1.080329 13 C 3.470118 3.960349 3.497483 1.486886 2.486404 14 C 4.571692 5.302387 4.657120 2.485628 2.941925 15 H 5.561042 6.003027 4.926406 2.773992 2.703254 16 H 4.762657 5.933554 5.612413 3.486601 4.022668 17 S 6.280603 5.865705 4.418543 3.397580 3.074594 18 O 5.945209 6.101372 5.073518 3.560299 3.538653 19 O 7.446593 6.727860 4.865049 4.115255 3.345006 11 12 13 14 15 11 H 0.000000 12 H 1.796549 0.000000 13 C 2.775686 3.487808 0.000000 14 C 2.705890 4.022092 1.343781 0.000000 15 H 2.092041 3.725357 2.143589 1.080785 0.000000 16 H 3.729394 5.102796 2.137822 1.080785 1.799616 17 S 3.090636 3.420437 3.796746 3.853845 3.572584 18 O 3.364416 4.219794 3.370990 3.106462 2.945190 19 O 3.211208 3.338345 4.787980 4.770612 4.231468 16 17 18 19 16 H 0.000000 17 S 4.602404 0.000000 18 O 3.597275 1.409240 0.000000 19 O 5.597758 1.409550 2.613334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620854 0.5886889 0.5320135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9802736855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124646173350E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193492 -0.000046195 0.000070901 2 6 -0.000065064 -0.000065679 -0.000014259 3 6 0.000035568 -0.000041231 -0.000059529 4 6 0.000006454 0.000019643 0.000020005 5 1 -0.000022744 -0.000008670 0.000008772 6 1 -0.000002559 -0.000009753 -0.000004283 7 1 0.000015679 -0.000000811 -0.000009749 8 1 0.000007143 0.000006372 -0.000000116 9 6 -0.000132133 0.000044577 0.000138654 10 6 -0.000191638 0.000102691 0.000249936 11 1 -0.000025733 0.000009643 0.000026929 12 1 -0.000011741 0.000010895 0.000022933 13 6 -0.000210213 0.000031228 0.000141321 14 6 -0.000310678 0.000058208 0.000208659 15 1 -0.000030102 0.000008765 0.000021629 16 1 -0.000031525 0.000001574 0.000019323 17 16 0.000698172 0.000065059 -0.000523899 18 8 0.000626429 0.000100976 -0.000187906 19 8 -0.000161823 -0.000287292 -0.000129321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698172 RMS 0.000175394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014885186 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.34606 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380011 1.177831 -0.035827 2 6 0 -3.127675 0.218592 -0.614470 3 6 0 -2.733825 -1.182401 -0.526976 4 6 0 -1.620289 -1.545172 0.138512 5 1 0 -2.658986 2.230548 -0.093803 6 1 0 -4.040545 0.448843 -1.160724 7 1 0 -3.375502 -1.912873 -1.017941 8 1 0 -1.317225 -2.589267 0.215070 9 6 0 -0.756569 -0.561560 0.814407 10 6 0 0.329124 -0.970902 1.493228 11 1 0 0.983198 -0.308304 2.041131 12 1 0 0.620429 -2.007299 1.583280 13 6 0 -1.142553 0.869914 0.701090 14 6 0 -0.408072 1.864652 1.227084 15 1 0 0.516581 1.711938 1.765396 16 1 0 -0.671855 2.908941 1.138134 17 16 0 2.214185 -0.129580 -0.815862 18 8 0 1.864196 1.235042 -0.840050 19 8 0 3.219176 -0.909616 -0.209364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346837 0.000000 3 C 2.436618 1.457928 0.000000 4 C 2.832370 2.439274 1.347012 0.000000 5 H 1.090597 2.130430 3.441142 3.922872 0.000000 6 H 2.134054 1.088458 2.184058 3.394370 2.494293 7 H 3.392345 2.183426 1.089213 2.133861 4.305272 8 H 3.922179 3.442374 2.129944 1.089882 5.012618 9 C 2.526647 2.876190 2.468663 1.473207 3.498558 10 C 3.780804 4.219804 3.675270 2.442386 4.657977 11 H 4.222976 4.922307 4.601682 3.453686 4.926380 12 H 4.665749 4.881903 4.047797 2.705870 5.614849 13 C 1.472808 2.468932 2.872679 2.525344 2.186950 14 C 2.440330 3.673837 4.215494 3.779069 2.635382 15 H 3.452524 4.601570 4.919076 4.221579 3.716154 16 H 2.700504 4.042356 4.874770 4.662391 2.434455 17 S 4.839877 5.356981 5.067020 4.197371 5.462542 18 O 4.320110 5.099298 5.204215 4.563860 4.691172 19 O 5.978164 6.459062 5.967706 4.893401 6.665341 6 7 8 9 10 6 H 0.000000 7 H 2.457716 0.000000 8 H 4.305739 2.492856 0.000000 9 C 3.963149 3.470211 2.187495 0.000000 10 C 5.305953 4.573569 2.638798 1.344279 0.000000 11 H 6.005259 5.561549 3.718768 2.143776 1.080300 12 H 5.940275 4.768935 2.442373 2.139498 1.080318 13 C 3.470159 3.960433 3.497521 1.486923 2.486347 14 C 4.571761 5.302403 4.657051 2.485610 2.941881 15 H 5.561023 6.002877 4.926126 2.773821 2.703119 16 H 4.762866 5.933654 5.612382 3.486595 4.022590 17 S 6.290878 5.870738 4.425351 3.416103 3.097285 18 O 5.965477 6.115182 5.085279 3.582376 3.559049 19 O 7.446747 6.719382 4.855955 4.120169 3.354844 11 12 13 14 15 11 H 0.000000 12 H 1.796612 0.000000 13 C 2.775378 3.487796 0.000000 14 C 2.705558 4.022027 1.343740 0.000000 15 H 2.091683 3.725142 2.143474 1.080780 0.000000 16 H 3.728976 5.102702 2.137801 1.080755 1.799626 17 S 3.116036 3.438280 3.816781 3.876445 3.596657 18 O 3.385155 4.234651 3.398378 3.135707 2.971843 19 O 3.228916 3.342449 4.797951 4.787158 4.251617 16 17 18 19 16 H 0.000000 17 S 4.623843 0.000000 18 O 3.625838 1.408996 0.000000 19 O 5.615803 1.409363 2.614057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534428 0.5856735 0.5299683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6660486929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468448312E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178073 -0.000044990 0.000063437 2 6 -0.000058714 -0.000061782 -0.000014097 3 6 0.000033412 -0.000039372 -0.000053690 4 6 0.000004031 0.000017027 0.000022544 5 1 -0.000020850 -0.000008258 0.000007790 6 1 -0.000002061 -0.000009095 -0.000004063 7 1 0.000014872 -0.000000529 -0.000008739 8 1 0.000006398 0.000005894 0.000000390 9 6 -0.000125295 0.000037680 0.000134466 10 6 -0.000187829 0.000092146 0.000242717 11 1 -0.000025317 0.000008339 0.000026137 12 1 -0.000011917 0.000009773 0.000022526 13 6 -0.000194781 0.000026387 0.000129757 14 6 -0.000283310 0.000052190 0.000185848 15 1 -0.000027540 0.000007961 0.000019228 16 1 -0.000028525 0.000001522 0.000016756 17 16 0.000664409 0.000069042 -0.000499001 18 8 0.000590964 0.000097287 -0.000161748 19 8 -0.000169874 -0.000261219 -0.000130259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664409 RMS 0.000165544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016389265 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.61529 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386916 1.176378 -0.033175 2 6 0 -3.130300 0.215914 -0.615273 3 6 0 -2.732593 -1.184100 -0.529176 4 6 0 -1.620242 -1.544792 0.139383 5 1 0 -2.668895 2.228343 -0.090002 6 1 0 -4.042516 0.444394 -1.163373 7 1 0 -3.370472 -1.915510 -1.023643 8 1 0 -1.314350 -2.588130 0.215106 9 6 0 -0.761606 -0.559871 0.819883 10 6 0 0.321614 -0.967444 1.503541 11 1 0 0.972721 -0.303515 2.053355 12 1 0 0.614850 -2.003240 1.594113 13 6 0 -1.150274 0.870880 0.706200 14 6 0 -0.419159 1.866867 1.234423 15 1 0 0.504604 1.715709 1.774686 16 1 0 -0.685198 2.910593 1.145960 17 16 0 2.223337 -0.127877 -0.824007 18 8 0 1.881716 1.238685 -0.844800 19 8 0 3.215932 -0.919206 -0.212158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.436671 1.457952 0.000000 4 C 2.832371 2.439235 1.346995 0.000000 5 H 1.090584 2.130416 3.441177 3.922861 0.000000 6 H 2.134048 1.088464 2.184055 3.394326 2.494280 7 H 3.392370 2.183441 1.089195 2.133862 4.305277 8 H 3.922188 3.442364 2.129946 1.089889 5.012614 9 C 2.526638 2.876148 2.468687 1.473229 3.498540 10 C 3.780688 4.219647 3.675195 2.442347 4.657852 11 H 4.222659 4.922008 4.601548 3.453623 4.926018 12 H 4.665687 4.881822 4.047805 2.705929 5.614760 13 C 1.472850 2.468962 2.872774 2.525395 2.186974 14 C 2.440419 3.673868 4.215526 3.779037 2.635541 15 H 3.452554 4.601502 4.918955 4.221380 3.716309 16 H 2.700687 4.042495 4.874877 4.662399 2.434774 17 S 4.856020 5.368724 5.075804 4.208191 5.479459 18 O 4.345553 5.120454 5.221241 4.580401 4.717755 19 O 5.984597 6.459540 5.962854 4.889122 6.674817 6 7 8 9 10 6 H 0.000000 7 H 2.457705 0.000000 8 H 4.305728 2.492900 0.000000 9 C 3.963108 3.470234 2.187491 0.000000 10 C 5.305784 4.573509 2.638762 1.344198 0.000000 11 H 6.004940 5.561453 3.718779 2.143609 1.080295 12 H 5.940177 4.768976 2.442452 2.139481 1.080307 13 C 3.470195 3.960505 3.497548 1.486955 2.486291 14 C 4.571823 5.302403 4.656970 2.485592 2.941851 15 H 5.561001 6.002717 4.925841 2.773662 2.703020 16 H 4.763060 5.933729 5.612333 3.486586 4.022525 17 S 6.301078 5.875899 4.432588 3.434950 3.120722 18 O 5.985726 6.129144 5.097328 3.604598 3.579893 19 O 7.446427 6.710577 4.846785 4.124929 3.364971 11 12 13 14 15 11 H 0.000000 12 H 1.796674 0.000000 13 C 2.775092 3.487782 0.000000 14 C 2.705279 4.021974 1.343703 0.000000 15 H 2.091424 3.724962 2.143367 1.080774 0.000000 16 H 3.728613 5.102619 2.137783 1.080725 1.799631 17 S 3.142308 3.457097 3.836705 3.898579 3.620229 18 O 3.406458 4.250097 3.425471 3.164144 2.997615 19 O 3.247094 3.347144 4.807447 4.802987 4.271021 16 17 18 19 16 H 0.000000 17 S 4.644637 0.000000 18 O 3.653416 1.408768 0.000000 19 O 5.632997 1.409186 2.614739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448310 0.5826977 0.5279415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3556159291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241467916E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163904 -0.000043847 0.000056749 2 6 -0.000052968 -0.000058246 -0.000013915 3 6 0.000031442 -0.000037761 -0.000048460 4 6 0.000001709 0.000014490 0.000024849 5 1 -0.000019117 -0.000007857 0.000006920 6 1 -0.000001628 -0.000008490 -0.000003850 7 1 0.000014137 -0.000000280 -0.000007839 8 1 0.000005706 0.000005422 0.000000844 9 6 -0.000118945 0.000031066 0.000130954 10 6 -0.000185169 0.000082320 0.000236612 11 1 -0.000025023 0.000007112 0.000025398 12 1 -0.000012187 0.000008706 0.000022241 13 6 -0.000180454 0.000021774 0.000118957 14 6 -0.000257520 0.000046769 0.000164430 15 1 -0.000025092 0.000007229 0.000016993 16 1 -0.000025705 0.000001500 0.000014363 17 16 0.000633740 0.000073130 -0.000475389 18 8 0.000558364 0.000093792 -0.000137960 19 8 -0.000177386 -0.000236827 -0.000131897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633740 RMS 0.000156627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018035699 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.88452 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393649 1.174873 -0.030642 2 6 0 -3.132831 0.213223 -0.616108 3 6 0 -2.731380 -1.185825 -0.531297 4 6 0 -1.620288 -1.544500 0.140403 5 1 0 -2.678544 2.226096 -0.086403 6 1 0 -4.044370 0.439973 -1.166061 7 1 0 -3.365480 -1.918131 -1.029245 8 1 0 -1.311653 -2.587091 0.215369 9 6 0 -0.766738 -0.558326 0.825515 10 6 0 0.313794 -0.964215 1.514262 11 1 0 0.961849 -0.299016 2.066133 12 1 0 0.608814 -1.999437 1.605487 13 6 0 -1.157847 0.871735 0.711181 14 6 0 -0.429848 1.868961 1.241279 15 1 0 0.493057 1.719331 1.783419 16 1 0 -0.697942 2.912150 1.153035 17 16 0 2.232533 -0.125971 -0.832304 18 8 0 1.899267 1.242489 -0.849098 19 8 0 3.212327 -0.928720 -0.215111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.436721 1.457974 0.000000 4 C 2.832372 2.439197 1.346980 0.000000 5 H 1.090570 2.130404 3.441210 3.922848 0.000000 6 H 2.134041 1.088470 2.184052 3.394282 2.494269 7 H 3.392394 2.183455 1.089177 2.133863 4.305282 8 H 3.922194 3.442354 2.129949 1.089896 5.012607 9 C 2.526623 2.876102 2.468707 1.473250 3.498514 10 C 3.780565 4.219486 3.675120 2.442313 4.657713 11 H 4.222344 4.921708 4.601415 3.453563 4.925653 12 H 4.665613 4.881727 4.047803 2.705981 5.614654 13 C 1.472889 2.468987 2.872858 2.525436 2.186996 14 C 2.440504 3.673891 4.215542 3.778993 2.635700 15 H 3.452583 4.601430 4.918825 4.221175 3.716463 16 H 2.700861 4.042618 4.874961 4.662389 2.435089 17 S 4.872004 5.380421 5.084715 4.219315 5.496114 18 O 4.370764 5.141565 5.238377 4.597139 4.744001 19 O 5.990501 6.459556 5.957662 4.884644 6.683696 6 7 8 9 10 6 H 0.000000 7 H 2.457695 0.000000 8 H 4.305718 2.492945 0.000000 9 C 3.963061 3.470254 2.187487 0.000000 10 C 5.305607 4.573449 2.638736 1.344123 0.000000 11 H 6.004616 5.561356 3.718794 2.143452 1.080291 12 H 5.940060 4.769008 2.442531 2.139462 1.080297 13 C 3.470226 3.960565 3.497565 1.486981 2.486238 14 C 4.571877 5.302384 4.656874 2.485574 2.941838 15 H 5.560974 6.002542 4.925548 2.773515 2.702961 16 H 4.763239 5.933778 5.612265 3.486576 4.022475 17 S 6.311197 5.881188 4.440268 3.454117 3.144930 18 O 6.005941 6.143251 5.109675 3.626961 3.601213 19 O 7.445622 6.701440 4.837551 4.129534 3.375424 11 12 13 14 15 11 H 0.000000 12 H 1.796736 0.000000 13 C 2.774827 3.487764 0.000000 14 C 2.705056 4.021936 1.343669 0.000000 15 H 2.091272 3.724821 2.143268 1.080767 0.000000 16 H 3.728303 5.102550 2.137766 1.080697 1.799634 17 S 3.169467 3.476947 3.856480 3.920175 3.643202 18 O 3.428347 4.266185 3.452228 3.191695 3.022408 19 O 3.265770 3.352505 4.816438 4.818042 4.289607 16 17 18 19 16 H 0.000000 17 S 4.664701 0.000000 18 O 3.679919 1.408556 0.000000 19 O 5.649276 1.409017 2.615380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362533 0.5797643 0.5259356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0491717001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970014397E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150923 -0.000042756 0.000050762 2 6 -0.000047816 -0.000055078 -0.000013680 3 6 0.000029642 -0.000036374 -0.000043742 4 6 -0.000000462 0.000012061 0.000026903 5 1 -0.000017534 -0.000007469 0.000006150 6 1 -0.000001255 -0.000007938 -0.000003648 7 1 0.000013465 -0.000000064 -0.000007032 8 1 0.000005072 0.000004964 0.000001245 9 6 -0.000112949 0.000024819 0.000127952 10 6 -0.000183336 0.000073290 0.000231164 11 1 -0.000024817 0.000005973 0.000024685 12 1 -0.000012511 0.000007714 0.000022021 13 6 -0.000167168 0.000017440 0.000108927 14 6 -0.000233400 0.000041894 0.000144447 15 1 -0.000022775 0.000006566 0.000014930 16 1 -0.000023074 0.000001485 0.000012149 17 16 0.000605549 0.000077151 -0.000452608 18 8 0.000528603 0.000090409 -0.000116524 19 8 -0.000184309 -0.000214087 -0.000134102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605549 RMS 0.000148542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019807616 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.15374 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400203 1.173316 -0.028228 2 6 0 -3.135267 0.210518 -0.616968 3 6 0 -2.730187 -1.187577 -0.533340 4 6 0 -1.620432 -1.544301 0.141572 5 1 0 -2.687919 2.223808 -0.083002 6 1 0 -4.046110 0.435581 -1.168774 7 1 0 -3.360531 -1.920738 -1.034748 8 1 0 -1.309139 -2.586158 0.215858 9 6 0 -0.771963 -0.556934 0.831302 10 6 0 0.305653 -0.961228 1.525397 11 1 0 0.950574 -0.294818 2.079469 12 1 0 0.602294 -1.995906 1.617423 13 6 0 -1.165254 0.872475 0.716018 14 6 0 -0.440101 1.870933 1.247619 15 1 0 0.481984 1.722798 1.791548 16 1 0 -0.710041 2.913612 1.159320 17 16 0 2.241760 -0.123854 -0.840730 18 8 0 1.916841 1.246457 -0.852943 19 8 0 3.208357 -0.938149 -0.218240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.436769 1.457996 0.000000 4 C 2.832370 2.439160 1.346966 0.000000 5 H 1.090557 2.130394 3.441241 3.922832 0.000000 6 H 2.134035 1.088475 2.184049 3.394239 2.494262 7 H 3.392415 2.183468 1.089159 2.133864 4.305286 8 H 3.922199 3.442346 2.129955 1.089902 5.012597 9 C 2.526603 2.876052 2.468724 1.473269 3.498481 10 C 3.780434 4.219318 3.675045 2.442283 4.657561 11 H 4.222027 4.921406 4.601282 3.453509 4.925281 12 H 4.665525 4.881616 4.047791 2.706029 5.614529 13 C 1.472925 2.469006 2.872930 2.525467 2.187017 14 C 2.440585 3.673905 4.215541 3.778934 2.635860 15 H 3.452611 4.601353 4.918682 4.220961 3.716616 16 H 2.701027 4.042727 4.875022 4.662362 2.435404 17 S 4.887805 5.392059 5.093747 4.230735 5.512478 18 O 4.395722 5.162620 5.255619 4.614075 4.769889 19 O 5.995860 6.459101 5.952127 4.879968 6.691960 6 7 8 9 10 6 H 0.000000 7 H 2.457686 0.000000 8 H 4.305709 2.492992 0.000000 9 C 3.963007 3.470271 2.187482 0.000000 10 C 5.305419 4.573390 2.638720 1.344053 0.000000 11 H 6.004283 5.561257 3.718815 2.143306 1.080287 12 H 5.939923 4.769029 2.442613 2.139441 1.080288 13 C 3.470252 3.960613 3.497572 1.487003 2.486187 14 C 4.571924 5.302346 4.656760 2.485556 2.941843 15 H 5.560942 6.002351 4.925243 2.773380 2.702947 16 H 4.763404 5.933799 5.612175 3.486563 4.022441 17 S 6.321226 5.886603 4.448393 3.473583 3.169900 18 O 6.026114 6.157501 5.122325 3.649461 3.623023 19 O 7.444322 6.691969 4.828265 4.133983 3.386222 11 12 13 14 15 11 H 0.000000 12 H 1.796798 0.000000 13 C 2.774581 3.487745 0.000000 14 C 2.704890 4.021913 1.343638 0.000000 15 H 2.091232 3.724721 2.143177 1.080761 0.000000 16 H 3.728049 5.102494 2.137750 1.080669 1.799632 17 S 3.197492 3.497848 3.876065 3.941162 3.665491 18 O 3.450832 4.282949 3.478621 3.218308 3.046153 19 O 3.284954 3.358582 4.824901 4.832280 4.307319 16 17 18 19 16 H 0.000000 17 S 4.683965 0.000000 18 O 3.705282 1.408358 0.000000 19 O 5.664590 1.408857 2.615982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277176 0.5768767 0.5239529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7469533598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658406995E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139057 -0.000041709 0.000045412 2 6 -0.000043232 -0.000052254 -0.000013376 3 6 0.000027996 -0.000035196 -0.000039447 4 6 -0.000002431 0.000009764 0.000028703 5 1 -0.000016094 -0.000007098 0.000005468 6 1 -0.000000943 -0.000007440 -0.000003448 7 1 0.000012846 0.000000115 -0.000006303 8 1 0.000004497 0.000004527 0.000001595 9 6 -0.000107184 0.000019009 0.000125279 10 6 -0.000181971 0.000065122 0.000225936 11 1 -0.000024661 0.000004928 0.000023953 12 1 -0.000012854 0.000006816 0.000021814 13 6 -0.000154845 0.000013443 0.000099646 14 6 -0.000211012 0.000037509 0.000125921 15 1 -0.000020602 0.000005967 0.000013034 16 1 -0.000020641 0.000001457 0.000010120 17 16 0.000579177 0.000080954 -0.000430196 18 8 0.000501595 0.000087032 -0.000097367 19 8 -0.000190582 -0.000192946 -0.000136743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579177 RMS 0.000141168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021688437 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.42297 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406572 1.171708 -0.025932 2 6 0 -3.137608 0.207799 -0.617849 3 6 0 -2.729018 -1.189359 -0.535301 4 6 0 -1.620673 -1.544202 0.142888 5 1 0 -2.697016 2.221482 -0.079795 6 1 0 -4.047741 0.431219 -1.171499 7 1 0 -3.355630 -1.923332 -1.040145 8 1 0 -1.306809 -2.585337 0.216569 9 6 0 -0.777278 -0.555699 0.837234 10 6 0 0.297190 -0.958487 1.536935 11 1 0 0.938900 -0.290926 2.093340 12 1 0 0.595281 -1.992653 1.629920 13 6 0 -1.172482 0.873100 0.720700 14 6 0 -0.449894 1.872781 1.253421 15 1 0 0.471419 1.726108 1.799039 16 1 0 -0.721464 2.914981 1.164794 17 16 0 2.251001 -0.121522 -0.849255 18 8 0 1.934436 1.250591 -0.856340 19 8 0 3.204017 -0.947485 -0.221565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.436815 1.458016 0.000000 4 C 2.832368 2.439124 1.346953 0.000000 5 H 1.090543 2.130385 3.441271 3.922816 0.000000 6 H 2.134030 1.088479 2.184045 3.394196 2.494257 7 H 3.392434 2.183480 1.089141 2.133866 4.305290 8 H 3.922203 3.442338 2.129963 1.089909 5.012586 9 C 2.526577 2.875997 2.468738 1.473286 3.498439 10 C 3.780293 4.219142 3.674969 2.442259 4.657391 11 H 4.221706 4.921097 4.601147 3.453459 4.924896 12 H 4.665421 4.881488 4.047768 2.706072 5.614382 13 C 1.472958 2.469020 2.872991 2.525488 2.187037 14 C 2.440663 3.673911 4.215522 3.778860 2.636022 15 H 3.452638 4.601270 4.918524 4.220736 3.716772 16 H 2.701188 4.042821 4.875059 4.662315 2.435723 17 S 4.903396 5.403620 5.102884 4.242432 5.528527 18 O 4.420424 5.183621 5.272971 4.631212 4.795414 19 O 6.000664 6.458168 5.946245 4.875093 6.699600 6 7 8 9 10 6 H 0.000000 7 H 2.457678 0.000000 8 H 4.305700 2.493040 0.000000 9 C 3.962947 3.470284 2.187478 0.000000 10 C 5.305217 4.573332 2.638716 1.343987 0.000000 11 H 6.003938 5.561157 3.718844 2.143169 1.080285 12 H 5.939762 4.769041 2.442700 2.139417 1.080280 13 C 3.470273 3.960649 3.497567 1.487022 2.486139 14 C 4.571963 5.302284 4.656628 2.485539 2.941869 15 H 5.560903 6.002139 4.924923 2.773257 2.702980 16 H 4.763555 5.933789 5.612064 3.486550 4.022425 17 S 6.331155 5.892136 4.456947 3.493312 3.195590 18 O 6.046250 6.171901 5.135285 3.672093 3.645321 19 O 7.442527 6.682164 4.818929 4.138268 3.397365 11 12 13 14 15 11 H 0.000000 12 H 1.796861 0.000000 13 C 2.774353 3.487723 0.000000 14 C 2.704781 4.021906 1.343610 0.000000 15 H 2.091310 3.724665 2.143093 1.080754 0.000000 16 H 3.727848 5.102454 2.137736 1.080642 1.799627 17 S 3.226325 3.519780 3.895416 3.961480 3.687019 18 O 3.473900 4.300402 3.504639 3.243955 3.068807 19 O 3.304635 3.365394 4.832819 4.845674 4.324123 16 17 18 19 16 H 0.000000 17 S 4.702371 0.000000 18 O 3.729475 1.408175 0.000000 19 O 5.678912 1.408705 2.616546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192365 0.5740381 0.5219955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4492188369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310381729E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128234 -0.000040700 0.000040627 2 6 -0.000039172 -0.000049760 -0.000012989 3 6 0.000026481 -0.000034203 -0.000035485 4 6 -0.000004157 0.000007621 0.000030235 5 1 -0.000014787 -0.000006745 0.000004865 6 1 -0.000000688 -0.000006995 -0.000003251 7 1 0.000012267 0.000000259 -0.000005635 8 1 0.000003980 0.000004115 0.000001899 9 6 -0.000101548 0.000013713 0.000122745 10 6 -0.000180690 0.000057857 0.000220512 11 1 -0.000024512 0.000003982 0.000023165 12 1 -0.000013180 0.000006025 0.000021572 13 6 -0.000143387 0.000009831 0.000091073 14 6 -0.000190387 0.000033561 0.000108849 15 1 -0.000018586 0.000005427 0.000011302 16 1 -0.000018406 0.000001403 0.000008270 17 16 0.000553963 0.000084405 -0.000407701 18 8 0.000477200 0.000083521 -0.000080354 19 8 -0.000196157 -0.000173319 -0.000139700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553963 RMS 0.000134368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023666298 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.69219 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412756 1.170048 -0.023753 2 6 0 -3.139859 0.205063 -0.618742 3 6 0 -2.727872 -1.191176 -0.537175 4 6 0 -1.621007 -1.544205 0.144347 5 1 0 -2.705836 2.219117 -0.076778 6 1 0 -4.049274 0.426881 -1.174221 7 1 0 -3.350782 -1.925920 -1.045429 8 1 0 -1.304659 -2.584631 0.217497 9 6 0 -0.782672 -0.554620 0.843297 10 6 0 0.288421 -0.955987 1.548847 11 1 0 0.926848 -0.287330 2.107705 12 1 0 0.587789 -1.989676 1.642951 13 6 0 -1.179522 0.873611 0.725216 14 6 0 -0.459214 1.874508 1.258674 15 1 0 0.461378 1.729263 1.805874 16 1 0 -0.732202 2.916260 1.169454 17 16 0 2.260232 -0.118975 -0.857841 18 8 0 1.952066 1.254891 -0.859302 19 8 0 3.199306 -0.956729 -0.225104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.436858 1.458036 0.000000 4 C 2.832365 2.439089 1.346942 0.000000 5 H 1.090529 2.130379 3.441300 3.922798 0.000000 6 H 2.134025 1.088483 2.184042 3.394154 2.494257 7 H 3.392452 2.183492 1.089122 2.133868 4.305295 8 H 3.922206 3.442332 2.129973 1.089915 5.012573 9 C 2.526546 2.875936 2.468747 1.473301 3.498388 10 C 3.780140 4.218956 3.674892 2.442241 4.657201 11 H 4.221376 4.920779 4.601011 3.453415 4.924493 12 H 4.665301 4.881342 4.047736 2.706112 5.614212 13 C 1.472989 2.469028 2.873041 2.525500 2.187056 14 C 2.440740 3.673907 4.215483 3.778768 2.636190 15 H 3.452666 4.601180 4.918349 4.220497 3.716931 16 H 2.701344 4.042901 4.875070 4.662249 2.436049 17 S 4.918750 5.415086 5.112106 4.254372 5.544237 18 O 4.444886 5.204585 5.290447 4.648559 4.820594 19 O 6.004912 6.456758 5.940016 4.870015 6.706616 6 7 8 9 10 6 H 0.000000 7 H 2.457672 0.000000 8 H 4.305693 2.493090 0.000000 9 C 3.962880 3.470294 2.187474 0.000000 10 C 5.305000 4.573274 2.638727 1.343926 0.000000 11 H 6.003575 5.561056 3.718885 2.143041 1.080283 12 H 5.939576 4.769045 2.442796 2.139391 1.080273 13 C 3.470289 3.960672 3.497553 1.487036 2.486092 14 C 4.571994 5.302198 4.656474 2.485523 2.941914 15 H 5.560858 6.001904 4.924583 2.773146 2.703062 16 H 4.763695 5.933748 5.611928 3.486536 4.022425 17 S 6.340972 5.897772 4.465900 3.513250 3.221921 18 O 6.066371 6.186469 5.148562 3.694857 3.668090 19 O 7.440236 6.672025 4.809539 4.142381 3.408835 11 12 13 14 15 11 H 0.000000 12 H 1.796925 0.000000 13 C 2.774139 3.487698 0.000000 14 C 2.704729 4.021915 1.343583 0.000000 15 H 2.091509 3.724652 2.143016 1.080747 0.000000 16 H 3.727700 5.102429 2.137723 1.080616 1.799618 17 S 3.255875 3.542676 3.914487 3.981080 3.707727 18 O 3.497520 4.318535 3.530286 3.268642 3.090363 19 O 3.324780 3.372927 4.840185 4.858216 4.340009 16 17 18 19 16 H 0.000000 17 S 4.719877 0.000000 18 O 3.752505 1.408005 0.000000 19 O 5.692239 1.408562 2.617074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108259 0.5712518 0.5200646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1562255224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929006042E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118360 -0.000039712 0.000036331 2 6 -0.000035606 -0.000047580 -0.000012496 3 6 0.000025077 -0.000033368 -0.000031769 4 6 -0.000005618 0.000005647 0.000031485 5 1 -0.000013600 -0.000006414 0.000004326 6 1 -0.000000483 -0.000006602 -0.000003050 7 1 0.000011718 0.000000365 -0.000005014 8 1 0.000003520 0.000003732 0.000002159 9 6 -0.000095950 0.000008995 0.000120155 10 6 -0.000179111 0.000051512 0.000214528 11 1 -0.000024329 0.000003141 0.000022296 12 1 -0.000013450 0.000005354 0.000021250 13 6 -0.000132700 0.000006645 0.000083139 14 6 -0.000171520 0.000030006 0.000093211 15 1 -0.000016731 0.000004941 0.000009724 16 1 -0.000016371 0.000001310 0.000006602 17 16 0.000529277 0.000087361 -0.000384720 18 8 0.000455214 0.000079773 -0.000065301 19 8 -0.000200979 -0.000155107 -0.000142855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529277 RMS 0.000128001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025731432 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.96141 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418760 1.168335 -0.021689 2 6 0 -3.142026 0.202303 -0.619639 3 6 0 -2.726752 -1.193033 -0.538958 4 6 0 -1.621429 -1.544309 0.145943 5 1 0 -2.714388 2.216712 -0.073946 6 1 0 -4.050720 0.422557 -1.176923 7 1 0 -3.345990 -1.928511 -1.050585 8 1 0 -1.302678 -2.584040 0.218636 9 6 0 -0.788133 -0.553691 0.849472 10 6 0 0.279374 -0.953714 1.561087 11 1 0 0.914451 -0.284009 2.122497 12 1 0 0.579848 -1.986959 1.656469 13 6 0 -1.186372 0.874012 0.729560 14 6 0 -0.468062 1.876120 1.263378 15 1 0 0.451865 1.732272 1.812049 16 1 0 -0.742262 2.917455 1.173312 17 16 0 2.269428 -0.116220 -0.866444 18 8 0 1.969756 1.259357 -0.861844 19 8 0 3.194222 -0.965884 -0.228876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.436901 1.458055 0.000000 4 C 2.832362 2.439055 1.346931 0.000000 5 H 1.090514 2.130375 3.441329 3.922779 0.000000 6 H 2.134021 1.088486 2.184038 3.394112 2.494260 7 H 3.392468 2.183503 1.089104 2.133870 4.305301 8 H 3.922208 3.442327 2.129985 1.089921 5.012559 9 C 2.526508 2.875870 2.468752 1.473316 3.498327 10 C 3.779973 4.218758 3.674813 2.442230 4.656988 11 H 4.221034 4.920449 4.600872 3.453376 4.924067 12 H 4.665162 4.881176 4.047693 2.706149 5.614016 13 C 1.473018 2.469031 2.873079 2.525502 2.187075 14 C 2.440815 3.673894 4.215423 3.778657 2.636365 15 H 3.452695 4.601083 4.918155 4.220242 3.717098 16 H 2.701498 4.042968 4.875057 4.662163 2.436386 17 S 4.933842 5.426435 5.121385 4.266513 5.559590 18 O 4.469140 5.225547 5.308075 4.666132 4.845463 19 O 6.008609 6.454874 5.933437 4.864726 6.713017 6 7 8 9 10 6 H 0.000000 7 H 2.457667 0.000000 8 H 4.305688 2.493144 0.000000 9 C 3.962804 3.470299 2.187471 0.000000 10 C 5.304765 4.573218 2.638755 1.343869 0.000000 11 H 6.003194 5.560953 3.718937 2.142922 1.080282 12 H 5.939363 4.769042 2.442903 2.139362 1.080267 13 C 3.470300 3.960682 3.497527 1.487047 2.486047 14 C 4.572019 5.302085 4.656296 2.485507 2.941980 15 H 5.560808 6.001642 4.924220 2.773045 2.703194 16 H 4.763824 5.933675 5.611766 3.486521 4.022444 17 S 6.350665 5.903492 4.475207 3.533331 3.248787 18 O 6.086513 6.201232 5.162167 3.717754 3.691297 19 O 7.437456 6.661548 4.800084 4.146310 3.420593 11 12 13 14 15 11 H 0.000000 12 H 1.796992 0.000000 13 C 2.773940 3.487670 0.000000 14 C 2.704734 4.021941 1.343559 0.000000 15 H 2.091831 3.724683 2.142945 1.080739 0.000000 16 H 3.727602 5.102419 2.137711 1.080591 1.799605 17 S 3.286014 3.566432 3.933236 3.999926 3.727571 18 O 3.521639 4.337316 3.555588 3.292403 3.110843 19 O 3.345335 3.381135 4.847001 4.869921 4.354991 16 17 18 19 16 H 0.000000 17 S 4.736461 0.000000 18 O 3.774412 1.407848 0.000000 19 O 5.704591 1.408427 2.617568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025051 0.5685208 0.5181610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8682134156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129516648344E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109342 -0.000038738 0.000032453 2 6 -0.000032487 -0.000045684 -0.000011888 3 6 0.000023747 -0.000032665 -0.000028230 4 6 -0.000006785 0.000003852 0.000032451 5 1 -0.000012521 -0.000006105 0.000003841 6 1 -0.000000324 -0.000006258 -0.000002845 7 1 0.000011186 0.000000434 -0.000004425 8 1 0.000003116 0.000003381 0.000002377 9 6 -0.000090327 0.000004901 0.000117314 10 6 -0.000176886 0.000046077 0.000207699 11 1 -0.000024066 0.000002410 0.000021323 12 1 -0.000013631 0.000004803 0.000020817 13 6 -0.000122700 0.000003913 0.000075779 14 6 -0.000154371 0.000026807 0.000078951 15 1 -0.000015039 0.000004506 0.000008289 16 1 -0.000014531 0.000001178 0.000005111 17 16 0.000504573 0.000089719 -0.000360920 18 8 0.000435407 0.000075641 -0.000051983 19 8 -0.000205018 -0.000138172 -0.000146113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504573 RMS 0.000121934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027890634 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.23064 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424593 1.166568 -0.019737 2 6 0 -3.144118 0.199512 -0.620531 3 6 0 -2.725659 -1.194937 -0.540640 4 6 0 -1.621928 -1.544514 0.147672 5 1 0 -2.722690 2.214264 -0.071294 6 1 0 -4.052096 0.418232 -1.179591 7 1 0 -3.341259 -1.931118 -1.055595 8 1 0 -1.300850 -2.583562 0.219980 9 6 0 -0.793645 -0.552902 0.855733 10 6 0 0.270086 -0.951644 1.573594 11 1 0 0.901756 -0.280933 2.137638 12 1 0 0.571506 -1.984476 1.670407 13 6 0 -1.193033 0.874311 0.733726 14 6 0 -0.476451 1.877626 1.267541 15 1 0 0.442868 1.735150 1.817571 16 1 0 -0.751671 2.918573 1.176394 17 16 0 2.278557 -0.113264 -0.875017 18 8 0 1.987544 1.263988 -0.863981 19 8 0 3.188762 -0.974962 -0.232904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.436941 1.458074 0.000000 4 C 2.832360 2.439022 1.346922 0.000000 5 H 1.090499 2.130373 3.441358 3.922759 0.000000 6 H 2.134018 1.088489 2.184035 3.394071 2.494268 7 H 3.392483 2.183514 1.089085 2.133873 4.305308 8 H 3.922211 3.442325 2.130001 1.089927 5.012545 9 C 2.526463 2.875797 2.468753 1.473329 3.498257 10 C 3.779791 4.218547 3.674733 2.442225 4.656752 11 H 4.220678 4.920104 4.600730 3.453344 4.923617 12 H 4.665005 4.880990 4.047641 2.706186 5.613793 13 C 1.473044 2.469028 2.873106 2.525495 2.187094 14 C 2.440890 3.673871 4.215340 3.778527 2.636549 15 H 3.452726 4.600977 4.917939 4.219969 3.717273 16 H 2.701651 4.043023 4.875017 4.662055 2.436737 17 S 4.948645 5.437646 5.130692 4.278803 5.574569 18 O 4.493238 5.246555 5.325894 4.683953 4.870080 19 O 6.011767 6.452520 5.926505 4.859214 6.718820 6 7 8 9 10 6 H 0.000000 7 H 2.457664 0.000000 8 H 4.305685 2.493200 0.000000 9 C 3.962720 3.470302 2.187468 0.000000 10 C 5.304511 4.573163 2.638800 1.343816 0.000000 11 H 6.002790 5.560848 3.719003 2.142810 1.080281 12 H 5.939123 4.769032 2.443022 2.139330 1.080263 13 C 3.470306 3.960679 3.497491 1.487056 2.486003 14 C 4.572036 5.301945 4.656094 2.485491 2.942067 15 H 5.560750 6.001352 4.923831 2.772955 2.703376 16 H 4.763945 5.933569 5.611578 3.486506 4.022479 17 S 6.360221 5.909276 4.484813 3.553478 3.276055 18 O 6.106731 6.216234 5.176113 3.740792 3.714898 19 O 7.434193 6.650732 4.790544 4.150040 3.432586 11 12 13 14 15 11 H 0.000000 12 H 1.797061 0.000000 13 C 2.773753 3.487640 0.000000 14 C 2.704793 4.021983 1.343536 0.000000 15 H 2.092274 3.724757 2.142880 1.080731 0.000000 16 H 3.727553 5.102424 2.137700 1.080567 1.799589 17 S 3.316592 3.590911 3.951620 4.017992 3.746521 18 O 3.546186 4.356697 3.580585 3.315299 3.130294 19 O 3.366235 3.389947 4.853279 4.880817 4.369106 16 17 18 19 16 H 0.000000 17 S 4.752116 0.000000 18 O 3.795271 1.407705 0.000000 19 O 5.716008 1.408299 2.618030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942953 0.5658477 0.5162847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5853982556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075014253E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101094 -0.000037773 0.000028917 2 6 -0.000029776 -0.000044041 -0.000011155 3 6 0.000022464 -0.000032071 -0.000024809 4 6 -0.000007650 0.000002243 0.000033126 5 1 -0.000011539 -0.000005819 0.000003400 6 1 -0.000000208 -0.000005960 -0.000002629 7 1 0.000010659 0.000000466 -0.000003858 8 1 0.000002764 0.000003064 0.000002557 9 6 -0.000084642 0.000001465 0.000114062 10 6 -0.000173723 0.000041519 0.000199831 11 1 -0.000023691 0.000001790 0.000020240 12 1 -0.000013695 0.000004370 0.000020250 13 6 -0.000113305 0.000001642 0.000068906 14 6 -0.000138866 0.000023942 0.000066008 15 1 -0.000013508 0.000004119 0.000006988 16 1 -0.000012883 0.000001009 0.000003792 17 16 0.000479427 0.000091420 -0.000336088 18 8 0.000417524 0.000070981 -0.000040148 19 8 -0.000208259 -0.000122366 -0.000149390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479427 RMS 0.000116058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030161505 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.49987 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430269 1.164743 -0.017896 2 6 0 -3.146148 0.196679 -0.621408 3 6 0 -2.724593 -1.196897 -0.542212 4 6 0 -1.622492 -1.544817 0.149526 5 1 0 -2.730761 2.211770 -0.068821 6 1 0 -4.053419 0.413887 -1.182206 7 1 0 -3.336594 -1.933759 -1.060436 8 1 0 -1.299154 -2.583191 0.221523 9 6 0 -0.799189 -0.552240 0.862053 10 6 0 0.260606 -0.949748 1.586299 11 1 0 0.888822 -0.278063 2.153032 12 1 0 0.562827 -1.982194 1.684686 13 6 0 -1.199511 0.874518 0.737707 14 6 0 -0.484405 1.879039 1.271176 15 1 0 0.434365 1.737913 1.822456 16 1 0 -0.760473 2.919623 1.178734 17 16 0 2.287587 -0.110116 -0.883512 18 8 0 2.005482 1.268784 -0.865725 19 8 0 3.182922 -0.983981 -0.237210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.436981 1.458093 0.000000 4 C 2.832358 2.438990 1.346914 0.000000 5 H 1.090484 2.130374 3.441388 3.922739 0.000000 6 H 2.134015 1.088492 2.184032 3.394030 2.494280 7 H 3.392496 2.183525 1.089067 2.133876 4.305316 8 H 3.922213 3.442325 2.130019 1.089932 5.012530 9 C 2.526413 2.875717 2.468749 1.473340 3.498178 10 C 3.779593 4.218322 3.674650 2.442229 4.656490 11 H 4.220306 4.919744 4.600583 3.453318 4.923138 12 H 4.664829 4.880784 4.047579 2.706222 5.613542 13 C 1.473069 2.469019 2.873121 2.525480 2.187112 14 C 2.440966 3.673839 4.215235 3.778377 2.636745 15 H 3.452759 4.600864 4.917701 4.219677 3.717458 16 H 2.701804 4.043066 4.874952 4.661928 2.437106 17 S 4.963136 5.448697 5.139993 4.291183 5.589159 18 O 4.517248 5.267675 5.343955 4.702051 4.894516 19 O 6.014401 6.449705 5.919214 4.853463 6.724048 6 7 8 9 10 6 H 0.000000 7 H 2.457663 0.000000 8 H 4.305684 2.493259 0.000000 9 C 3.962626 3.470300 2.187466 0.000000 10 C 5.304237 4.573109 2.638863 1.343768 0.000000 11 H 6.002363 5.560742 3.719084 2.142705 1.080280 12 H 5.938856 4.769017 2.443157 2.139295 1.080260 13 C 3.470308 3.960664 3.497446 1.487063 2.485960 14 C 4.572048 5.301776 4.655866 2.485475 2.942173 15 H 5.560687 6.001031 4.923415 2.772874 2.703606 16 H 4.764058 5.933431 5.611363 3.486491 4.022530 17 S 6.369627 5.915098 4.494653 3.573605 3.303574 18 O 6.127096 6.231531 5.190418 3.763977 3.738837 19 O 7.430456 6.639568 4.780890 4.153551 3.444747 11 12 13 14 15 11 H 0.000000 12 H 1.797132 0.000000 13 C 2.773576 3.487608 0.000000 14 C 2.704905 4.022040 1.343514 0.000000 15 H 2.092838 3.724873 2.142821 1.080723 0.000000 16 H 3.727550 5.102443 2.137689 1.080544 1.799570 17 S 3.347439 3.615952 3.969597 4.035264 3.764559 18 O 3.571072 4.376609 3.605332 3.337409 3.148779 19 O 3.387398 3.399266 4.859032 4.890950 4.382407 16 17 18 19 16 H 0.000000 17 S 4.766849 0.000000 18 O 3.815179 1.407574 0.000000 19 O 5.726551 1.408180 2.618462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862194 0.5632351 0.5144351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3079793262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130605244960E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093529 -0.000036798 0.000025665 2 6 -0.000027438 -0.000042621 -0.000010291 3 6 0.000021196 -0.000031567 -0.000021456 4 6 -0.000008207 0.000000818 0.000033502 5 1 -0.000010641 -0.000005558 0.000002993 6 1 -0.000000130 -0.000005705 -0.000002404 7 1 0.000010128 0.000000461 -0.000003305 8 1 0.000002463 0.000002782 0.000002699 9 6 -0.000078877 -0.000001304 0.000110282 10 6 -0.000169414 0.000037782 0.000190837 11 1 -0.000023176 0.000001283 0.000019047 12 1 -0.000013619 0.000004046 0.000019539 13 6 -0.000104451 -0.000000168 0.000062444 14 6 -0.000124916 0.000021397 0.000054308 15 1 -0.000012131 0.000003779 0.000005807 16 1 -0.000011418 0.000000811 0.000002636 17 16 0.000453562 0.000092458 -0.000310158 18 8 0.000401300 0.000065634 -0.000029539 19 8 -0.000210703 -0.000107530 -0.000152606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453562 RMS 0.000110292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032573927 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.76909 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435805 1.162858 -0.016165 2 6 0 -3.148130 0.193789 -0.622259 3 6 0 -2.723558 -1.198924 -0.543662 4 6 0 -1.623108 -1.545214 0.151500 5 1 0 -2.738630 2.209224 -0.066527 6 1 0 -4.054713 0.409497 -1.184751 7 1 0 -3.332000 -1.936453 -1.065079 8 1 0 -1.297566 -2.582923 0.223258 9 6 0 -0.804744 -0.551686 0.868399 10 6 0 0.250990 -0.947991 1.599124 11 1 0 0.875714 -0.275350 2.168576 12 1 0 0.553886 -1.980074 1.699217 13 6 0 -1.205813 0.874641 0.741497 14 6 0 -0.491954 1.880373 1.274302 15 1 0 0.426325 1.740586 1.826722 16 1 0 -0.768721 2.920616 1.180371 17 16 0 2.296481 -0.106789 -0.891880 18 8 0 2.023631 1.273742 -0.867082 19 8 0 3.176694 -0.992963 -0.241820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.437020 1.458111 0.000000 4 C 2.832357 2.438960 1.346906 0.000000 5 H 1.090468 2.130377 3.441418 3.922720 0.000000 6 H 2.134012 1.088494 2.184030 3.393989 2.494297 7 H 3.392509 2.183536 1.089049 2.133880 4.305327 8 H 3.922217 3.442327 2.130040 1.089938 5.012516 9 C 2.526356 2.875631 2.468741 1.473351 3.498089 10 C 3.779379 4.218082 3.674565 2.442239 4.656203 11 H 4.219917 4.919367 4.600433 3.453297 4.922629 12 H 4.664634 4.880558 4.047510 2.706258 5.613263 13 C 1.473093 2.469005 2.873126 2.525457 2.187131 14 C 2.441043 3.673797 4.215106 3.778207 2.636952 15 H 3.452795 4.600741 4.917439 4.219364 3.717654 16 H 2.701959 4.043099 4.874863 4.661780 2.437493 17 S 4.977290 5.459563 5.149253 4.303590 5.603345 18 O 4.541248 5.288984 5.362321 4.720459 4.918856 19 O 6.016530 6.446434 5.911557 4.847452 6.728729 6 7 8 9 10 6 H 0.000000 7 H 2.457665 0.000000 8 H 4.305685 2.493323 0.000000 9 C 3.962524 3.470294 2.187465 0.000000 10 C 5.303942 4.573057 2.638945 1.343722 0.000000 11 H 6.001910 5.560634 3.719179 2.142606 1.080278 12 H 5.938560 4.768998 2.443308 2.139258 1.080259 13 C 3.470306 3.960636 3.497390 1.487067 2.485917 14 C 4.572053 5.301578 4.655611 2.485459 2.942298 15 H 5.560618 6.000679 4.922969 2.772801 2.703884 16 H 4.764165 5.933259 5.611121 3.486474 4.022596 17 S 6.378870 5.920934 4.504658 3.593621 3.331179 18 O 6.147691 6.247187 5.205099 3.787319 3.763048 19 O 7.426255 6.628049 4.771087 4.156821 3.457000 11 12 13 14 15 11 H 0.000000 12 H 1.797207 0.000000 13 C 2.773408 3.487573 0.000000 14 C 2.705067 4.022112 1.343493 0.000000 15 H 2.093518 3.725029 2.142767 1.080715 0.000000 16 H 3.727589 5.102475 2.137679 1.080522 1.799549 17 S 3.378370 3.641375 3.987128 4.051731 3.781677 18 O 3.596196 4.396972 3.629892 3.358823 3.166372 19 O 3.408737 3.408979 4.864281 4.900374 4.394962 16 17 18 19 16 H 0.000000 17 S 4.780676 0.000000 18 O 3.834251 1.407455 0.000000 19 O 5.736290 1.408068 2.618866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783018 0.5606857 0.5126114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0361564791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131108062270E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086565 -0.000035807 0.000022654 2 6 -0.000025442 -0.000041402 -0.000009298 3 6 0.000019920 -0.000031121 -0.000018159 4 6 -0.000008452 -0.000000423 0.000033588 5 1 -0.000009821 -0.000005318 0.000002616 6 1 -0.000000087 -0.000005489 -0.000002168 7 1 0.000009585 0.000000418 -0.000002765 8 1 0.000002208 0.000002536 0.000002803 9 6 -0.000073050 -0.000003419 0.000105904 10 6 -0.000163843 0.000034799 0.000180736 11 1 -0.000022506 0.000000883 0.000017755 12 1 -0.000013394 0.000003821 0.000018687 13 6 -0.000096094 -0.000001541 0.000056315 14 6 -0.000112412 0.000019168 0.000043770 15 1 -0.000010900 0.000003481 0.000004741 16 1 -0.000010124 0.000000598 0.000001633 17 16 0.000426873 0.000092892 -0.000283210 18 8 0.000386475 0.000059429 -0.000019900 19 8 -0.000212370 -0.000093505 -0.000155702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426873 RMS 0.000104595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035171471 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.03832 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441218 1.160909 -0.014544 2 6 0 -3.150078 0.190829 -0.623073 3 6 0 -2.722554 -1.201029 -0.544976 4 6 0 -1.623760 -1.545701 0.153587 5 1 0 -2.746323 2.206620 -0.064412 6 1 0 -4.055999 0.405035 -1.187207 7 1 0 -3.327483 -1.939222 -1.069494 8 1 0 -1.296059 -2.582748 0.225180 9 6 0 -0.810284 -0.551222 0.874739 10 6 0 0.241299 -0.946331 1.611988 11 1 0 0.862506 -0.272745 2.184162 12 1 0 0.544765 -1.978070 1.713904 13 6 0 -1.211948 0.874694 0.745089 14 6 0 -0.499132 1.881646 1.276935 15 1 0 0.418715 1.743196 1.830392 16 1 0 -0.776473 2.921563 1.181345 17 16 0 2.305203 -0.103295 -0.900072 18 8 0 2.042057 1.278862 -0.868048 19 8 0 3.170071 -1.001934 -0.246764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.437059 1.458130 0.000000 4 C 2.832357 2.438931 1.346900 0.000000 5 H 1.090453 2.130383 3.441450 3.922701 0.000000 6 H 2.134011 1.088497 2.184028 3.393949 2.494319 7 H 3.392521 2.183548 1.089031 2.133884 4.305339 8 H 3.922222 3.442332 2.130065 1.089945 5.012502 9 C 2.526294 2.875537 2.468727 1.473361 3.497991 10 C 3.779149 4.217828 3.674478 2.442257 4.655889 11 H 4.219510 4.918973 4.600278 3.453283 4.922091 12 H 4.664420 4.880312 4.047432 2.706295 5.612958 13 C 1.473114 2.468985 2.873121 2.525426 2.187150 14 C 2.441122 3.673745 4.214955 3.778016 2.637174 15 H 3.452834 4.600610 4.917154 4.219031 3.717863 16 H 2.702116 4.043122 4.874749 4.661613 2.437901 17 S 4.991080 5.470222 5.158435 4.315956 5.617112 18 O 4.565319 5.310564 5.381054 4.739209 4.943192 19 O 6.018171 6.442715 5.903524 4.841155 6.732889 6 7 8 9 10 6 H 0.000000 7 H 2.457669 0.000000 8 H 4.305689 2.493390 0.000000 9 C 3.962413 3.470285 2.187465 0.000000 10 C 5.303627 4.573006 2.639046 1.343680 0.000000 11 H 6.001434 5.560524 3.719290 2.142513 1.080277 12 H 5.938238 4.768975 2.443474 2.139217 1.080260 13 C 3.470299 3.960596 3.497325 1.487071 2.485875 14 C 4.572054 5.301352 4.655330 2.485443 2.942441 15 H 5.560544 6.000295 4.922494 2.772736 2.704207 16 H 4.764267 5.933057 5.610852 3.486458 4.022676 17 S 6.387937 5.926760 4.514750 3.613426 3.358698 18 O 6.168608 6.263274 5.220172 3.810821 3.787451 19 O 7.421596 6.616163 4.761095 4.159824 3.469259 11 12 13 14 15 11 H 0.000000 12 H 1.797285 0.000000 13 C 2.773248 3.487535 0.000000 14 C 2.705277 4.022197 1.343473 0.000000 15 H 2.094308 3.725222 2.142718 1.080707 0.000000 16 H 3.727667 5.102518 2.137670 1.080501 1.799524 17 S 3.409191 3.666987 4.004168 4.067388 3.797867 18 O 3.621437 4.417687 3.654327 3.379636 3.183146 19 O 3.430156 3.418961 4.869045 4.909149 4.406844 16 17 18 19 16 H 0.000000 17 S 4.793620 0.000000 18 O 3.852608 1.407348 0.000000 19 O 5.745306 1.407964 2.619244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705680 0.5582023 0.5108124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7701577992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131583936225E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080148 -0.000034793 0.000019847 2 6 -0.000023752 -0.000040355 -0.000008195 3 6 0.000018621 -0.000030714 -0.000014916 4 6 -0.000008403 -0.000001489 0.000033385 5 1 -0.000009066 -0.000005099 0.000002263 6 1 -0.000000074 -0.000005307 -0.000001918 7 1 0.000009027 0.000000342 -0.000002237 8 1 0.000001997 0.000002324 0.000002875 9 6 -0.000067186 -0.000004903 0.000100916 10 6 -0.000157001 0.000032485 0.000169650 11 1 -0.000021678 0.000000589 0.000016387 12 1 -0.000013016 0.000003677 0.000017702 13 6 -0.000088198 -0.000002499 0.000050486 14 6 -0.000101235 0.000017247 0.000034300 15 1 -0.000009806 0.000003228 0.000003775 16 1 -0.000008994 0.000000377 0.000000772 17 16 0.000399421 0.000092865 -0.000255463 18 8 0.000372799 0.000052155 -0.000011001 19 8 -0.000213310 -0.000080131 -0.000158627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399421 RMS 0.000098965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038017436 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.30755 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446528 1.158891 -0.013033 2 6 0 -3.152010 0.187782 -0.623837 3 6 0 -2.721584 -1.203224 -0.546141 4 6 0 -1.624429 -1.546273 0.155779 5 1 0 -2.753871 2.203949 -0.062480 6 1 0 -4.057304 0.400474 -1.189553 7 1 0 -3.323052 -1.942090 -1.073647 8 1 0 -1.294604 -2.582659 0.227281 9 6 0 -0.815784 -0.550827 0.881036 10 6 0 0.231601 -0.944729 1.624805 11 1 0 0.849276 -0.270194 2.199676 12 1 0 0.535555 -1.976134 1.728649 13 6 0 -1.217925 0.874688 0.748474 14 6 0 -0.505978 1.882876 1.279090 15 1 0 0.411499 1.745773 1.833480 16 1 0 -0.783796 2.922478 1.181695 17 16 0 2.313711 -0.099643 -0.908042 18 8 0 2.060825 1.284138 -0.868607 19 8 0 3.163042 -1.010921 -0.252070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.437097 1.458150 0.000000 4 C 2.832358 2.438904 1.346894 0.000000 5 H 1.090437 2.130392 3.441482 3.922683 0.000000 6 H 2.134010 1.088499 2.184027 3.393910 2.494345 7 H 3.392532 2.183561 1.089014 2.133888 4.305353 8 H 3.922228 3.442340 2.130092 1.089951 5.012489 9 C 2.526226 2.875437 2.468709 1.473369 3.497885 10 C 3.778903 4.217559 3.674388 2.442282 4.655551 11 H 4.219085 4.918562 4.600118 3.453275 4.921524 12 H 4.664189 4.880048 4.047346 2.706332 5.612626 13 C 1.473135 2.468959 2.873105 2.525388 2.187169 14 C 2.441203 3.673686 4.214783 3.777807 2.637408 15 H 3.452877 4.600472 4.916847 4.218679 3.718085 16 H 2.702276 4.043136 4.874613 4.661428 2.438330 17 S 5.004480 5.480647 5.167500 4.328210 5.630444 18 O 4.589545 5.332500 5.400221 4.758329 4.967614 19 O 6.019343 6.438554 5.895106 4.834545 6.736556 6 7 8 9 10 6 H 0.000000 7 H 2.457675 0.000000 8 H 4.305695 2.493460 0.000000 9 C 3.962293 3.470272 2.187465 0.000000 10 C 5.303291 4.572957 2.639165 1.343640 0.000000 11 H 6.000933 5.560413 3.719416 2.142426 1.080276 12 H 5.937889 4.768949 2.443657 2.139174 1.080263 13 C 3.470288 3.960546 3.497252 1.487073 2.485833 14 C 4.572050 5.301099 4.655023 2.485426 2.942600 15 H 5.560464 5.999883 4.921990 2.772678 2.704572 16 H 4.764366 5.932825 5.610559 3.486441 4.022769 17 S 6.396812 5.932549 4.524849 3.632920 3.385951 18 O 6.189942 6.279867 5.235646 3.834479 3.811957 19 O 7.416489 6.603899 4.750867 4.162532 3.481434 11 12 13 14 15 11 H 0.000000 12 H 1.797365 0.000000 13 C 2.773096 3.487496 0.000000 14 C 2.705531 4.022295 1.343453 0.000000 15 H 2.095201 3.725449 2.142674 1.080698 0.000000 16 H 3.727782 5.102573 2.137661 1.080482 1.799497 17 S 3.439704 3.692587 4.020674 4.082227 3.813124 18 O 3.646664 4.438644 3.678696 3.399936 3.199165 19 O 3.451557 3.429077 4.873344 4.917338 4.418129 16 17 18 19 16 H 0.000000 17 S 4.805702 0.000000 18 O 3.870370 1.407252 0.000000 19 O 5.753680 1.407866 2.619598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630451 0.5557883 0.5090374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5102686579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132033252453E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074227 -0.000033753 0.000017229 2 6 -0.000022339 -0.000039453 -0.000006989 3 6 0.000017298 -0.000030327 -0.000011745 4 6 -0.000008078 -0.000002390 0.000032905 5 1 -0.000008370 -0.000004901 0.000001931 6 1 -0.000000089 -0.000005156 -0.000001660 7 1 0.000008452 0.000000233 -0.000001726 8 1 0.000001826 0.000002145 0.000002908 9 6 -0.000061331 -0.000005791 0.000095363 10 6 -0.000148959 0.000030753 0.000157775 11 1 -0.000020696 0.000000392 0.000014965 12 1 -0.000012496 0.000003602 0.000016613 13 6 -0.000080743 -0.000003074 0.000044906 14 6 -0.000091272 0.000015629 0.000025814 15 1 -0.000008836 0.000003015 0.000002901 16 1 -0.000008012 0.000000163 0.000000041 17 16 0.000371440 0.000092553 -0.000227232 18 8 0.000360022 0.000043631 -0.000002646 19 8 -0.000213588 -0.000067272 -0.000161354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371440 RMS 0.000093435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041183206 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.57678 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451751 1.156799 -0.011636 2 6 0 -3.153943 0.184631 -0.624539 3 6 0 -2.720650 -1.205522 -0.547138 4 6 0 -1.625098 -1.546924 0.158069 5 1 0 -2.761301 2.201206 -0.060737 6 1 0 -4.058655 0.395781 -1.191765 7 1 0 -3.318716 -1.945082 -1.077499 8 1 0 -1.293169 -2.582647 0.229553 9 6 0 -0.821215 -0.550480 0.887254 10 6 0 0.221968 -0.943140 1.637492 11 1 0 0.836108 -0.267639 2.215004 12 1 0 0.526353 -1.974218 1.743352 13 6 0 -1.223753 0.874638 0.751640 14 6 0 -0.512524 1.884084 1.280780 15 1 0 0.404643 1.748348 1.836001 16 1 0 -0.790751 2.923375 1.181455 17 16 0 2.321966 -0.095848 -0.915745 18 8 0 2.079998 1.289562 -0.868733 19 8 0 3.155594 -1.019950 -0.257769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.437135 1.458169 0.000000 4 C 2.832362 2.438878 1.346888 0.000000 5 H 1.090421 2.130402 3.441516 3.922667 0.000000 6 H 2.134009 1.088501 2.184027 3.393871 2.494375 7 H 3.392544 2.183574 1.088997 2.133893 4.305370 8 H 3.922236 3.442350 2.130123 1.089957 5.012477 9 C 2.526153 2.875330 2.468687 1.473377 3.497770 10 C 3.778642 4.217276 3.674296 2.442314 4.655189 11 H 4.218645 4.918135 4.599954 3.453272 4.920929 12 H 4.663942 4.879765 4.047254 2.706371 5.612270 13 C 1.473154 2.468929 2.873080 2.525345 2.187189 14 C 2.441286 3.673618 4.214590 3.777581 2.637656 15 H 3.452923 4.600326 4.916519 4.218309 3.718320 16 H 2.702439 4.043144 4.874457 4.661226 2.438778 17 S 5.017460 5.490814 5.176410 4.340278 5.643323 18 O 4.613999 5.354870 5.419878 4.777835 4.992207 19 O 6.020061 6.433955 5.886290 4.827591 6.739756 6 7 8 9 10 6 H 0.000000 7 H 2.457683 0.000000 8 H 4.305705 2.493535 0.000000 9 C 3.962165 3.470256 2.187467 0.000000 10 C 5.302937 4.572909 2.639301 1.343603 0.000000 11 H 6.000409 5.560301 3.719556 2.142344 1.080274 12 H 5.937517 4.768920 2.443856 2.139129 1.080268 13 C 3.470274 3.960484 3.497172 1.487074 2.485791 14 C 4.572042 5.300820 4.654693 2.485408 2.942774 15 H 5.560381 5.999442 4.921459 2.772627 2.704974 16 H 4.764463 5.932567 5.610242 3.486424 4.022873 17 S 6.405483 5.938275 4.534873 3.651996 3.412757 18 O 6.211784 6.297032 5.251522 3.858274 3.836456 19 O 7.410940 6.591245 4.740358 4.164911 3.493433 11 12 13 14 15 11 H 0.000000 12 H 1.797447 0.000000 13 C 2.772951 3.487455 0.000000 14 C 2.705826 4.022404 1.343434 0.000000 15 H 2.096189 3.725708 2.142634 1.080690 0.000000 16 H 3.727930 5.102638 2.137652 1.080464 1.799468 17 S 3.469709 3.717970 4.036599 4.096240 3.827439 18 O 3.671726 4.459715 3.703044 3.419800 3.214480 19 O 3.472837 3.439189 4.877196 4.925001 4.428891 16 17 18 19 16 H 0.000000 17 S 4.816945 0.000000 18 O 3.887649 1.407167 0.000000 19 O 5.761494 1.407776 2.619929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557620 0.5534479 0.5072861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2568585236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132456455814E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068765 -0.000032684 0.000014795 2 6 -0.000021177 -0.000038670 -0.000005704 3 6 0.000015964 -0.000029938 -0.000008676 4 6 -0.000007496 -0.000003131 0.000032170 5 1 -0.000007730 -0.000004722 0.000001621 6 1 -0.000000126 -0.000005034 -0.000001393 7 1 0.000007863 0.000000096 -0.000001240 8 1 0.000001691 0.000001999 0.000002912 9 6 -0.000055555 -0.000006138 0.000089305 10 6 -0.000139865 0.000029517 0.000145367 11 1 -0.000019582 0.000000284 0.000013526 12 1 -0.000011847 0.000003579 0.000015445 13 6 -0.000073723 -0.000003304 0.000039578 14 6 -0.000082412 0.000014301 0.000018218 15 1 -0.000007981 0.000002842 0.000002110 16 1 -0.000007164 -0.000000039 -0.000000579 17 16 0.000343236 0.000092217 -0.000198962 18 8 0.000347910 0.000033676 0.000005331 19 8 -0.000213240 -0.000054852 -0.000163824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347910 RMS 0.000088061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044738940 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.84600 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456905 1.154629 -0.010354 2 6 0 -3.155893 0.181359 -0.625164 3 6 0 -2.719754 -1.207935 -0.547954 4 6 0 -1.625745 -1.547648 0.160448 5 1 0 -2.768644 2.198381 -0.059188 6 1 0 -4.060080 0.390928 -1.193818 7 1 0 -3.314482 -1.948221 -1.081014 8 1 0 -1.291720 -2.582700 0.231988 9 6 0 -0.826544 -0.550157 0.893353 10 6 0 0.212472 -0.941521 1.649960 11 1 0 0.823089 -0.265025 2.230035 12 1 0 0.517257 -1.972271 1.757912 13 6 0 -1.229435 0.874557 0.754573 14 6 0 -0.518806 1.885291 1.282009 15 1 0 0.398118 1.750958 1.837958 16 1 0 -0.797400 2.924269 1.180653 17 16 0 2.329925 -0.091919 -0.923140 18 8 0 2.099625 1.295118 -0.868383 19 8 0 3.147715 -1.029048 -0.263893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.437174 1.458189 0.000000 4 C 2.832367 2.438853 1.346883 0.000000 5 H 1.090405 2.130415 3.441551 3.922651 0.000000 6 H 2.134009 1.088504 2.184028 3.393833 2.494409 7 H 3.392556 2.183589 1.088980 2.133898 4.305389 8 H 3.922246 3.442364 2.130157 1.089965 5.012467 9 C 2.526076 2.875217 2.468660 1.473384 3.497649 10 C 3.778368 4.216981 3.674201 2.442351 4.654806 11 H 4.218189 4.917694 4.599787 3.453274 4.920310 12 H 4.663680 4.879467 4.047155 2.706410 5.611892 13 C 1.473173 2.468894 2.873047 2.525297 2.187209 14 C 2.441372 3.673543 4.214378 3.777338 2.637917 15 H 3.452973 4.600175 4.916173 4.217922 3.718566 16 H 2.702606 4.043145 4.874284 4.661011 2.439246 17 S 5.029991 5.500697 5.185125 4.352084 5.655732 18 O 4.638741 5.377739 5.440070 4.797727 5.017043 19 O 6.020340 6.428924 5.877064 4.820262 6.742515 6 7 8 9 10 6 H 0.000000 7 H 2.457694 0.000000 8 H 4.305717 2.493612 0.000000 9 C 3.962029 3.470237 2.187470 0.000000 10 C 5.302565 4.572863 2.639453 1.343568 0.000000 11 H 5.999865 5.560188 3.719708 2.142267 1.080271 12 H 5.937123 4.768889 2.444068 2.139082 1.080275 13 C 3.470256 3.960414 3.497085 1.487074 2.485750 14 C 4.572030 5.300519 4.654340 2.485390 2.942961 15 H 5.560295 5.998978 4.920903 2.772582 2.705411 16 H 4.764558 5.932285 5.609905 3.486406 4.022987 17 S 6.413936 5.943915 4.544736 3.670549 3.438936 18 O 6.234214 6.314825 5.267780 3.882166 3.860823 19 O 7.404957 6.578188 4.729515 4.166928 3.505160 11 12 13 14 15 11 H 0.000000 12 H 1.797532 0.000000 13 C 2.772812 3.487413 0.000000 14 C 2.706158 4.022523 1.343415 0.000000 15 H 2.097263 3.725995 2.142599 1.080683 0.000000 16 H 3.728108 5.102711 2.137643 1.080446 1.799437 17 S 3.499005 3.742931 4.051894 4.109418 3.840800 18 O 3.696455 4.480753 3.727398 3.439283 3.229117 19 O 3.493894 3.449155 4.880618 4.932196 4.439200 16 17 18 19 16 H 0.000000 17 S 4.827371 0.000000 18 O 3.904540 1.407093 0.000000 19 O 5.768827 1.407692 2.620239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487491 0.5511861 0.5055590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0104085901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132854157518E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063742 -0.000031594 0.000012551 2 6 -0.000020227 -0.000037989 -0.000004369 3 6 0.000014637 -0.000029527 -0.000005753 4 6 -0.000006682 -0.000003716 0.000031207 5 1 -0.000007145 -0.000004561 0.000001337 6 1 -0.000000183 -0.000004935 -0.000001119 7 1 0.000007265 -0.000000063 -0.000000785 8 1 0.000001590 0.000001887 0.000002884 9 6 -0.000049921 -0.000006013 0.000082878 10 6 -0.000129946 0.000028701 0.000132713 11 1 -0.000018353 0.000000248 0.000012089 12 1 -0.000011089 0.000003600 0.000014225 13 6 -0.000067131 -0.000003234 0.000034497 14 6 -0.000074545 0.000013253 0.000011414 15 1 -0.000007229 0.000002704 0.000001392 16 1 -0.000006440 -0.000000217 -0.000001100 17 16 0.000315284 0.000092038 -0.000171056 18 8 0.000336244 0.000022149 0.000013050 19 8 -0.000212386 -0.000042733 -0.000166056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336244 RMS 0.000082928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048805240 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 12.11522 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.175278 1.198008 -0.124445 2 6 0 -3.057783 0.272049 -0.573631 3 6 0 -2.766495 -1.137352 -0.432207 4 6 0 -1.612051 -1.553261 0.144091 5 1 0 -2.372938 2.265447 -0.228654 6 1 0 -3.994925 0.555190 -1.047410 7 1 0 -3.504971 -1.847754 -0.804435 8 1 0 -1.384019 -2.612417 0.255763 9 6 0 -0.632299 -0.603962 0.661533 10 6 0 0.594643 -1.039072 1.109859 11 1 0 1.197588 -0.470428 1.811031 12 1 0 0.849728 -2.091181 1.130370 13 6 0 -0.931700 0.813448 0.528687 14 6 0 0.011600 1.761425 0.853628 15 1 0 0.818453 1.591956 1.558610 16 1 0 -0.093789 2.799143 0.557646 17 16 0 1.930295 -0.169387 -0.579489 18 8 0 1.399325 1.190502 -0.523408 19 8 0 3.206395 -0.647279 -0.148114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355723 0.000000 3 C 2.428613 1.446119 0.000000 4 C 2.821138 2.436602 1.355671 0.000000 5 H 1.090575 2.135803 3.431524 3.911575 0.000000 6 H 2.139205 1.087598 2.179957 3.397548 2.495232 7 H 3.392217 2.178718 1.090217 2.137657 4.304817 8 H 3.910242 3.436500 2.135501 1.089165 5.000618 9 C 2.499128 2.859371 2.456739 1.459051 3.472141 10 C 3.768354 4.230059 3.699308 2.463046 4.638750 11 H 4.231544 4.934174 4.603353 3.441698 4.939026 12 H 4.641550 4.874128 4.053210 2.706004 5.586835 13 C 1.456350 2.455290 2.845243 2.492409 2.181521 14 C 2.460995 3.698165 4.215933 3.758568 2.666719 15 H 3.456919 4.616689 4.925883 4.219076 3.719257 16 H 2.713205 4.056015 4.859955 4.628129 2.469336 17 S 4.351156 5.007576 4.797758 3.871290 4.956744 18 O 3.596806 4.551032 4.772974 4.128217 3.933492 19 O 5.689292 6.345562 5.999692 4.911579 6.294396 6 7 8 9 10 6 H 0.000000 7 H 2.464393 0.000000 8 H 4.306836 2.491419 0.000000 9 C 3.946058 3.456635 2.182573 0.000000 10 C 5.315978 4.596230 2.668332 1.376846 0.000000 11 H 6.015378 5.554435 3.697522 2.165101 1.085606 12 H 5.934364 4.771387 2.454842 2.151286 1.082785 13 C 3.454581 3.934582 3.466357 1.454764 2.469679 14 C 4.595780 5.304868 4.629869 2.458976 2.871999 15 H 5.570892 6.008959 4.921895 2.780555 2.678391 16 H 4.778117 5.923267 5.571428 3.447015 3.938372 17 S 5.987670 5.692946 4.201276 2.880256 2.322545 18 O 5.456752 5.775994 4.776642 2.958324 2.878555 19 O 7.356200 6.849404 5.009669 3.923388 2.925277 11 12 13 14 15 11 H 0.000000 12 H 1.791968 0.000000 13 C 2.797607 3.460112 0.000000 14 C 2.702657 3.952420 1.376249 0.000000 15 H 2.112081 3.708082 2.174822 1.084772 0.000000 16 H 3.732120 5.013334 2.155440 1.084238 1.814226 17 S 2.518347 2.790078 3.222581 3.076239 2.984961 18 O 2.872106 3.715708 2.585102 2.036655 2.198495 19 O 2.811553 3.045202 4.440226 4.124568 3.691795 16 17 18 19 16 H 0.000000 17 S 3.768575 0.000000 18 O 2.446588 1.460948 0.000000 19 O 4.823602 1.429300 2.604570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252860 0.6934936 0.5933524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6680222899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.021076 -0.003764 -0.017991 Rot= 0.999996 -0.000245 -0.001393 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392298905189E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000477711 -0.000002832 0.000207757 2 6 -0.000014173 -0.000249469 0.000088785 3 6 -0.000158450 0.000278423 0.000022520 4 6 0.000263982 0.000149092 0.000259004 5 1 0.000026034 -0.000005391 0.000005454 6 1 0.000005742 0.000011971 0.000018215 7 1 0.000005241 0.000003328 0.000009131 8 1 0.000003452 0.000009051 0.000010723 9 6 -0.000439623 0.000335592 -0.000522439 10 6 0.001692427 0.000531995 -0.001636939 11 1 -0.000116668 -0.000115764 0.000043020 12 1 0.000047062 0.000019336 -0.000087026 13 6 -0.000229804 -0.000740521 -0.000496365 14 6 0.002591656 -0.000552253 -0.001906471 15 1 -0.000186268 0.000056698 0.000047697 16 1 0.000157150 -0.000076687 -0.000176735 17 16 -0.001716252 -0.001062900 0.001855193 18 8 -0.002282026 0.001032251 0.002076302 19 8 -0.000127192 0.000378078 0.000182174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591656 RMS 0.000805132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003338 at pt 45 Maximum DWI gradient std dev = 0.066320857 at pt 43 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.26917 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172610 1.197527 -0.123290 2 6 0 -3.057645 0.271065 -0.572831 3 6 0 -2.767081 -1.135930 -0.431803 4 6 0 -1.611001 -1.552138 0.145548 5 1 0 -2.370598 2.264812 -0.227587 6 1 0 -3.994503 0.556417 -1.045682 7 1 0 -3.504489 -1.847710 -0.803683 8 1 0 -1.383583 -2.611339 0.256963 9 6 0 -0.633427 -0.602263 0.658379 10 6 0 0.605542 -1.034543 1.096327 11 1 0 1.193221 -0.474406 1.817495 12 1 0 0.855562 -2.088042 1.119584 13 6 0 -0.931375 0.809686 0.525489 14 6 0 0.029011 1.755765 0.837967 15 1 0 0.814874 1.591286 1.568372 16 1 0 -0.075763 2.792286 0.535789 17 16 0 1.924865 -0.171673 -0.573971 18 8 0 1.386443 1.195008 -0.510972 19 8 0 3.205806 -0.645209 -0.147041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357831 0.000000 3 C 2.427673 1.443589 0.000000 4 C 2.819279 2.435758 1.357603 0.000000 5 H 1.090493 2.136880 3.429862 3.909646 0.000000 6 H 2.140356 1.087528 2.178864 3.397958 2.494988 7 H 3.392684 2.177652 1.090273 2.138621 4.304699 8 H 3.908275 3.435009 2.136655 1.089054 4.998583 9 C 2.493860 2.855768 2.454746 1.456334 3.467394 10 C 3.766660 4.231978 3.704058 2.466768 4.636367 11 H 4.229755 4.933482 4.602276 3.438106 4.938267 12 H 4.637837 4.872663 4.054240 2.705526 5.583039 13 C 1.453271 2.453047 2.841064 2.486857 2.180798 14 C 2.466330 3.704340 4.218098 3.756502 2.674446 15 H 3.455695 4.617807 4.926339 4.217868 3.718379 16 H 2.715587 4.059214 4.859045 4.624204 2.475327 17 S 4.343630 5.002141 4.792114 3.863384 4.950499 18 O 3.580106 4.539539 4.763538 4.118555 3.916650 19 O 5.685385 6.344420 5.999773 4.910169 6.290548 6 7 8 9 10 6 H 0.000000 7 H 2.465462 0.000000 8 H 4.306792 2.491252 0.000000 9 C 3.942486 3.454238 2.181801 0.000000 10 C 5.317873 4.600395 2.673469 1.383368 0.000000 11 H 6.014388 5.552028 3.693462 2.167150 1.085911 12 H 5.933353 4.771453 2.455958 2.153448 1.083011 13 C 3.451880 3.930568 3.461215 1.449149 2.467620 14 C 4.601656 5.307134 4.626509 2.455886 2.860936 15 H 5.570848 6.009180 4.920881 2.781604 2.676121 16 H 4.780868 5.922830 5.566624 3.442235 3.927213 17 S 5.982603 5.686805 4.193835 2.872099 2.296749 18 O 5.445025 5.767584 4.769805 2.945749 2.857291 19 O 7.354992 6.848741 5.009130 3.923041 2.908422 11 12 13 14 15 11 H 0.000000 12 H 1.790228 0.000000 13 C 2.798586 3.455854 0.000000 14 C 2.699727 3.941745 1.383854 0.000000 15 H 2.114780 3.706822 2.178966 1.085415 0.000000 16 H 3.731537 5.002579 2.159371 1.084742 1.817103 17 S 2.519139 2.772004 3.214030 3.050057 2.988267 18 O 2.871591 3.703912 2.568074 1.994168 2.192578 19 O 2.817636 3.034757 4.436810 4.102066 3.696094 16 17 18 19 16 H 0.000000 17 S 3.744214 0.000000 18 O 2.405214 1.470267 0.000000 19 O 4.801179 1.430845 2.613221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384537 0.6958831 0.5946064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9851541235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000206 -0.000078 -0.000123 Rot= 1.000000 0.000031 -0.000004 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464146019272E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001003423 -0.000076756 0.000496948 2 6 -0.000018969 -0.000512729 0.000221919 3 6 -0.000318168 0.000585027 0.000061870 4 6 0.000511474 0.000377027 0.000574784 5 1 0.000060138 -0.000016115 0.000024023 6 1 0.000012195 0.000030915 0.000039998 7 1 0.000015990 0.000003593 0.000016053 8 1 0.000011668 0.000025452 0.000026261 9 6 -0.000801412 0.000660626 -0.001169402 10 6 0.003882552 0.001427583 -0.004109009 11 1 -0.000218472 -0.000199346 0.000137469 12 1 0.000134263 0.000072245 -0.000245631 13 6 -0.000317865 -0.001525665 -0.001141914 14 6 0.006143580 -0.001622459 -0.004904097 15 1 -0.000296224 0.000064238 0.000184268 16 1 0.000425240 -0.000160651 -0.000502167 17 16 -0.004309452 -0.002396169 0.004554217 18 8 -0.005678973 0.002441456 0.005277086 19 8 -0.000240987 0.000821730 0.000457326 ------------------------------------------------------------------- Cartesian Forces: Max 0.006143580 RMS 0.001965465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005242 at pt 68 Maximum DWI gradient std dev = 0.038760627 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 0.53828 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169954 1.197091 -0.121859 2 6 0 -3.057636 0.269752 -0.572128 3 6 0 -2.767856 -1.134351 -0.431557 4 6 0 -1.609817 -1.550967 0.147136 5 1 0 -2.368455 2.264139 -0.226607 6 1 0 -3.993993 0.557583 -1.044344 7 1 0 -3.503868 -1.847754 -0.803242 8 1 0 -1.383080 -2.610260 0.257894 9 6 0 -0.635206 -0.600441 0.655092 10 6 0 0.616668 -1.029957 1.083411 11 1 0 1.187464 -0.479194 1.825439 12 1 0 0.860405 -2.085103 1.110483 13 6 0 -0.931703 0.805578 0.522246 14 6 0 0.047019 1.750275 0.822391 15 1 0 0.809645 1.591788 1.579266 16 1 0 -0.059791 2.786140 0.516458 17 16 0 1.919864 -0.174311 -0.568806 18 8 0 1.373333 1.200602 -0.498720 19 8 0 3.205471 -0.643514 -0.145948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360396 0.000000 3 C 2.426730 1.440569 0.000000 4 C 2.817433 2.434859 1.359966 0.000000 5 H 1.090397 2.138208 3.428011 3.907716 0.000000 6 H 2.141744 1.087474 2.177513 3.398515 2.494674 7 H 3.393330 2.176320 1.090325 2.139797 4.304571 8 H 3.906316 3.433299 2.138049 1.088935 4.996546 9 C 2.488016 2.851573 2.452358 1.453061 3.462276 10 C 3.765326 4.234449 3.709585 2.470890 4.634455 11 H 4.227783 4.932557 4.600849 3.433683 4.937744 12 H 4.634062 4.871094 4.055378 2.704687 5.579359 13 C 1.449628 2.450378 2.836286 2.480695 2.180008 14 C 2.472365 3.711537 4.221015 3.754900 2.683088 15 H 3.453639 4.618672 4.926840 4.216835 3.716658 16 H 2.717593 4.062548 4.858250 4.620549 2.480838 17 S 4.336718 4.997270 4.786986 3.855698 4.944979 18 O 3.563274 4.528284 4.754573 4.109433 3.899504 19 O 5.681866 6.343673 6.000260 4.908805 6.287257 6 7 8 9 10 6 H 0.000000 7 H 2.466577 0.000000 8 H 4.306730 2.491018 0.000000 9 C 3.938343 3.451340 2.180930 0.000000 10 C 5.320321 4.605113 2.679146 1.391090 0.000000 11 H 6.013157 5.549011 3.688677 2.169456 1.086165 12 H 5.932305 4.771326 2.456811 2.156028 1.083269 13 C 3.448670 3.925955 3.455658 1.443068 2.466079 14 C 4.608361 5.310113 4.623647 2.453423 2.849969 15 H 5.570264 6.009425 4.920495 2.783444 2.675194 16 H 4.783357 5.922520 5.562291 3.437913 3.916839 17 S 5.977919 5.680867 4.186493 2.864943 2.271623 18 O 5.433173 5.759540 4.763711 2.934155 2.837441 19 O 7.354049 6.848172 5.008591 3.923560 2.891810 11 12 13 14 15 11 H 0.000000 12 H 1.788036 0.000000 13 C 2.799967 3.451624 0.000000 14 C 2.697638 3.931249 1.392995 0.000000 15 H 2.119508 3.707002 2.183508 1.086083 0.000000 16 H 3.732490 4.992858 2.163998 1.085365 1.819878 17 S 2.522255 2.755647 3.206558 3.024402 2.994312 18 O 2.873669 3.694385 2.551785 1.951047 2.188332 19 O 2.825902 3.025911 4.434248 4.079672 3.703096 16 17 18 19 16 H 0.000000 17 S 3.723050 0.000000 18 O 2.366086 1.481213 0.000000 19 O 4.781552 1.432391 2.623345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507908 0.6981018 0.5957353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2735112280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000143 -0.000069 -0.000060 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610059697334E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001678503 -0.000181513 0.000978642 2 6 -0.000062314 -0.000961409 0.000375742 3 6 -0.000591330 0.001037059 0.000070061 4 6 0.000861314 0.000707802 0.001040403 5 1 0.000103030 -0.000032880 0.000044666 6 1 0.000024848 0.000055992 0.000055574 7 1 0.000035536 0.000000468 0.000016213 8 1 0.000024908 0.000049157 0.000039583 9 6 -0.001423479 0.001081852 -0.002067258 10 6 0.006847800 0.002697418 -0.007304367 11 1 -0.000384391 -0.000323360 0.000332408 12 1 0.000221329 0.000136076 -0.000413449 13 6 -0.000578834 -0.002602426 -0.002011637 14 6 0.011120349 -0.003098679 -0.009026882 15 1 -0.000465305 0.000104423 0.000413524 16 1 0.000732145 -0.000277565 -0.000867887 17 16 -0.007475850 -0.004544291 0.007879677 18 8 -0.010434693 0.004913672 0.009586553 19 8 -0.000233566 0.001238205 0.000858436 ------------------------------------------------------------------- Cartesian Forces: Max 0.011120349 RMS 0.003548666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005497 at pt 68 Maximum DWI gradient std dev = 0.016255317 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.80745 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167311 1.196722 -0.120195 2 6 0 -3.057736 0.268162 -0.571501 3 6 0 -2.768806 -1.132647 -0.431438 4 6 0 -1.608511 -1.549776 0.148840 5 1 0 -2.366478 2.263459 -0.225731 6 1 0 -3.993406 0.558709 -1.043353 7 1 0 -3.503138 -1.847872 -0.803049 8 1 0 -1.382561 -2.609223 0.258603 9 6 0 -0.637489 -0.598656 0.651688 10 6 0 0.627910 -1.025382 1.071104 11 1 0 1.180668 -0.484584 1.834239 12 1 0 0.864565 -2.082350 1.102579 13 6 0 -0.932564 0.801314 0.518939 14 6 0 0.065482 1.744937 0.806916 15 1 0 0.803098 1.593293 1.590561 16 1 0 -0.045522 2.780633 0.499323 17 16 0 1.915225 -0.177241 -0.563946 18 8 0 1.360081 1.207112 -0.486613 19 8 0 3.205334 -0.642104 -0.144838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363362 0.000000 3 C 2.425825 1.437137 0.000000 4 C 2.815651 2.433936 1.362719 0.000000 5 H 1.090290 2.139767 3.426035 3.905838 0.000000 6 H 2.143340 1.087447 2.175952 3.399229 2.494308 7 H 3.394153 2.174764 1.090360 2.141160 4.304455 8 H 3.904426 3.431418 2.139652 1.088820 4.994567 9 C 2.481842 2.846956 2.449657 1.449265 3.457017 10 C 3.764333 4.237380 3.715752 2.475305 4.632992 11 H 4.225585 4.931356 4.599089 3.428516 4.937353 12 H 4.630310 4.869486 4.056665 2.703583 5.575850 13 C 1.445490 2.447379 2.831114 2.474167 2.179107 14 C 2.478999 3.719595 4.224594 3.753724 2.692518 15 H 3.450693 4.619147 4.927243 4.215839 3.714060 16 H 2.719295 4.066031 4.857608 4.617165 2.485962 17 S 4.330334 4.992873 4.782312 3.848198 4.940079 18 O 3.546387 4.517293 4.746074 4.100825 3.882160 19 O 5.678662 6.343238 6.001093 4.907465 6.284419 6 7 8 9 10 6 H 0.000000 7 H 2.467739 0.000000 8 H 4.306668 2.490704 0.000000 9 C 3.933807 3.448006 2.179915 0.000000 10 C 5.323235 4.610260 2.685275 1.399728 0.000000 11 H 6.011659 5.545438 3.683322 2.171897 1.086452 12 H 5.931282 4.771083 2.457533 2.158893 1.083595 13 C 3.445050 3.920930 3.449933 1.436874 2.465113 14 C 4.615756 5.313691 4.621275 2.451671 2.839153 15 H 5.569050 6.009547 4.920606 2.785931 2.675441 16 H 4.785665 5.922359 5.558432 3.434128 3.907198 17 S 5.973557 5.675107 4.179297 2.858620 2.247202 18 O 5.421274 5.751866 4.758345 2.923493 2.818970 19 O 7.353308 6.847679 5.008104 3.924745 2.875506 11 12 13 14 15 11 H 0.000000 12 H 1.785526 0.000000 13 C 2.801660 3.447583 0.000000 14 C 2.696256 3.920979 1.403371 0.000000 15 H 2.125915 3.708404 2.188178 1.086817 0.000000 16 H 3.734594 4.984053 2.169085 1.086095 1.822287 17 S 2.526921 2.740554 3.200017 2.999263 3.002253 18 O 2.877565 3.686683 2.536144 1.907474 2.184952 19 O 2.835636 3.018204 4.432409 4.057396 3.712054 16 17 18 19 16 H 0.000000 17 S 3.704604 0.000000 18 O 2.328896 1.493519 0.000000 19 O 4.764256 1.433921 2.634648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623401 0.7001719 0.5967488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5379877766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000017 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851354878523E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002478101 -0.000269472 0.001652519 2 6 -0.000150991 -0.001611618 0.000545860 3 6 -0.000995818 0.001631117 0.000043874 4 6 0.001320811 0.001101028 0.001652631 5 1 0.000150441 -0.000052952 0.000063522 6 1 0.000044265 0.000086208 0.000062385 7 1 0.000063130 -0.000006391 0.000008898 8 1 0.000040070 0.000075377 0.000047003 9 6 -0.002306224 0.001479238 -0.003211385 10 6 0.010449300 0.004216021 -0.010949737 11 1 -0.000614365 -0.000493009 0.000600567 12 1 0.000306581 0.000203380 -0.000582432 13 6 -0.001052239 -0.003861060 -0.003116432 14 6 0.017338812 -0.004862497 -0.014056182 15 1 -0.000707728 0.000194287 0.000706901 16 1 0.001037259 -0.000401036 -0.001223162 17 16 -0.010974017 -0.007578997 0.011608239 18 8 -0.016322867 0.008533040 0.014778789 19 8 -0.000104522 0.001617335 0.001368144 ------------------------------------------------------------------- Cartesian Forces: Max 0.017338812 RMS 0.005482876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003989 at pt 69 Maximum DWI gradient std dev = 0.008388462 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 1.07664 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.164695 1.196431 -0.118351 2 6 0 -3.057916 0.266370 -0.570915 3 6 0 -2.769902 -1.130865 -0.431403 4 6 0 -1.607115 -1.548594 0.150635 5 1 0 -2.364629 2.262797 -0.224960 6 1 0 -3.992754 0.559817 -1.042644 7 1 0 -3.502324 -1.848048 -0.803034 8 1 0 -1.382067 -2.608259 0.259126 9 6 0 -0.640041 -0.597079 0.648186 10 6 0 0.639141 -1.020852 1.059320 11 1 0 1.173189 -0.490397 1.843324 12 1 0 0.868338 -2.079760 1.095374 13 6 0 -0.933755 0.797131 0.515544 14 6 0 0.084253 1.739669 0.791493 15 1 0 0.795512 1.595658 1.601657 16 1 0 -0.032644 2.775646 0.484053 17 16 0 1.910844 -0.180423 -0.559317 18 8 0 1.346733 1.214391 -0.474592 19 8 0 3.205346 -0.640884 -0.143706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366628 0.000000 3 C 2.424992 1.433416 0.000000 4 C 2.813968 2.433013 1.365774 0.000000 5 H 1.090172 2.141507 3.424004 3.904050 0.000000 6 H 2.145087 1.087457 2.174256 3.400086 2.493900 7 H 3.395128 2.173049 1.090368 2.142656 4.304366 8 H 3.902649 3.429421 2.141403 1.088718 4.992690 9 C 2.475647 2.842160 2.446783 1.445051 3.451881 10 C 3.763608 4.240617 3.722355 2.479896 4.631885 11 H 4.223153 4.929857 4.597014 3.422728 4.937006 12 H 4.626645 4.867886 4.058108 2.702321 5.572536 13 C 1.440999 2.444209 2.825829 2.467589 2.178055 14 C 2.486099 3.728269 4.228668 3.752878 2.702566 15 H 3.446829 4.619089 4.927416 4.214784 3.710538 16 H 2.720744 4.069606 4.857105 4.614020 2.490757 17 S 4.324372 4.988821 4.777979 3.840828 4.935665 18 O 3.529498 4.506545 4.738013 4.092703 3.864671 19 O 5.675712 6.343033 6.002202 4.906155 6.281925 6 7 8 9 10 6 H 0.000000 7 H 2.468957 0.000000 8 H 4.306623 2.490300 0.000000 9 C 3.929122 3.444362 2.178719 0.000000 10 C 5.326464 4.615663 2.691738 1.408872 0.000000 11 H 6.009886 5.541376 3.677548 2.174290 1.086854 12 H 5.930321 4.770779 2.458241 2.161834 1.084029 13 C 3.441183 3.915758 3.444331 1.430972 2.464701 14 C 4.623645 5.317684 4.619306 2.450617 2.828445 15 H 5.567116 6.009413 4.921093 2.788909 2.676697 16 H 4.787815 5.922315 5.554995 3.430910 3.898156 17 S 5.969425 5.669458 4.172230 2.852837 2.223406 18 O 5.409369 5.744542 4.753667 2.913644 2.801764 19 O 7.352715 6.847247 5.007714 3.926323 2.859555 11 12 13 14 15 11 H 0.000000 12 H 1.782818 0.000000 13 C 2.803558 3.443870 0.000000 14 C 2.695426 3.910904 1.414520 0.000000 15 H 2.133698 3.710839 2.192636 1.087655 0.000000 16 H 3.737470 4.975987 2.174285 1.086937 1.824075 17 S 2.532371 2.726225 3.194164 2.974537 3.011352 18 O 2.882560 3.680365 2.520933 1.863530 2.181747 19 O 2.846155 3.011194 4.431101 4.035201 3.722326 16 17 18 19 16 H 0.000000 17 S 3.688374 0.000000 18 O 2.293294 1.506953 0.000000 19 O 4.748824 1.435441 2.646880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732014 0.7021298 0.5976650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7850928105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120130184965E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003291993 -0.000305856 0.002433592 2 6 -0.000268421 -0.002357823 0.000733948 3 6 -0.001482965 0.002269319 0.000006465 4 6 0.001826139 0.001481039 0.002334770 5 1 0.000196219 -0.000071501 0.000078725 6 1 0.000068853 0.000119221 0.000061120 7 1 0.000094609 -0.000016663 -0.000003291 8 1 0.000051556 0.000097512 0.000048207 9 6 -0.003210174 0.001654452 -0.004482109 10 6 0.014183757 0.005775544 -0.014604974 11 1 -0.000866599 -0.000681946 0.000867237 12 1 0.000398126 0.000268438 -0.000758844 13 6 -0.001579509 -0.004976503 -0.004373214 14 6 0.024027465 -0.006763517 -0.019441725 15 1 -0.000990654 0.000324801 0.000980163 16 1 0.001308768 -0.000512983 -0.001525144 17 16 -0.014519579 -0.011159430 0.015405092 18 8 -0.022618952 0.012872118 0.020309436 19 8 0.000089370 0.001983780 0.001930546 ------------------------------------------------------------------- Cartesian Forces: Max 0.024027465 RMS 0.007549945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001677 at pt 25 Maximum DWI gradient std dev = 0.005519844 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.34585 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162135 1.196217 -0.116382 2 6 0 -3.058144 0.264469 -0.570334 3 6 0 -2.771098 -1.129065 -0.431403 4 6 0 -1.605681 -1.547452 0.152489 5 1 0 -2.362876 2.262173 -0.224266 6 1 0 -3.992047 0.560933 -1.042137 7 1 0 -3.501448 -1.848273 -0.803131 8 1 0 -1.381633 -2.607391 0.259513 9 6 0 -0.642598 -0.595848 0.644608 10 6 0 0.650242 -1.016367 1.047918 11 1 0 1.165395 -0.496436 1.852151 12 1 0 0.872024 -2.077277 1.088379 13 6 0 -0.935039 0.793249 0.512045 14 6 0 0.103188 1.734353 0.776037 15 1 0 0.787210 1.598708 1.612007 16 1 0 -0.020816 2.771024 0.470266 17 16 0 1.906601 -0.183812 -0.554819 18 8 0 1.333329 1.222279 -0.462577 19 8 0 3.205451 -0.639754 -0.142550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370058 0.000000 3 C 2.424255 1.429557 0.000000 4 C 2.812411 2.432114 1.369006 0.000000 5 H 1.090045 2.143358 3.421994 3.902376 0.000000 6 H 2.146902 1.087503 2.172511 3.401053 2.493457 7 H 3.396220 2.171265 1.090345 2.144210 4.304324 8 H 3.901015 3.427377 2.143228 1.088633 4.990945 9 C 2.469736 2.837444 2.443897 1.440576 3.447112 10 C 3.763055 4.243984 3.729163 2.484558 4.631000 11 H 4.220504 4.928051 4.594651 3.416481 4.936611 12 H 4.623131 4.866346 4.059703 2.701042 5.569421 13 C 1.436338 2.441050 2.820727 2.461285 2.176835 14 C 2.493529 3.737284 4.233035 3.752237 2.713055 15 H 3.442087 4.618393 4.927254 4.213602 3.706093 16 H 2.722025 4.073209 4.856722 4.611075 2.495305 17 S 4.318717 4.984966 4.773845 3.833526 4.931586 18 O 3.512663 4.496003 4.730340 4.085033 3.847090 19 O 5.672958 6.342968 6.003499 4.904891 6.279660 6 7 8 9 10 6 H 0.000000 7 H 2.470240 0.000000 8 H 4.306603 2.489796 0.000000 9 C 3.924545 3.440573 2.177333 0.000000 10 C 5.329826 4.621144 2.698417 1.418073 0.000000 11 H 6.007839 5.536913 3.671509 2.176437 1.087429 12 H 5.929455 4.770483 2.459067 2.164636 1.084599 13 C 3.437259 3.910727 3.439124 1.425723 2.464749 14 C 4.631805 5.321877 4.617600 2.450164 2.817738 15 H 5.564419 6.008923 4.921828 2.792183 2.678727 16 H 4.789837 5.922351 5.551900 3.428241 3.889516 17 S 5.965414 5.663839 4.165255 2.847247 2.200079 18 O 5.397490 5.737537 4.749611 2.904433 2.785631 19 O 7.352202 6.846852 5.007454 3.927980 2.843966 11 12 13 14 15 11 H 0.000000 12 H 1.780020 0.000000 13 C 2.805529 3.440576 0.000000 14 C 2.694944 3.900922 1.425932 0.000000 15 H 2.142504 3.714061 2.196548 1.088638 0.000000 16 H 3.740722 4.968426 2.179253 1.087916 1.825049 17 S 2.537838 2.712131 3.188693 2.950056 3.020852 18 O 2.887932 3.674961 2.505883 1.819240 2.178037 19 O 2.856781 3.004420 4.430085 4.013007 3.733239 16 17 18 19 16 H 0.000000 17 S 3.673798 0.000000 18 O 2.258875 1.521263 0.000000 19 O 4.734739 1.436963 2.659779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835385 0.7040195 0.5985079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0227706098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165851265268E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003968252 -0.000282123 0.003182557 2 6 -0.000381119 -0.003019897 0.000944535 3 6 -0.001954321 0.002806013 -0.000000732 4 6 0.002262516 0.001760504 0.002964114 5 1 0.000233875 -0.000083771 0.000090861 6 1 0.000095254 0.000151616 0.000055803 7 1 0.000123835 -0.000029020 -0.000015659 8 1 0.000054009 0.000109898 0.000045800 9 6 -0.003786961 0.001473138 -0.005697230 10 6 0.017409654 0.007158641 -0.017827054 11 1 -0.001082827 -0.000851929 0.001049661 12 1 0.000502975 0.000327532 -0.000947327 13 6 -0.001885930 -0.005606807 -0.005630186 14 6 0.030108267 -0.008637206 -0.024469165 15 1 -0.001256290 0.000468195 0.001144266 16 1 0.001518544 -0.000601395 -0.001742254 17 16 -0.017845799 -0.014722942 0.018927132 18 8 -0.028346575 0.017201631 0.025453724 19 8 0.000262640 0.002377922 0.002471153 ------------------------------------------------------------------- Cartesian Forces: Max 0.030108267 RMS 0.009457470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004936 at pt 27 Maximum DWI gradient std dev = 0.004461588 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.61507 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159659 1.196073 -0.114336 2 6 0 -3.058394 0.262548 -0.569721 3 6 0 -2.772352 -1.127301 -0.431394 4 6 0 -1.604259 -1.546378 0.154369 5 1 0 -2.361194 2.261601 -0.223610 6 1 0 -3.991288 0.562077 -1.041757 7 1 0 -3.500536 -1.848541 -0.803283 8 1 0 -1.381294 -2.606632 0.259817 9 6 0 -0.644932 -0.595033 0.640961 10 6 0 0.661132 -1.011914 1.036741 11 1 0 1.157605 -0.502542 1.860284 12 1 0 0.875877 -2.074838 1.081201 13 6 0 -0.936194 0.789819 0.508422 14 6 0 0.122153 1.728884 0.760475 15 1 0 0.778515 1.602258 1.621180 16 1 0 -0.009772 2.766647 0.457630 17 16 0 1.902378 -0.187373 -0.550350 18 8 0 1.319918 1.230629 -0.450507 19 8 0 3.205593 -0.638626 -0.141365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373524 0.000000 3 C 2.423631 1.425705 0.000000 4 C 2.810998 2.431260 1.372292 0.000000 5 H 1.089911 2.145249 3.420071 3.900836 0.000000 6 H 2.148703 1.087579 2.170793 3.402088 2.492981 7 H 3.397392 2.169502 1.090293 2.145755 4.304345 8 H 3.899540 3.425345 2.145049 1.088564 4.989348 9 C 2.464332 2.833018 2.441141 1.436014 3.442876 10 C 3.762585 4.247334 3.735981 2.489223 4.630209 11 H 4.217661 4.925945 4.592024 3.409932 4.936096 12 H 4.619811 4.864916 4.061447 2.699882 5.566495 13 C 1.431691 2.438060 2.816040 2.455500 2.175463 14 C 2.501170 3.746390 4.237512 3.751694 2.723825 15 H 3.436549 4.617005 4.926684 4.212251 3.700778 16 H 2.723208 4.076770 4.856444 4.608312 2.499669 17 S 4.313257 4.981171 4.769772 3.826229 4.927705 18 O 3.495950 4.485645 4.723016 4.077800 3.829487 19 O 5.670343 6.342959 6.004894 4.903687 6.277515 6 7 8 9 10 6 H 0.000000 7 H 2.471595 0.000000 8 H 4.306608 2.489190 0.000000 9 C 3.920273 3.436800 2.175783 0.000000 10 C 5.333162 4.626566 2.705225 1.426967 0.000000 11 H 6.005527 5.532141 3.665338 2.178175 1.088195 12 H 5.928707 4.770271 2.460142 2.167140 1.085311 13 C 3.433442 3.906067 3.434501 1.421343 2.465119 14 C 4.640030 5.326085 4.616028 2.450163 2.806920 15 H 5.560956 6.008020 4.922686 2.795554 2.681276 16 H 4.791739 5.922440 5.549084 3.426066 3.881108 17 S 5.961414 5.658174 4.158328 2.841514 2.177021 18 O 5.385671 5.730839 4.746123 2.895683 2.770362 19 O 7.351700 6.846473 5.007347 3.929437 2.828702 11 12 13 14 15 11 H 0.000000 12 H 1.777205 0.000000 13 C 2.807440 3.437723 0.000000 14 C 2.694625 3.890922 1.437175 0.000000 15 H 2.151990 3.717807 2.199662 1.089798 0.000000 16 H 3.744035 4.961168 2.183732 1.089068 1.825115 17 S 2.542671 2.697812 3.183300 2.925663 3.030081 18 O 2.893092 3.670070 2.490763 1.774648 2.173272 19 O 2.866945 2.997490 4.429117 3.990742 3.744173 16 17 18 19 16 H 0.000000 17 S 3.660406 0.000000 18 O 2.225340 1.536215 0.000000 19 O 4.721573 1.438495 2.673098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935285 0.7058825 0.5993017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2584948543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220637675171E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004400588 -0.000210893 0.003777437 2 6 -0.000459093 -0.003448400 0.001179305 3 6 -0.002318554 0.003131820 0.000057260 4 6 0.002536109 0.001880901 0.003436155 5 1 0.000259140 -0.000087469 0.000102345 6 1 0.000119527 0.000180137 0.000051710 7 1 0.000145435 -0.000041363 -0.000023406 8 1 0.000044887 0.000109973 0.000043977 9 6 -0.003812851 0.000963150 -0.006716686 10 6 0.019681191 0.008211378 -0.020335393 11 1 -0.001218021 -0.000973386 0.001101214 12 1 0.000620828 0.000377373 -0.001142514 13 6 -0.001771738 -0.005622210 -0.006747850 14 6 0.034671016 -0.010297713 -0.028504908 15 1 -0.001451125 0.000593764 0.001153111 16 1 0.001646988 -0.000658962 -0.001859970 17 16 -0.020767448 -0.017774903 0.021939544 18 8 -0.032663002 0.020833625 0.029560134 19 8 0.000336123 0.002833179 0.002928534 ------------------------------------------------------------------- Cartesian Forces: Max 0.034671016 RMS 0.010962460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006881 at pt 28 Maximum DWI gradient std dev = 0.003721866 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.88430 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157285 1.195990 -0.112246 2 6 0 -3.058646 0.260679 -0.569043 3 6 0 -2.773629 -1.125615 -0.431337 4 6 0 -1.602889 -1.545396 0.156248 5 1 0 -2.359568 2.261090 -0.222945 6 1 0 -3.990482 0.563262 -1.041432 7 1 0 -3.499613 -1.848845 -0.803442 8 1 0 -1.381080 -2.605994 0.260090 9 6 0 -0.646881 -0.594640 0.637226 10 6 0 0.671787 -1.007476 1.025634 11 1 0 1.150063 -0.508606 1.867423 12 1 0 0.880087 -2.072389 1.073560 13 6 0 -0.937049 0.786897 0.504648 14 6 0 0.141024 1.723209 0.744778 15 1 0 0.769709 1.606141 1.628893 16 1 0 0.000643 2.762449 0.445910 17 16 0 1.898072 -0.191087 -0.545817 18 8 0 1.306574 1.239324 -0.438358 19 8 0 3.205720 -0.637423 -0.140147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376925 0.000000 3 C 2.423128 1.421973 0.000000 4 C 2.809741 2.430469 1.375538 0.000000 5 H 1.089776 2.147124 3.418281 3.899448 0.000000 6 H 2.150429 1.087671 2.169159 3.403157 2.492473 7 H 3.398620 2.167829 1.090219 2.147242 4.304445 8 H 3.898232 3.423375 2.146808 1.088508 4.987912 9 C 2.459550 2.829004 2.438610 1.431512 3.439243 10 C 3.762137 4.250569 3.742674 2.493860 4.629426 11 H 4.214651 4.923555 4.589157 3.403205 4.935420 12 H 4.616715 4.863637 4.063341 2.698954 5.563752 13 C 1.427196 2.435341 2.811902 2.450370 2.173982 14 C 2.508918 3.755397 4.241963 3.751184 2.734733 15 H 3.430317 4.614920 4.925676 4.210711 3.694677 16 H 2.724332 4.080225 4.856253 4.605730 2.503862 17 S 4.307886 4.977316 4.765631 3.818871 4.923914 18 O 3.479445 4.475485 4.716041 4.071019 3.811956 19 O 5.667804 6.342934 6.006308 4.902549 6.275402 6 7 8 9 10 6 H 0.000000 7 H 2.473025 0.000000 8 H 4.306637 2.488485 0.000000 9 C 3.916414 3.433167 2.174125 0.000000 10 C 5.336359 4.631846 2.712117 1.435332 0.000000 11 H 6.002962 5.527138 3.659132 2.179403 1.089142 12 H 5.928093 4.770208 2.461573 2.169276 1.086152 13 C 3.429844 3.901918 3.430550 1.417893 2.465675 14 C 4.648157 5.330178 4.614512 2.450467 2.795931 15 H 5.556766 6.006687 4.923575 2.798851 2.684121 16 H 4.793505 5.922559 5.546518 3.424316 3.872835 17 S 5.957327 5.652392 4.151397 2.835354 2.154002 18 O 5.373971 5.724465 4.743182 2.887263 2.755782 19 O 7.351142 6.846094 5.007414 3.930480 2.813681 11 12 13 14 15 11 H 0.000000 12 H 1.774408 0.000000 13 C 2.809185 3.435281 0.000000 14 C 2.694344 3.880834 1.447959 0.000000 15 H 2.161879 3.721849 2.201843 1.091150 0.000000 16 H 3.747221 4.954092 2.187584 1.090435 1.824269 17 S 2.546382 2.682903 3.177710 2.901273 3.038519 18 O 2.897650 3.665409 2.475438 1.729874 2.167096 19 O 2.876222 2.990114 4.427977 3.968380 3.754628 16 17 18 19 16 H 0.000000 17 S 3.647895 0.000000 18 O 2.192555 1.551610 0.000000 19 O 4.709045 1.440044 2.686608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033256 0.7077528 0.6000668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4981293938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281800268610E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004566892 -0.000113570 0.004156925 2 6 -0.000487618 -0.003583665 0.001435063 3 6 -0.002528649 0.003214144 0.000194786 4 6 0.002616078 0.001829977 0.003702445 5 1 0.000270723 -0.000083077 0.000115943 6 1 0.000138551 0.000202488 0.000053191 7 1 0.000156152 -0.000051518 -0.000023251 8 1 0.000024856 0.000098423 0.000046545 9 6 -0.003277926 0.000275092 -0.007491757 10 6 0.020872176 0.008863816 -0.022042697 11 1 -0.001255240 -0.001035287 0.001022704 12 1 0.000743682 0.000414293 -0.001330337 13 6 -0.001209244 -0.005130909 -0.007649217 14 6 0.037207684 -0.011541263 -0.031118275 15 1 -0.001545674 0.000680183 0.001016576 16 1 0.001683808 -0.000680397 -0.001878648 17 16 -0.023186240 -0.020053919 0.024331538 18 8 -0.035055324 0.023333812 0.032184820 19 8 0.000265312 0.003361379 0.003273646 ------------------------------------------------------------------- Cartesian Forces: Max 0.037207684 RMS 0.011930668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007631 at pt 19 Maximum DWI gradient std dev = 0.003120373 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.15352 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155008 1.195962 -0.110129 2 6 0 -3.058885 0.258909 -0.568268 3 6 0 -2.774907 -1.124031 -0.431195 4 6 0 -1.601593 -1.544527 0.158112 5 1 0 -2.357991 2.260647 -0.222220 6 1 0 -3.989632 0.564500 -1.041094 7 1 0 -3.498706 -1.849178 -0.803562 8 1 0 -1.381018 -2.605485 0.260386 9 6 0 -0.648342 -0.594633 0.633355 10 6 0 0.682238 -1.003035 1.014433 11 1 0 1.142940 -0.514579 1.873383 12 1 0 0.884800 -2.069894 1.065243 13 6 0 -0.937484 0.784467 0.500676 14 6 0 0.159669 1.717334 0.728975 15 1 0 0.761014 1.610226 1.635004 16 1 0 0.010480 2.758424 0.434956 17 16 0 1.893582 -0.194962 -0.541127 18 8 0 1.293399 1.248271 -0.426153 19 8 0 3.205785 -0.636070 -0.138883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380201 0.000000 3 C 2.422752 1.418434 0.000000 4 C 2.808648 2.429755 1.378682 0.000000 5 H 1.089642 2.148944 3.416656 3.898223 0.000000 6 H 2.152043 1.087769 2.167642 3.404236 2.491932 7 H 3.399890 2.166295 1.090129 2.148643 4.304631 8 H 3.897094 3.421499 2.148468 1.088460 4.986645 9 C 2.455411 2.825447 2.436351 1.427180 3.436209 10 C 3.761674 4.253639 3.749177 2.498476 4.628598 11 H 4.211500 4.920903 4.586070 3.396382 4.934567 12 H 4.613865 4.862544 4.065395 2.698341 5.561190 13 C 1.422946 2.432940 2.808357 2.445936 2.172447 14 C 2.516675 3.764165 4.246302 3.750688 2.745646 15 H 3.423490 4.612168 4.924233 4.208989 3.687888 16 H 2.725388 4.083508 4.856135 4.603347 2.507850 17 S 4.302500 4.973295 4.761306 3.811365 4.920120 18 O 3.463253 4.465582 4.709454 4.064735 3.794620 19 O 5.665269 6.342827 6.007681 4.901468 6.273238 6 7 8 9 10 6 H 0.000000 7 H 2.474525 0.000000 8 H 4.306684 2.487687 0.000000 9 C 3.913003 3.429750 2.172429 0.000000 10 C 5.339357 4.636955 2.719091 1.443071 0.000000 11 H 6.000158 5.521962 3.652946 2.180085 1.090244 12 H 5.927628 4.770353 2.463450 2.171047 1.087106 13 C 3.426522 3.898330 3.427278 1.415317 2.466294 14 C 4.656058 5.334077 4.613031 2.450962 2.784775 15 H 5.551908 6.004939 4.924438 2.801961 2.687089 16 H 4.795093 5.922694 5.544209 3.422922 3.864663 17 S 5.953063 5.646420 4.144399 2.828519 2.130752 18 O 5.362473 5.718470 4.740810 2.879099 2.741749 19 O 7.350468 6.845701 5.007672 3.930949 2.798766 11 12 13 14 15 11 H 0.000000 12 H 1.771647 0.000000 13 C 2.810696 3.433195 0.000000 14 C 2.694053 3.870656 1.458117 0.000000 15 H 2.171978 3.726021 2.203059 1.092692 0.000000 16 H 3.750211 4.947155 2.190766 1.092050 1.822573 17 S 2.548623 2.667102 3.171682 2.876888 3.045811 18 O 2.901404 3.660797 2.459871 1.685136 2.159355 19 O 2.884320 2.982070 4.426470 3.945948 3.764230 16 17 18 19 16 H 0.000000 17 S 3.636110 0.000000 18 O 2.160544 1.567278 0.000000 19 O 4.697005 1.441615 2.700090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130548 0.7096587 0.6008191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7458764063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346196083780E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004505653 -0.000010744 0.004313934 2 6 -0.000465670 -0.003442762 0.001705029 3 6 -0.002579404 0.003079970 0.000408710 4 6 0.002525076 0.001630744 0.003763475 5 1 0.000269503 -0.000072671 0.000133828 6 1 0.000150389 0.000217390 0.000062939 7 1 0.000154839 -0.000057680 -0.000013426 8 1 -0.000003231 0.000077950 0.000056039 9 6 -0.002314710 -0.000421320 -0.008043256 10 6 0.021077195 0.009105411 -0.022979567 11 1 -0.001200941 -0.001041953 0.000844226 12 1 0.000859044 0.000434913 -0.001494124 13 6 -0.000306704 -0.004351800 -0.008313620 14 6 0.037540878 -0.012164699 -0.032051823 15 1 -0.001536126 0.000718827 0.000781089 16 1 0.001626558 -0.000661358 -0.001806689 17 16 -0.025053706 -0.021509692 0.026059147 18 8 -0.035291124 0.024514513 0.033066827 19 8 0.000042481 0.003954963 0.003507263 ------------------------------------------------------------------- Cartesian Forces: Max 0.037540878 RMS 0.012315490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007771 at pt 19 Maximum DWI gradient std dev = 0.002780535 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.42275 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152811 1.195982 -0.107989 2 6 0 -3.059102 0.257269 -0.567357 3 6 0 -2.776171 -1.122560 -0.430929 4 6 0 -1.600377 -1.543785 0.159959 5 1 0 -2.356450 2.260275 -0.221371 6 1 0 -3.988741 0.565804 -1.040674 7 1 0 -3.497839 -1.849529 -0.803591 8 1 0 -1.381134 -2.605115 0.260762 9 6 0 -0.649242 -0.594958 0.629260 10 6 0 0.692573 -0.998570 1.002947 11 1 0 1.136353 -0.520467 1.878056 12 1 0 0.890142 -2.067332 1.056060 13 6 0 -0.937410 0.782470 0.496436 14 6 0 0.177936 1.711328 0.713152 15 1 0 0.752587 1.614418 1.639493 16 1 0 0.019711 2.754610 0.424682 17 16 0 1.888797 -0.199035 -0.536180 18 8 0 1.280547 1.257407 -0.413961 19 8 0 3.205741 -0.634486 -0.137550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383317 0.000000 3 C 2.422500 1.415129 0.000000 4 C 2.807722 2.429128 1.381692 0.000000 5 H 1.089515 2.150687 3.415209 3.897169 0.000000 6 H 2.153524 1.087865 2.166261 3.405315 2.491357 7 H 3.401191 2.164924 1.090029 2.149946 4.304908 8 H 3.896127 3.419737 2.150009 1.088416 4.985550 9 C 2.451881 2.822341 2.434377 1.423086 3.433727 10 C 3.761176 4.256530 3.755471 2.503100 4.627695 11 H 4.208226 4.918004 4.582769 3.389503 4.933537 12 H 4.611267 4.861664 4.067626 2.698107 5.558809 13 C 1.418985 2.430857 2.805385 2.442172 2.170904 14 C 2.524329 3.772586 4.250482 3.750225 2.756408 15 H 3.416155 4.608798 4.922381 4.207102 3.680497 16 H 2.726336 4.086556 4.856076 4.601191 2.511551 17 S 4.296978 4.968993 4.756670 3.803591 4.916241 18 O 3.447511 4.456047 4.703349 4.059038 3.777641 19 O 5.662647 6.342572 6.008957 4.900420 6.270935 6 7 8 9 10 6 H 0.000000 7 H 2.476091 0.000000 8 H 4.306748 2.486804 0.000000 9 C 3.910026 3.426589 2.170758 0.000000 10 C 5.342130 4.641903 2.726186 1.450177 0.000000 11 H 5.997129 5.516644 3.646798 2.180227 1.091484 12 H 5.927326 4.770755 2.465847 2.172497 1.088166 13 C 3.423488 3.895289 3.424641 1.413503 2.466881 14 C 4.663618 5.337746 4.611620 2.451575 2.773514 15 H 5.546447 6.002808 4.925254 2.804824 2.690074 16 H 4.796438 5.922829 5.542192 3.421835 3.856616 17 S 5.948525 5.640167 4.137245 2.820754 2.106923 18 O 5.351306 5.712953 4.739080 2.871176 2.728145 19 O 7.349619 6.845285 5.008139 3.930707 2.783758 11 12 13 14 15 11 H 0.000000 12 H 1.768923 0.000000 13 C 2.811941 3.431398 0.000000 14 C 2.693784 3.860452 1.467563 0.000000 15 H 2.182183 3.730228 2.203363 1.094405 0.000000 16 H 3.753040 4.940385 2.193300 1.093932 1.820140 17 S 2.549123 2.650108 3.164980 2.852606 3.051743 18 O 2.904302 3.656127 2.444120 1.640785 2.150086 19 O 2.891027 2.973172 4.424410 3.923537 3.772720 16 17 18 19 16 H 0.000000 17 S 3.625018 0.000000 18 O 2.129470 1.583076 0.000000 19 O 4.685388 1.443213 2.713307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228188 0.7116267 0.6015720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0046088916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410591540609E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004274724 0.000080772 0.004268043 2 6 -0.000399399 -0.003080652 0.001980797 3 6 -0.002487613 0.002781974 0.000687966 4 6 0.002309931 0.001322223 0.003643307 5 1 0.000257198 -0.000058621 0.000157439 6 1 0.000153981 0.000224224 0.000082388 7 1 0.000141553 -0.000058607 0.000007087 8 1 -0.000035577 0.000051860 0.000073772 9 6 -0.001096614 -0.001001683 -0.008419557 10 6 0.020466170 0.008951991 -0.023209763 11 1 -0.001073605 -0.001005470 0.000604357 12 1 0.000953459 0.000435980 -0.001618718 13 6 0.000770436 -0.003496587 -0.008746225 14 6 0.035667270 -0.011986950 -0.031152005 15 1 -0.001436078 0.000710669 0.000505324 16 1 0.001478625 -0.000599405 -0.001655072 17 16 -0.026331979 -0.022207609 0.027085198 18 8 -0.033297020 0.024339933 0.032057488 19 8 -0.000315462 0.004595960 0.003648174 ------------------------------------------------------------------- Cartesian Forces: Max 0.035667270 RMS 0.012117324 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= -0.0011134280 Current lowest Hessian eigenvalue = 0.0002115818 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007733 at pt 29 Maximum DWI gradient std dev = 0.002569459 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.69196 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.150659 1.196044 -0.105812 2 6 0 -3.059284 0.255782 -0.566256 3 6 0 -2.777420 -1.121203 -0.430489 4 6 0 -1.599235 -1.543187 0.161796 5 1 0 -2.354933 2.259973 -0.220311 6 1 0 -3.987812 0.567193 -1.040079 7 1 0 -3.497044 -1.849883 -0.803456 8 1 0 -1.381458 -2.604898 0.261296 9 6 0 -0.649512 -0.595567 0.624798 10 6 0 0.702934 -0.994053 0.990927 11 1 0 1.130382 -0.526340 1.881360 12 1 0 0.896245 -2.064696 1.045780 13 6 0 -0.936754 0.780817 0.491815 14 6 0 0.195610 1.705336 0.697476 15 1 0 0.744520 1.618660 1.642442 16 1 0 0.028237 2.751094 0.415055 17 16 0 1.883579 -0.203386 -0.530852 18 8 0 1.268244 1.266686 -0.401913 19 8 0 3.205534 -0.632564 -0.136108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386254 0.000000 3 C 2.422370 1.412079 0.000000 4 C 2.806968 2.428599 1.384555 0.000000 5 H 1.089395 2.152341 3.413945 3.896294 0.000000 6 H 2.154865 1.087957 2.165024 3.406392 2.490747 7 H 3.402519 2.163729 1.089926 2.151151 4.305275 8 H 3.895331 3.418104 2.151425 1.088374 4.984634 9 C 2.448899 2.819646 2.432677 1.419270 3.431731 10 C 3.760633 4.259248 3.761576 2.507786 4.626698 11 H 4.204842 4.914859 4.579238 3.382556 4.932340 12 H 4.608928 4.861017 4.070057 2.698300 5.556609 13 C 1.415323 2.429056 2.802923 2.439014 2.169391 14 C 2.531725 3.780550 4.254472 3.749843 2.766808 15 H 3.408381 4.604858 4.920158 4.205090 3.672566 16 H 2.727099 4.089296 4.856062 4.599310 2.514834 17 S 4.291170 4.964271 4.751565 3.795368 4.912184 18 O 3.432428 4.447070 4.697896 4.054083 3.761251 19 O 5.659817 6.342092 6.010088 4.899366 6.268385 6 7 8 9 10 6 H 0.000000 7 H 2.477721 0.000000 8 H 4.306834 2.485849 0.000000 9 C 3.907438 3.423690 2.169168 0.000000 10 C 5.344678 4.646727 2.733473 1.456692 0.000000 11 H 5.993875 5.511177 3.640653 2.179854 1.092857 12 H 5.927197 4.771457 2.468839 2.173691 1.089337 13 C 3.420716 3.892736 3.422567 1.412312 2.467357 14 C 4.670706 5.341167 4.610370 2.452277 2.762280 15 H 5.540440 6.000340 4.926032 2.807442 2.693041 16 H 4.797447 5.922952 5.540536 3.421034 3.848762 17 S 5.943596 5.633504 4.129797 2.811740 2.082039 18 O 5.340662 5.708083 4.738136 2.863548 2.714870 19 O 7.348524 6.844835 5.008845 3.929596 2.768372 11 12 13 14 15 11 H 0.000000 12 H 1.766225 0.000000 13 C 2.812924 3.429826 0.000000 14 C 2.693651 3.850369 1.476238 0.000000 15 H 2.192487 3.734453 2.202863 1.096255 0.000000 16 H 3.755842 4.933871 2.195243 1.096078 1.817126 17 S 2.547621 2.631553 3.157337 2.828647 3.056225 18 O 2.906422 3.651343 2.428340 1.597377 2.139524 19 O 2.896155 2.963220 4.421592 3.901317 3.779926 16 17 18 19 16 H 0.000000 17 S 3.614690 0.000000 18 O 2.099648 1.598866 0.000000 19 O 4.674199 1.444846 2.725967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327044 0.7136863 0.6023375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2761099374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471841959397E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003924068 0.000147705 0.004043407 2 6 -0.000298081 -0.002561278 0.002252506 3 6 -0.002276736 0.002374898 0.001020172 4 6 0.002021377 0.000945651 0.003369547 5 1 0.000235458 -0.000042962 0.000187584 6 1 0.000148471 0.000222541 0.000112324 7 1 0.000116758 -0.000053538 0.000039407 8 1 -0.000068213 0.000023326 0.000100092 9 6 0.000219655 -0.001401297 -0.008667335 10 6 0.019190005 0.008420193 -0.022775138 11 1 -0.000895095 -0.000939967 0.000339131 12 1 0.001013638 0.000414269 -0.001691143 13 6 0.001853913 -0.002715563 -0.008951901 14 6 0.031672492 -0.010873803 -0.028343721 15 1 -0.001267870 0.000662244 0.000244735 16 1 0.001248087 -0.000494570 -0.001435259 17 16 -0.026965993 -0.022245943 0.027339480 18 8 -0.029094115 0.022856091 0.029092613 19 8 -0.000777823 0.005262003 0.003723501 ------------------------------------------------------------------- Cartesian Forces: Max 0.031672492 RMS 0.011364245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007637 at pt 29 Maximum DWI gradient std dev = 0.002593697 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 2.96115 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.148506 1.196142 -0.103578 2 6 0 -3.059420 0.254466 -0.564881 3 6 0 -2.778653 -1.119955 -0.429796 4 6 0 -1.598147 -1.542752 0.163633 5 1 0 -2.353428 2.259746 -0.218903 6 1 0 -3.986857 0.568691 -1.039176 7 1 0 -3.496371 -1.850218 -0.803035 8 1 0 -1.382031 -2.604853 0.262099 9 6 0 -0.649045 -0.596423 0.619736 10 6 0 0.713518 -0.989456 0.978035 11 1 0 1.125098 -0.532345 1.883192 12 1 0 0.903274 -2.061999 1.034085 13 6 0 -0.935424 0.779405 0.486640 14 6 0 0.212342 1.699608 0.682249 15 1 0 0.736843 1.622935 1.644024 16 1 0 0.035862 2.748029 0.406104 17 16 0 1.877728 -0.208156 -0.524979 18 8 0 1.256871 1.276071 -0.390243 19 8 0 3.205087 -0.630142 -0.134484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388999 0.000000 3 C 2.422356 1.409294 0.000000 4 C 2.806392 2.428176 1.387266 0.000000 5 H 1.089287 2.153897 3.412868 3.895609 0.000000 6 H 2.156055 1.088041 2.163938 3.407473 2.490102 7 H 3.403864 2.162715 1.089822 2.152263 4.305732 8 H 3.894711 3.416612 2.152718 1.088330 4.983904 9 C 2.446397 2.817310 2.431221 1.415756 3.430151 10 C 3.760041 4.261806 3.767529 2.512605 4.625595 11 H 4.201358 4.911448 4.575420 3.375481 4.930995 12 H 4.606856 4.860622 4.072712 2.698965 5.554599 13 C 1.411948 2.427471 2.800878 2.436380 2.167933 14 C 2.538623 3.787901 4.258242 3.749630 2.776509 15 H 3.400221 4.600389 4.917609 4.203012 3.664123 16 H 2.727562 4.091631 4.856081 4.597780 2.517491 17 S 4.284880 4.958936 4.745769 3.786429 4.907841 18 O 3.418357 4.438980 4.693395 4.050145 3.745829 19 O 5.656609 6.341279 6.011012 4.898244 6.265434 6 7 8 9 10 6 H 0.000000 7 H 2.479407 0.000000 8 H 4.306951 2.484838 0.000000 9 C 3.905185 3.421045 2.167710 0.000000 10 C 5.347008 4.651482 2.741058 1.462679 0.000000 11 H 5.990376 5.505504 3.634409 2.178993 1.094376 12 H 5.927253 4.772498 2.472503 2.174694 1.090641 13 C 3.418152 3.890582 3.420977 1.411605 2.467661 14 C 4.677130 5.344331 4.609440 2.453090 2.751314 15 H 5.533926 5.997581 4.926818 2.809875 2.696048 16 H 4.797981 5.923054 5.539360 3.420540 3.841239 17 S 5.938119 5.626244 4.121853 2.801018 2.055447 18 O 5.330871 5.704156 4.738241 2.856363 2.701857 19 O 7.347090 6.844347 5.009831 3.927380 2.752220 11 12 13 14 15 11 H 0.000000 12 H 1.763528 0.000000 13 C 2.813680 3.428423 0.000000 14 C 2.693882 3.840685 1.484049 0.000000 15 H 2.202992 3.738779 2.201716 1.098176 0.000000 16 H 3.758867 4.927793 2.196671 1.098449 1.813741 17 S 2.543784 2.610933 3.148408 2.805437 3.059263 18 O 2.907962 3.646431 2.412832 1.555849 2.128142 19 O 2.899471 2.951967 4.417742 3.879601 3.785719 16 17 18 19 16 H 0.000000 17 S 3.605332 0.000000 18 O 2.071640 1.614481 0.000000 19 O 4.663503 1.446527 2.737627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427792 0.7158754 0.6031272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5608026160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527053679622E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003485674 0.000180055 0.003657947 2 6 -0.000174113 -0.001947102 0.002507103 3 6 -0.001969936 0.001906747 0.001393831 4 6 0.001706206 0.000539215 0.002962589 5 1 0.000205319 -0.000027297 0.000224276 6 1 0.000132615 0.000211611 0.000153315 7 1 0.000080772 -0.000042237 0.000085368 8 1 -0.000097133 -0.000004808 0.000134332 9 6 0.001504293 -0.001601920 -0.008816366 10 6 0.017340061 0.007509848 -0.021662465 11 1 -0.000687443 -0.000859125 0.000079440 12 1 0.001025695 0.000365842 -0.001698786 13 6 0.002795101 -0.002090135 -0.008919535 14 6 0.025766754 -0.008780864 -0.023690706 15 1 -0.001057007 0.000583112 0.000043980 16 1 0.000949301 -0.000352146 -0.001159930 17 16 -0.026860303 -0.021700931 0.026689785 18 8 -0.022841023 0.020183222 0.024252141 19 8 -0.001304830 0.005926913 0.003763682 ------------------------------------------------------------------- Cartesian Forces: Max 0.026860303 RMS 0.010124099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002953973 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 3.23025 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146298 1.196266 -0.101264 2 6 0 -3.059493 0.253351 -0.563096 3 6 0 -2.779870 -1.118814 -0.428712 4 6 0 -1.597079 -1.542517 0.165476 5 1 0 -2.351930 2.259600 -0.216922 6 1 0 -3.985912 0.570327 -1.037729 7 1 0 -3.495916 -1.850494 -0.802097 8 1 0 -1.382909 -2.605019 0.263349 9 6 0 -0.647654 -0.597508 0.613702 10 6 0 0.724543 -0.984795 0.963846 11 1 0 1.120602 -0.538740 1.883374 12 1 0 0.911403 -2.059320 1.020542 13 6 0 -0.933290 0.778119 0.480656 14 6 0 0.227511 1.694584 0.668016 15 1 0 0.729537 1.627259 1.644512 16 1 0 0.042225 2.745671 0.397972 17 16 0 1.870967 -0.213568 -0.518361 18 8 0 1.247104 1.285508 -0.379370 19 8 0 3.204286 -0.626952 -0.132549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391511 0.000000 3 C 2.422443 1.406799 0.000000 4 C 2.806015 2.427882 1.389812 0.000000 5 H 1.089193 2.155346 3.411989 3.895140 0.000000 6 H 2.157069 1.088119 2.163016 3.408568 2.489431 7 H 3.405199 2.161886 1.089722 2.153283 4.306275 8 H 3.894287 3.415293 2.153893 1.088283 4.983390 9 C 2.444327 2.815276 2.429965 1.412570 3.428930 10 C 3.759417 4.264210 3.773339 2.517614 4.624392 11 H 4.197817 4.907730 4.571204 3.368164 4.929546 12 H 4.605087 4.860491 4.075584 2.700131 5.552813 13 C 1.408853 2.426013 2.799136 2.434195 2.166550 14 C 2.544618 3.794362 4.261732 3.749733 2.784937 15 H 3.391742 4.595422 4.914785 4.200972 3.655165 16 H 2.727549 4.093405 4.856117 4.596730 2.519194 17 S 4.277853 4.952721 4.738965 3.776385 4.903090 18 O 3.405948 4.432367 4.690385 4.047710 3.732063 19 O 5.652774 6.339970 6.011635 4.896956 6.261856 6 7 8 9 10 6 H 0.000000 7 H 2.481127 0.000000 8 H 4.307116 2.483804 0.000000 9 C 3.903207 3.418633 2.166436 0.000000 10 C 5.349121 4.656207 2.749032 1.468168 0.000000 11 H 5.986598 5.499517 3.627885 2.177671 1.096065 12 H 5.927497 4.773896 2.476893 2.175563 1.092124 13 C 3.415725 3.888716 3.419796 1.411254 2.467741 14 C 4.682569 5.347216 4.609099 2.454089 2.741100 15 H 5.526933 5.994590 4.927699 2.812262 2.699288 16 H 4.797838 5.923119 5.538864 3.420427 3.834338 17 S 5.931886 5.618137 4.113128 2.787908 2.026331 18 O 5.322535 5.701705 4.739858 2.849921 2.689159 19 O 7.345187 6.843833 5.011171 3.923672 2.734823 11 12 13 14 15 11 H 0.000000 12 H 1.760797 0.000000 13 C 2.814286 3.427161 0.000000 14 C 2.694892 3.831942 1.490795 0.000000 15 H 2.213942 3.743431 2.200135 1.100049 0.000000 16 H 3.762535 4.922500 2.197664 1.100926 1.810277 17 S 2.537147 2.587622 3.137728 2.783789 3.060968 18 O 2.909277 3.641473 2.398167 1.517870 2.116782 19 O 2.900597 2.939150 4.412457 3.858966 3.789960 16 17 18 19 16 H 0.000000 17 S 3.597369 0.000000 18 O 2.046477 1.629648 0.000000 19 O 4.653458 1.448266 2.747542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530492 0.7182407 0.6039511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8561863800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573925984061E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002976931 0.000172238 0.003124006 2 6 -0.000046951 -0.001304051 0.002724548 3 6 -0.001592983 0.001420447 0.001794811 4 6 0.001408857 0.000139816 0.002433183 5 1 0.000167172 -0.000012982 0.000265706 6 1 0.000104378 0.000190095 0.000205590 7 1 0.000033750 -0.000025293 0.000147677 8 1 -0.000117911 -0.000029771 0.000173869 9 6 0.002633192 -0.001614616 -0.008867610 10 6 0.014942215 0.006194286 -0.019784008 11 1 -0.000473952 -0.000775588 -0.000145021 12 1 0.000973507 0.000285387 -0.001626831 13 6 0.003469701 -0.001639177 -0.008616901 14 6 0.018479001 -0.005854271 -0.017590459 15 1 -0.000830079 0.000485433 -0.000068696 16 1 0.000609372 -0.000187047 -0.000848919 17 16 -0.025858741 -0.020587548 0.024918361 18 8 -0.015034051 0.016587867 0.017959876 19 8 -0.001843410 0.006554775 0.003800818 ------------------------------------------------------------------- Cartesian Forces: Max 0.025858741 RMS 0.008546750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006471 at pt 29 Maximum DWI gradient std dev = 0.003680531 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 3.49915 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.143998 1.196397 -0.098883 2 6 0 -3.059485 0.252488 -0.560703 3 6 0 -2.781055 -1.117795 -0.427008 4 6 0 -1.595975 -1.542548 0.167278 5 1 0 -2.350483 2.259548 -0.214020 6 1 0 -3.985091 0.572093 -1.035329 7 1 0 -3.495878 -1.850646 -0.800187 8 1 0 -1.384154 -2.605454 0.265318 9 6 0 -0.645063 -0.598812 0.606163 10 6 0 0.736067 -0.980269 0.948053 11 1 0 1.117054 -0.545922 1.881675 12 1 0 0.920636 -2.056927 1.004786 13 6 0 -0.930184 0.776841 0.473559 14 6 0 0.240060 1.690991 0.655711 15 1 0 0.722583 1.631668 1.644309 16 1 0 0.046718 2.744417 0.390998 17 16 0 1.862991 -0.219889 -0.510860 18 8 0 1.240101 1.294851 -0.369997 19 8 0 3.202957 -0.622583 -0.130093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393686 0.000000 3 C 2.422601 1.404662 0.000000 4 C 2.805885 2.427751 1.392123 0.000000 5 H 1.089120 2.156655 3.411334 3.894946 0.000000 6 H 2.157849 1.088193 2.162286 3.409670 2.488773 7 H 3.406447 2.161241 1.089635 2.154192 4.306880 8 H 3.894107 3.414217 2.154942 1.088231 4.983151 9 C 2.442677 2.813489 2.428837 1.409784 3.428028 10 C 3.758819 4.266410 3.778869 2.522734 4.623161 11 H 4.194371 4.903688 4.566433 3.360498 4.928125 12 H 4.603714 4.860609 4.078544 2.701729 5.551366 13 C 1.406080 2.424576 2.797569 2.432417 2.165279 14 C 2.549072 3.799468 4.264821 3.750383 2.791165 15 H 3.383115 4.590018 4.911760 4.199165 3.645732 16 H 2.726827 4.094380 4.856142 4.596364 2.519468 17 S 4.269842 4.945341 4.730796 3.764804 4.897866 18 O 3.396369 4.428243 4.689755 4.047570 3.721192 19 O 5.647972 6.337930 6.011804 4.895356 6.257349 6 7 8 9 10 6 H 0.000000 7 H 2.482798 0.000000 8 H 4.307361 2.482823 0.000000 9 C 3.901449 3.416439 2.165420 0.000000 10 C 5.350978 4.660821 2.757298 1.473064 0.000000 11 H 5.982538 5.493071 3.620818 2.175956 1.097934 12 H 5.927898 4.775571 2.481886 2.176330 1.093836 13 C 3.413374 3.887017 3.418972 1.411134 2.467584 14 C 4.686518 5.349773 4.609763 2.455422 2.732603 15 H 5.519543 5.991452 4.928810 2.814826 2.703178 16 H 4.796758 5.923133 5.539341 3.420824 3.828681 17 S 5.924725 5.608971 4.103331 2.771581 1.994132 18 O 5.316735 5.701641 4.743703 2.844766 2.677214 19 O 7.342665 6.843358 5.012955 3.917895 2.715858 11 12 13 14 15 11 H 0.000000 12 H 1.758024 0.000000 13 C 2.814903 3.426073 0.000000 14 C 2.697386 3.825170 1.496102 0.000000 15 H 2.225725 3.748859 2.198414 1.101669 0.000000 16 H 3.767501 4.918675 2.198296 1.103249 1.807150 17 S 2.527240 2.561234 3.124800 2.765186 3.061625 18 O 2.910947 3.636825 2.385384 1.486299 2.106823 19 O 2.898979 2.924770 4.405183 3.840426 3.792414 16 17 18 19 16 H 0.000000 17 S 3.591560 0.000000 18 O 2.025961 1.643858 0.000000 19 O 4.644358 1.450053 2.754434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633090 0.7208185 0.6048075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1523681330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611417130303E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002420527 0.000127754 0.002466708 2 6 0.000049660 -0.000717841 0.002874208 3 6 -0.001189538 0.000961845 0.002193678 4 6 0.001174787 -0.000209109 0.001791740 5 1 0.000121936 -0.000001664 0.000305287 6 1 0.000061617 0.000156631 0.000267545 7 1 -0.000023150 -0.000005246 0.000228118 8 1 -0.000125185 -0.000048346 0.000211196 9 6 0.003445809 -0.001470504 -0.008772951 10 6 0.012003238 0.004441396 -0.017005465 11 1 -0.000284655 -0.000701092 -0.000299093 12 1 0.000840442 0.000168171 -0.001459665 13 6 0.003786797 -0.001323137 -0.008009387 14 6 0.011013231 -0.002615590 -0.011118433 15 1 -0.000615804 0.000385787 -0.000092124 16 1 0.000281136 -0.000030261 -0.000542071 17 16 -0.023763096 -0.018840407 0.021756705 18 8 -0.006884469 0.012633726 0.011339407 19 8 -0.002313282 0.007087885 0.003864598 ------------------------------------------------------------------- Cartesian Forces: Max 0.023763096 RMS 0.006898236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004942 at pt 33 Maximum DWI gradient std dev = 0.004419662 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26845 NET REACTION COORDINATE UP TO THIS POINT = 3.76759 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141635 1.196508 -0.096563 2 6 0 -3.059411 0.251935 -0.557487 3 6 0 -2.782171 -1.116944 -0.424386 4 6 0 -1.594756 -1.542928 0.168854 5 1 0 -2.349229 2.259600 -0.209829 6 1 0 -3.984678 0.573869 -1.031363 7 1 0 -3.496618 -1.850587 -0.796547 8 1 0 -1.385747 -2.606209 0.268261 9 6 0 -0.641064 -0.600284 0.596631 10 6 0 0.747527 -0.976554 0.931135 11 1 0 1.114556 -0.554367 1.878138 12 1 0 0.930269 -2.055509 0.987197 13 6 0 -0.926009 0.775505 0.465190 14 6 0 0.248798 1.689672 0.646388 15 1 0 0.716008 1.636191 1.643907 16 1 0 0.048708 2.744675 0.385600 17 16 0 1.853754 -0.227219 -0.502749 18 8 0 1.237293 1.303816 -0.362884 19 8 0 3.200918 -0.616541 -0.126836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395343 0.000000 3 C 2.422770 1.402999 0.000000 4 C 2.806071 2.427822 1.394041 0.000000 5 H 1.089077 2.157763 3.410941 3.895106 0.000000 6 H 2.158318 1.088264 2.161780 3.410730 2.488232 7 H 3.407454 2.160763 1.089573 2.154932 4.307478 8 H 3.894242 3.413503 2.155846 1.088179 4.983269 9 C 2.441453 2.811880 2.427705 1.407516 3.427410 10 C 3.758407 4.268250 3.783638 2.527478 4.622163 11 H 4.191394 4.899428 4.560985 3.352503 4.927050 12 H 4.602906 4.860853 4.081138 2.703364 5.550508 13 C 1.403765 2.423097 2.796077 2.431085 2.164196 14 C 2.551344 3.802716 4.267367 3.751858 2.794221 15 H 3.374712 4.584330 4.908650 4.197882 3.636022 16 H 2.725234 4.094333 4.856135 4.596900 2.517923 17 S 4.260883 4.936779 4.721182 3.751582 4.892355 18 O 3.391106 4.427865 4.692542 4.050580 3.714847 19 O 5.641891 6.334937 6.011347 4.893273 6.251656 6 7 8 9 10 6 H 0.000000 7 H 2.484216 0.000000 8 H 4.307710 2.482047 0.000000 9 C 3.899840 3.414438 2.164744 0.000000 10 C 5.352474 4.664931 2.765147 1.477043 0.000000 11 H 5.978319 5.486078 3.612932 2.174068 1.099894 12 H 5.928315 4.777140 2.486780 2.176995 1.095755 13 C 3.411127 3.885405 3.418499 1.411123 2.467294 14 C 4.688516 5.351975 4.611867 2.457281 2.727375 15 H 5.511991 5.988293 4.930288 2.817845 2.708408 16 H 4.794620 5.923110 5.541064 3.421851 3.825376 17 S 5.916796 5.598940 4.092484 2.751715 1.959915 18 O 5.314948 5.705106 4.750472 2.841565 2.667291 19 O 7.339485 6.843126 5.015215 3.909539 2.695930 11 12 13 14 15 11 H 0.000000 12 H 1.755324 0.000000 13 C 2.815828 3.425332 0.000000 14 C 2.702306 3.821902 1.499568 0.000000 15 H 2.238805 3.755771 2.196900 1.102810 0.000000 16 H 3.774570 4.917400 2.198644 1.105023 1.804816 17 S 2.514371 2.532866 3.109573 2.751522 3.061845 18 O 2.913775 3.633461 2.375856 1.464458 2.099862 19 O 2.894251 2.909904 4.395430 3.825115 3.792770 16 17 18 19 16 H 0.000000 17 S 3.588803 0.000000 18 O 2.012222 1.656398 0.000000 19 O 4.636463 1.451803 2.756684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729086 0.7235712 0.6056618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272390614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640334879396E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001881086 0.000066765 0.001762496 2 6 0.000068574 -0.000295973 0.002925374 3 6 -0.000845457 0.000581433 0.002526030 4 6 0.001033428 -0.000456623 0.001076825 5 1 0.000074673 0.000004266 0.000327827 6 1 0.000006115 0.000113190 0.000332467 7 1 -0.000084569 0.000012124 0.000320743 8 1 -0.000114179 -0.000057065 0.000230056 9 6 0.003738114 -0.001226411 -0.008414680 10 6 0.008670849 0.002327951 -0.013349484 11 1 -0.000157287 -0.000643227 -0.000345659 12 1 0.000625787 0.000021581 -0.001198633 13 6 0.003731611 -0.001058029 -0.007134870 14 6 0.005239156 -0.000005309 -0.006019350 15 1 -0.000443699 0.000304498 -0.000064105 16 1 0.000043049 0.000076814 -0.000306512 17 16 -0.020515391 -0.016390564 0.017167305 18 8 -0.000347832 0.009178318 0.006204033 19 8 -0.002604029 0.007446262 0.003960137 ------------------------------------------------------------------- Cartesian Forces: Max 0.020515391 RMS 0.005442050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003012 at pt 33 Maximum DWI gradient std dev = 0.004165210 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 4.03563 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139277 1.196575 -0.094529 2 6 0 -3.059369 0.251662 -0.553315 3 6 0 -2.783242 -1.116311 -0.420615 4 6 0 -1.593342 -1.543693 0.169861 5 1 0 -2.348355 2.259727 -0.204310 6 1 0 -3.985124 0.575406 -1.025166 7 1 0 -3.498595 -1.850288 -0.790286 8 1 0 -1.387474 -2.607269 0.272084 9 6 0 -0.635892 -0.601822 0.585083 10 6 0 0.757576 -0.974834 0.914815 11 1 0 1.112697 -0.564517 1.873624 12 1 0 0.938605 -2.056140 0.969396 13 6 0 -0.920880 0.774164 0.455692 14 6 0 0.253795 1.690786 0.639977 15 1 0 0.709766 1.640920 1.643579 16 1 0 0.048375 2.746416 0.381551 17 16 0 1.843763 -0.235236 -0.494964 18 8 0 1.239210 1.312249 -0.357860 19 8 0 3.198112 -0.608447 -0.122512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396393 0.000000 3 C 2.422904 1.401858 0.000000 4 C 2.806602 2.428069 1.395413 0.000000 5 H 1.089063 2.158627 3.410799 3.895645 0.000000 6 H 2.158491 1.088336 2.161460 3.411640 2.487922 7 H 3.408108 2.160387 1.089546 2.155429 4.307975 8 H 3.894720 3.413210 2.156607 1.088129 4.983763 9 C 2.440547 2.810272 2.426363 1.405788 3.426972 10 C 3.758397 4.269516 3.786922 2.530883 4.621865 11 H 4.189321 4.895133 4.554816 3.344285 4.926768 12 H 4.602765 4.860905 4.082591 2.704184 5.550532 13 C 1.402021 2.421619 2.794673 2.430301 2.163373 14 C 2.551576 3.804219 4.269454 3.754301 2.794226 15 H 3.366825 4.578511 4.905540 4.197369 3.626254 16 H 2.722954 4.093390 4.856149 4.598378 2.514838 17 S 4.251474 4.927593 4.710731 3.737344 4.887041 18 O 3.390708 4.431798 4.699144 4.056876 3.713747 19 O 5.634413 6.330991 6.010273 4.890623 6.244710 6 7 8 9 10 6 H 0.000000 7 H 2.485130 0.000000 8 H 4.308139 2.481629 0.000000 9 C 3.898220 3.412533 2.164408 0.000000 10 C 5.353500 4.667845 2.771134 1.479734 0.000000 11 H 5.974126 5.478471 3.603973 2.172393 1.101720 12 H 5.928441 4.777824 2.490106 2.177562 1.097713 13 C 3.409110 3.883919 3.418408 1.411134 2.467186 14 C 4.688838 5.353998 4.615451 2.459798 2.726695 15 H 5.504499 5.985194 4.932193 2.821542 2.715797 16 H 4.791789 5.923166 5.543969 3.423499 3.825577 17 S 5.908821 5.588953 4.081151 2.729391 1.927248 18 O 5.318073 5.712743 4.760139 2.840566 2.661282 19 O 7.335882 6.843535 5.017828 3.898759 2.677033 11 12 13 14 15 11 H 0.000000 12 H 1.752962 0.000000 13 C 2.817452 3.425230 0.000000 14 C 2.710349 3.823211 1.501339 0.000000 15 H 2.253714 3.764990 2.195757 1.103455 0.000000 16 H 3.784355 4.919616 2.198802 1.106045 1.803406 17 S 2.500618 2.505864 3.092876 2.743292 3.062560 18 O 2.918523 3.632908 2.370104 1.452588 2.096209 19 O 2.887117 2.897146 4.383153 3.812724 3.790857 16 17 18 19 16 H 0.000000 17 S 3.589142 0.000000 18 O 2.005405 1.667030 0.000000 19 O 4.629258 1.453365 2.753499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809900 0.7263625 0.6064478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6573949109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662607977410E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001451364 0.000017181 0.001124673 2 6 -0.000017738 -0.000093198 0.002884832 3 6 -0.000667976 0.000303415 0.002707541 4 6 0.000942565 -0.000577828 0.000370120 5 1 0.000036627 0.000003240 0.000314816 6 1 -0.000051699 0.000069188 0.000389183 7 1 -0.000140222 0.000021142 0.000404951 8 1 -0.000086345 -0.000055311 0.000210872 9 6 0.003415091 -0.000965021 -0.007652198 10 6 0.005377939 0.000189120 -0.009305540 11 1 -0.000112348 -0.000597981 -0.000285926 12 1 0.000369697 -0.000121211 -0.000888159 13 6 0.003407019 -0.000784782 -0.006159093 14 6 0.002214940 0.001301482 -0.003299420 15 1 -0.000328734 0.000251347 -0.000039913 16 1 -0.000059075 0.000117551 -0.000192692 17 16 -0.016484860 -0.013375808 0.011800830 18 8 0.003370830 0.006722906 0.003583969 19 8 -0.002637075 0.007574566 0.004031153 ------------------------------------------------------------------- Cartesian Forces: Max 0.016484860 RMS 0.004224615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001743 at pt 33 Maximum DWI gradient std dev = 0.003466353 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26815 NET REACTION COORDINATE UP TO THIS POINT = 4.30378 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136901 1.196591 -0.092975 2 6 0 -3.059567 0.251521 -0.548069 3 6 0 -2.784502 -1.115924 -0.415609 4 6 0 -1.591736 -1.544811 0.169934 5 1 0 -2.347870 2.259855 -0.197982 6 1 0 -3.986884 0.576538 -1.016129 7 1 0 -3.502253 -1.849833 -0.780755 8 1 0 -1.388998 -2.608560 0.276076 9 6 0 -0.630264 -0.603368 0.572056 10 6 0 0.764879 -0.976187 0.901015 11 1 0 1.110458 -0.576721 1.869526 12 1 0 0.943854 -2.059707 0.953229 13 6 0 -0.915005 0.772932 0.445222 14 6 0 0.256712 1.693506 0.634991 15 1 0 0.703596 1.646059 1.643195 16 1 0 0.046974 2.749050 0.377566 17 16 0 1.833764 -0.243380 -0.488596 18 8 0 1.245159 1.320277 -0.353637 19 8 0 3.194653 -0.598016 -0.116920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396989 0.000000 3 C 2.423056 1.401111 0.000000 4 C 2.807421 2.428346 1.396244 0.000000 5 H 1.089066 2.159277 3.410849 3.896484 0.000000 6 H 2.158498 1.088409 2.161197 3.412272 2.487828 7 H 3.408507 2.160047 1.089550 2.155672 4.308335 8 H 3.895475 3.413221 2.157272 1.088085 4.984538 9 C 2.439687 2.808385 2.424652 1.404438 3.426539 10 C 3.758897 4.270070 3.788289 2.532083 4.622658 11 H 4.188244 4.890793 4.547890 3.335816 4.927554 12 H 4.603159 4.860355 4.082289 2.703310 5.551518 13 C 1.400776 2.420257 2.793533 2.430162 2.162811 14 C 2.550734 3.804820 4.271492 3.757624 2.792569 15 H 3.359276 4.572502 4.902454 4.197702 3.616369 16 H 2.720451 4.092072 4.856379 4.600623 2.511145 17 S 4.242194 4.918653 4.700537 3.723095 4.882285 18 O 3.394344 4.439674 4.709255 4.065812 3.717108 19 O 5.625537 6.326364 6.008972 4.887558 6.236471 6 7 8 9 10 6 H 0.000000 7 H 2.485466 0.000000 8 H 4.308556 2.481613 0.000000 9 C 3.896332 3.410585 2.164272 0.000000 10 C 5.354030 4.669049 2.773873 1.481092 0.000000 11 H 5.969917 5.470092 3.593707 2.171233 1.103183 12 H 5.927929 4.776883 2.490376 2.178088 1.099443 13 C 3.407427 3.882753 3.418738 1.411158 2.467626 14 C 4.688488 5.356249 4.620059 2.462989 2.730616 15 H 5.496952 5.982137 4.934546 2.826030 2.725943 16 H 4.788967 5.923550 5.547639 3.425666 3.829723 17 S 5.901737 5.580244 4.070011 2.706660 1.900142 18 O 5.326004 5.724504 4.771905 2.841572 2.660558 19 O 7.332301 6.845164 5.020616 3.886478 2.661392 11 12 13 14 15 11 H 0.000000 12 H 1.751173 0.000000 13 C 2.820055 3.425971 0.000000 14 C 2.721560 3.828845 1.502128 0.000000 15 H 2.271016 3.777100 2.194848 1.103826 0.000000 16 H 3.797064 4.925437 2.198869 1.106540 1.802653 17 S 2.488981 2.483917 3.075815 2.738808 3.064603 18 O 2.925611 3.636341 2.367291 1.446967 2.094460 19 O 2.879286 2.889265 4.368615 3.801045 3.786719 16 17 18 19 16 H 0.000000 17 S 3.591308 0.000000 18 O 2.002922 1.676214 0.000000 19 O 4.621174 1.454624 2.745253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871972 0.7290325 0.6071003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8347277437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679911555706E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001160247 -0.000015940 0.000603731 2 6 -0.000192191 -0.000044598 0.002799175 3 6 -0.000703219 0.000109409 0.002695316 4 6 0.000790977 -0.000598351 -0.000236843 5 1 0.000018376 -0.000002510 0.000259726 6 1 -0.000098854 0.000037077 0.000429136 7 1 -0.000181306 0.000023321 0.000454199 8 1 -0.000052322 -0.000047966 0.000148169 9 6 0.002644682 -0.000761448 -0.006463111 10 6 0.002661838 -0.001478632 -0.005710228 11 1 -0.000123513 -0.000549170 -0.000181520 12 1 0.000139402 -0.000218269 -0.000599756 13 6 0.002952434 -0.000535758 -0.005239033 14 6 0.001187526 0.001512498 -0.002297349 15 1 -0.000258525 0.000214448 -0.000038399 16 1 -0.000058245 0.000108839 -0.000178032 17 16 -0.012356517 -0.010211524 0.006842048 18 8 0.004894741 0.004989662 0.002731840 19 8 -0.002425532 0.007468912 0.003980932 ------------------------------------------------------------------- Cartesian Forces: Max 0.012356517 RMS 0.003228496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001006 at pt 33 Maximum DWI gradient std dev = 0.003491585 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.57197 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134445 1.196542 -0.092093 2 6 0 -3.060295 0.251385 -0.541641 3 6 0 -2.786398 -1.115796 -0.409509 4 6 0 -1.590199 -1.546210 0.168822 5 1 0 -2.347461 2.259896 -0.191985 6 1 0 -3.990272 0.577354 -1.003906 7 1 0 -3.507886 -1.849312 -0.768075 8 1 0 -1.390082 -2.610011 0.278964 9 6 0 -0.625117 -0.604964 0.558655 10 6 0 0.768813 -0.980831 0.890722 11 1 0 1.107025 -0.590743 1.866732 12 1 0 0.945183 -2.066222 0.939760 13 6 0 -0.908671 0.771849 0.433988 14 6 0 0.259153 1.696696 0.630050 15 1 0 0.697309 1.651568 1.642499 16 1 0 0.045925 2.751753 0.372237 17 16 0 1.824513 -0.251048 -0.484306 18 8 0 1.254239 1.327757 -0.349100 19 8 0 3.190845 -0.585194 -0.110072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397359 0.000000 3 C 2.423365 1.400593 0.000000 4 C 2.808374 2.428433 1.396644 0.000000 5 H 1.089071 2.159747 3.411052 3.897444 0.000000 6 H 2.158446 1.088486 2.160874 3.412501 2.487768 7 H 3.408887 2.159754 1.089569 2.155730 4.308602 8 H 3.896358 3.413297 2.157863 1.088050 4.985415 9 C 2.438641 2.806079 2.422690 1.403316 3.425982 10 C 3.759759 4.269905 3.787920 2.530954 4.624471 11 H 4.187901 4.886307 4.540451 3.327286 4.929293 12 H 4.603744 4.858982 4.080261 2.700540 5.553165 13 C 1.399875 2.419137 2.792946 2.430677 2.162462 14 C 2.549698 3.805328 4.273894 3.761551 2.790587 15 H 3.351820 4.566243 4.899516 4.198833 3.606386 16 H 2.718143 4.090919 4.857068 4.603342 2.507702 17 S 4.233521 4.910914 4.691896 3.710024 4.878080 18 O 3.400949 4.450938 4.722430 4.076610 3.723683 19 O 5.615480 6.321619 6.008213 4.884640 6.226883 6 7 8 9 10 6 H 0.000000 7 H 2.485361 0.000000 8 H 4.308833 2.481944 0.000000 9 C 3.894065 3.408661 2.164166 0.000000 10 C 5.354106 4.668621 2.772959 1.481413 0.000000 11 H 5.965522 5.461099 3.582457 2.170618 1.104152 12 H 5.926639 4.774261 2.487131 2.178614 1.100720 13 C 3.406117 3.882185 3.419469 1.411226 2.468693 14 C 4.688321 5.359058 4.625037 2.466712 2.738039 15 H 5.489154 5.979189 4.937357 2.831160 2.738578 16 H 4.786718 5.924498 5.551516 3.428206 3.837132 17 S 5.896436 5.573998 4.059669 2.685835 1.880901 18 O 5.338237 5.739960 4.784654 2.844540 2.665029 19 O 7.329317 6.848646 5.023557 3.874164 2.650350 11 12 13 14 15 11 H 0.000000 12 H 1.750002 0.000000 13 C 2.823551 3.427423 0.000000 14 C 2.735077 3.837461 1.502529 0.000000 15 H 2.290438 3.791734 2.193986 1.104115 0.000000 16 H 3.812050 4.933926 2.198883 1.106833 1.802297 17 S 2.481443 2.469017 3.059392 2.736028 3.068198 18 O 2.934659 3.643593 2.366525 1.443970 2.093202 19 O 2.872297 2.887662 4.352424 3.788089 3.780520 16 17 18 19 16 H 0.000000 17 S 3.593585 0.000000 18 O 2.002028 1.684078 0.000000 19 O 4.610678 1.455529 2.732573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918511 0.7313801 0.6075482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9602544832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693574378173E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000965309 -0.000049724 0.000187213 2 6 -0.000416564 -0.000038714 0.002698615 3 6 -0.000897300 -0.000012892 0.002519837 4 6 0.000513701 -0.000562213 -0.000661288 5 1 0.000021692 -0.000007921 0.000174737 6 1 -0.000128738 0.000023015 0.000448797 7 1 -0.000204118 0.000025197 0.000454927 8 1 -0.000027270 -0.000042179 0.000060942 9 6 0.001757048 -0.000650097 -0.005061645 10 6 0.000879049 -0.002326098 -0.003251724 11 1 -0.000140276 -0.000481928 -0.000098708 12 1 -0.000012837 -0.000250237 -0.000390349 13 6 0.002456945 -0.000383570 -0.004416894 14 6 0.000967972 0.001192569 -0.001982895 15 1 -0.000212354 0.000177711 -0.000048182 16 1 -0.000018068 0.000075104 -0.000199266 17 16 -0.008765885 -0.007424565 0.003306425 18 8 0.005299601 0.003596000 0.002500725 19 8 -0.002037906 0.007140542 0.003758734 ------------------------------------------------------------------- Cartesian Forces: Max 0.008765885 RMS 0.002495656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000443 at pt 33 Maximum DWI gradient std dev = 0.003273126 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.84020 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.131914 1.196384 -0.092057 2 6 0 -3.061850 0.251266 -0.534069 3 6 0 -2.789372 -1.115872 -0.402658 4 6 0 -1.589213 -1.547784 0.166582 5 1 0 -2.346582 2.259803 -0.187683 6 1 0 -3.995346 0.578185 -0.988699 7 1 0 -3.515464 -1.848699 -0.753295 8 1 0 -1.390862 -2.611595 0.279592 9 6 0 -0.621161 -0.606730 0.546093 10 6 0 0.769838 -0.987790 0.883398 11 1 0 1.102485 -0.605537 1.865012 12 1 0 0.943237 -2.074622 0.928783 13 6 0 -0.902299 0.770787 0.422423 14 6 0 0.261823 1.699445 0.624605 15 1 0 0.690941 1.657011 1.641345 16 1 0 0.045995 2.753805 0.365019 17 16 0 1.816593 -0.257821 -0.481955 18 8 0 1.265596 1.334221 -0.343932 19 8 0 3.187155 -0.570390 -0.102298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397642 0.000000 3 C 2.423891 1.400206 0.000000 4 C 2.809248 2.428199 1.396769 0.000000 5 H 1.089077 2.160050 3.411372 3.898312 0.000000 6 H 2.158359 1.088567 2.160473 3.412315 2.487547 7 H 3.409395 2.159555 1.089583 2.155728 4.308827 8 H 3.897177 3.413242 2.158352 1.088030 4.986208 9 C 2.437381 2.803546 2.420845 1.402404 3.425277 10 C 3.760624 4.269228 3.786597 2.528347 4.626678 11 H 4.187884 4.881740 4.533136 3.319297 4.931511 12 H 4.604144 4.856996 4.077291 2.696630 5.554876 13 C 1.399205 2.418355 2.793077 2.431682 2.162256 14 C 2.548852 3.806120 4.276805 3.765716 2.788833 15 H 3.344453 4.559823 4.896876 4.200564 3.596561 16 H 2.716204 4.090203 4.858295 4.606186 2.504784 17 S 4.225806 4.905210 4.685877 3.699205 4.874121 18 O 3.409621 4.464945 4.738055 4.088584 3.732151 19 O 5.604827 6.317563 6.008879 4.882754 6.216070 6 7 8 9 10 6 H 0.000000 7 H 2.485049 0.000000 8 H 4.308897 2.482498 0.000000 9 C 3.891623 3.407034 2.164012 0.000000 10 C 5.353877 4.667305 2.769467 1.481168 0.000000 11 H 5.960935 5.452195 3.571359 2.170370 1.104689 12 H 5.924839 4.770790 2.481493 2.179105 1.101513 13 C 3.405187 3.882351 3.420469 1.411342 2.470048 14 C 4.688652 5.362446 4.629845 2.470682 2.747050 15 H 5.481083 5.976465 4.940574 2.836496 2.752395 16 H 4.785218 5.926015 5.555122 3.430901 3.846063 17 S 5.893583 5.570938 4.050676 2.668570 1.868887 18 O 5.353954 5.758220 4.797398 2.849437 2.672799 19 O 7.327567 6.854412 5.026987 3.863289 2.643717 11 12 13 14 15 11 H 0.000000 12 H 1.749313 0.000000 13 C 2.827453 3.429104 0.000000 14 C 2.749230 3.847132 1.502818 0.000000 15 H 2.310523 3.807424 2.193075 1.104402 0.000000 16 H 3.827705 4.943337 2.198845 1.107087 1.802199 17 S 2.477723 2.460426 3.044390 2.733619 3.072796 18 O 2.944266 3.652935 2.367389 1.441879 2.091829 19 O 2.866599 2.891540 4.335634 3.773341 3.772623 16 17 18 19 16 H 0.000000 17 S 3.594756 0.000000 18 O 2.001314 1.690339 0.000000 19 O 4.597341 1.456118 2.716306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958804 0.7332041 0.6077256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0415748379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704697939598E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811538 -0.000091354 -0.000132149 2 6 -0.000645419 -0.000007801 0.002574850 3 6 -0.001133786 -0.000058010 0.002268885 4 6 0.000161553 -0.000501935 -0.000867991 5 1 0.000037371 -0.000009654 0.000084558 6 1 -0.000142422 0.000023406 0.000447939 7 1 -0.000211206 0.000029483 0.000418776 8 1 -0.000020483 -0.000040057 -0.000017925 9 6 0.001018789 -0.000613469 -0.003791658 10 6 -0.000021930 -0.002433662 -0.001976335 11 1 -0.000137713 -0.000400589 -0.000059503 12 1 -0.000081164 -0.000233461 -0.000269366 13 6 0.001971816 -0.000343168 -0.003686249 14 6 0.000907988 0.000750049 -0.001822865 15 1 -0.000178292 0.000137867 -0.000059039 16 1 0.000017886 0.000036929 -0.000212434 17 16 -0.005955488 -0.005315462 0.001368109 18 8 0.005156808 0.002454840 0.002324016 19 8 -0.001555844 0.006616047 0.003408379 ------------------------------------------------------------------- Cartesian Forces: Max 0.006616047 RMS 0.001988642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003176675 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26853 NET REACTION COORDINATE UP TO THIS POINT = 5.10873 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129375 1.196077 -0.092921 2 6 0 -3.064443 0.251288 -0.525487 3 6 0 -2.793680 -1.115996 -0.395312 4 6 0 -1.589203 -1.549447 0.163536 5 1 0 -2.344806 2.259593 -0.185894 6 1 0 -4.001988 0.579405 -0.971024 7 1 0 -3.524777 -1.847858 -0.737467 8 1 0 -1.391850 -2.613318 0.277708 9 6 0 -0.618567 -0.608800 0.534824 10 6 0 0.769023 -0.995725 0.877603 11 1 0 1.097372 -0.620079 1.863537 12 1 0 0.939438 -2.083636 0.919187 13 6 0 -0.896255 0.769531 0.410897 14 6 0 0.264758 1.701295 0.618616 15 1 0 0.684533 1.661925 1.639699 16 1 0 0.047157 2.754849 0.356190 17 16 0 1.810274 -0.263643 -0.480863 18 8 0 1.278381 1.339390 -0.338287 19 8 0 3.184044 -0.554206 -0.093949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397889 0.000000 3 C 2.424546 1.399901 0.000000 4 C 2.809885 2.427701 1.396766 0.000000 5 H 1.089092 2.160206 3.411736 3.898951 0.000000 6 H 2.158246 1.088648 2.160055 3.411857 2.487109 7 H 3.410004 2.159457 1.089585 2.155761 4.309027 8 H 3.897794 3.413013 2.158716 1.088029 4.986814 9 C 2.436018 2.801128 2.419404 1.401715 3.424472 10 C 3.761199 4.268391 3.785185 2.525416 4.628611 11 H 4.187844 4.877234 4.526435 3.312312 4.933686 12 H 4.604182 4.854897 4.074360 2.692656 5.556177 13 C 1.398699 2.417939 2.793816 2.432904 2.162115 14 C 2.548216 3.807240 4.280096 3.769826 2.787249 15 H 3.337224 4.553323 4.894495 4.202599 3.587045 16 H 2.714546 4.089893 4.859892 4.608877 2.502123 17 S 4.219255 4.902042 4.682971 3.691204 4.870155 18 O 3.419582 4.480974 4.755402 4.101248 3.741320 19 O 5.594275 6.314954 6.011624 4.882693 6.204361 6 7 8 9 10 6 H 0.000000 7 H 2.484730 0.000000 8 H 4.308786 2.483121 0.000000 9 C 3.889337 3.405884 2.163832 0.000000 10 C 5.353597 4.665973 2.765114 1.480748 0.000000 11 H 5.956254 5.443981 3.561472 2.170265 1.104983 12 H 5.923038 4.767528 2.475271 2.179509 1.101963 13 C 3.404619 3.883117 3.421553 1.411476 2.471253 14 C 4.689425 5.366193 4.634269 2.474636 2.755952 15 H 5.472769 5.973926 4.944097 2.841656 2.766049 16 H 4.784310 5.927876 5.558248 3.433545 3.854836 17 S 5.893503 5.571208 4.043514 2.655188 1.861607 18 O 5.372171 5.778254 4.809728 2.855902 2.681528 19 O 7.327577 6.862648 5.031588 3.854633 2.640300 11 12 13 14 15 11 H 0.000000 12 H 1.748925 0.000000 13 C 2.831205 3.430553 0.000000 14 C 2.762580 3.856324 1.503091 0.000000 15 H 2.329824 3.822740 2.192080 1.104705 0.000000 16 H 3.842549 4.952178 2.198751 1.107337 1.802256 17 S 2.476184 2.455784 3.031169 2.731017 3.077643 18 O 2.953016 3.662408 2.369611 1.440163 2.090242 19 O 2.861869 2.898941 4.319259 3.757295 3.763552 16 17 18 19 16 H 0.000000 17 S 3.594514 0.000000 18 O 2.000433 1.694978 0.000000 19 O 4.581761 1.456494 2.697584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003244 0.7343978 0.6075905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901350405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713978732030E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000662788 -0.000127238 -0.000347742 2 6 -0.000832847 0.000055795 0.002409886 3 6 -0.001321669 -0.000036161 0.002024015 4 6 -0.000173506 -0.000431895 -0.000895029 5 1 0.000052618 -0.000008867 0.000011337 6 1 -0.000143639 0.000030354 0.000429141 7 1 -0.000208624 0.000034974 0.000370272 8 1 -0.000029502 -0.000038000 -0.000067289 9 6 0.000508924 -0.000610292 -0.002851397 10 6 -0.000367679 -0.002161767 -0.001443846 11 1 -0.000123087 -0.000321834 -0.000050042 12 1 -0.000095734 -0.000197118 -0.000208316 13 6 0.001528416 -0.000365836 -0.003056126 14 6 0.000814741 0.000365863 -0.001664248 15 1 -0.000152237 0.000099961 -0.000066636 16 1 0.000036121 0.000005385 -0.000207356 17 16 -0.003784561 -0.003821854 0.000514870 18 8 0.004680123 0.001586858 0.002084047 19 8 -0.001050644 0.005941673 0.003014460 ------------------------------------------------------------------- Cartesian Forces: Max 0.005941673 RMS 0.001617455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003642763 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 5.37752 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126954 1.195631 -0.094597 2 6 0 -3.068163 0.251600 -0.516062 3 6 0 -2.799405 -1.115976 -0.387497 4 6 0 -1.590402 -1.551129 0.160071 5 1 0 -2.342068 2.259323 -0.186640 6 1 0 -4.010011 0.581266 -0.951440 7 1 0 -3.535688 -1.846632 -0.720981 8 1 0 -1.393648 -2.615164 0.273871 9 6 0 -0.617148 -0.611257 0.524563 10 6 0 0.767265 -1.003788 0.872113 11 1 0 1.091993 -0.633936 1.861652 12 1 0 0.934923 -2.092529 0.909884 13 6 0 -0.890766 0.767918 0.399543 14 6 0 0.267728 1.702141 0.612202 15 1 0 0.678017 1.666050 1.637593 16 1 0 0.048989 2.754840 0.346290 17 16 0 1.805722 -0.268617 -0.480393 18 8 0 1.291769 1.343267 -0.332417 19 8 0 3.181882 -0.537212 -0.085211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398106 0.000000 3 C 2.425182 1.399651 0.000000 4 C 2.810237 2.427089 1.396738 0.000000 5 H 1.089122 2.160251 3.412059 3.899327 0.000000 6 H 2.158130 1.088720 2.159682 3.411315 2.486529 7 H 3.410608 2.159432 1.089579 2.155856 4.309189 8 H 3.898162 3.412672 2.158964 1.088042 4.987203 9 C 2.434691 2.799089 2.418438 1.401227 3.423651 10 C 3.761447 4.267732 3.784223 2.522931 4.629990 11 H 4.187583 4.872842 4.520400 3.306336 4.935507 12 H 4.603919 4.853139 4.072108 2.689350 5.556946 13 C 1.398312 2.417845 2.794887 2.434094 2.161985 14 C 2.547670 3.808571 4.283514 3.773703 2.785612 15 H 3.330112 4.546731 4.892149 4.204644 3.577809 16 H 2.712976 4.089803 4.861585 4.611251 2.499340 17 S 4.214120 4.901699 4.683359 3.686284 4.866307 18 O 3.430164 4.498274 4.773743 4.114241 3.750358 19 O 5.584494 6.314342 6.016822 4.884966 6.192328 6 7 8 9 10 6 H 0.000000 7 H 2.484508 0.000000 8 H 4.308585 2.483689 0.000000 9 C 3.887443 3.405204 2.163665 0.000000 10 C 5.353514 4.665163 2.761154 1.480362 0.000000 11 H 5.951524 5.436548 3.553129 2.170134 1.105181 12 H 5.921662 4.765140 2.469799 2.179808 1.102221 13 C 3.404362 3.884206 3.422562 1.411602 2.472111 14 C 4.690457 5.370022 4.638293 2.478406 2.763900 15 H 5.464197 5.971358 4.947760 2.846474 2.778841 16 H 4.783722 5.929799 5.560880 3.436004 3.862602 17 S 5.896350 5.574826 4.038708 2.645305 1.856917 18 O 5.391911 5.799205 4.821641 2.863309 2.689733 19 O 7.329712 6.873466 5.038085 3.848368 2.639041 11 12 13 14 15 11 H 0.000000 12 H 1.748721 0.000000 13 C 2.834482 3.431580 0.000000 14 C 2.774490 3.864361 1.503364 0.000000 15 H 2.347661 3.836988 2.191002 1.105019 0.000000 16 H 3.855902 4.959788 2.198598 1.107579 1.802389 17 S 2.475488 2.453123 3.019891 2.728201 3.082292 18 O 2.960267 3.670877 2.372815 1.438664 2.088497 19 O 2.857844 2.908273 4.304046 3.740773 3.753899 16 17 18 19 16 H 0.000000 17 S 3.593162 0.000000 18 O 1.999421 1.698298 0.000000 19 O 4.564955 1.456752 2.677655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058272 0.7349242 0.6071111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1136002112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721794473615E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505467 -0.000143635 -0.000461233 2 6 -0.000950990 0.000133099 0.002201771 3 6 -0.001429236 0.000022644 0.001822426 4 6 -0.000438289 -0.000357679 -0.000812495 5 1 0.000059640 -0.000007878 -0.000034948 6 1 -0.000135675 0.000037845 0.000396631 7 1 -0.000200641 0.000040645 0.000326883 8 1 -0.000046014 -0.000033789 -0.000086009 9 6 0.000194857 -0.000607287 -0.002236322 10 6 -0.000447232 -0.001800019 -0.001251036 11 1 -0.000107754 -0.000257355 -0.000052530 12 1 -0.000087346 -0.000159871 -0.000178494 13 6 0.001142776 -0.000399732 -0.002538049 14 6 0.000668521 0.000088274 -0.001484435 15 1 -0.000132521 0.000067682 -0.000069925 16 1 0.000039307 -0.000016239 -0.000188955 17 16 -0.002059583 -0.002743730 0.000213382 18 8 0.003999514 0.000967441 0.001791371 19 8 -0.000574803 0.005169584 0.002641966 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169584 RMS 0.001325362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004419730 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.64641 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124826 1.195106 -0.096896 2 6 0 -3.072987 0.252317 -0.505982 3 6 0 -2.806527 -1.115651 -0.379097 4 6 0 -1.592885 -1.552769 0.156510 5 1 0 -2.338632 2.259066 -0.189387 6 1 0 -4.019185 0.583872 -0.930504 7 1 0 -3.548157 -1.844901 -0.703667 8 1 0 -1.396719 -2.617077 0.268938 9 6 0 -0.616619 -0.614111 0.514759 10 6 0 0.765098 -1.011669 0.866175 11 1 0 1.086373 -0.647200 1.859029 12 1 0 0.930288 -2.101074 0.900053 13 6 0 -0.885970 0.765885 0.388332 14 6 0 0.270443 1.702056 0.605507 15 1 0 0.671265 1.669265 1.635084 16 1 0 0.051020 2.753897 0.335841 17 16 0 1.803132 -0.272806 -0.480132 18 8 0 1.304990 1.345978 -0.326597 19 8 0 3.180946 -0.519970 -0.076100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398288 0.000000 3 C 2.425685 1.399442 0.000000 4 C 2.810336 2.426506 1.396736 0.000000 5 H 1.089165 2.160220 3.412276 3.899470 0.000000 6 H 2.158032 1.088778 2.159391 3.410830 2.485918 7 H 3.411111 2.159442 1.089572 2.155999 4.309290 8 H 3.898296 3.412301 2.159117 1.088060 4.987388 9 C 2.433532 2.797562 2.417895 1.400898 3.422908 10 C 3.761519 4.267478 3.783915 2.521209 4.630882 11 H 4.187068 4.868541 4.514790 3.301068 4.936908 12 H 4.603524 4.851968 4.070757 2.686987 5.557296 13 C 1.398014 2.417973 2.796008 2.435082 2.161846 14 C 2.547093 3.809944 4.286800 3.777231 2.783772 15 H 3.323058 4.539970 4.889552 4.206431 3.568760 16 H 2.711346 4.089742 4.863138 4.613237 2.496229 17 S 4.210759 4.904382 4.687169 3.684637 4.863037 18 O 3.440809 4.516078 4.792384 4.127203 3.758795 19 O 5.576122 6.316083 6.024655 4.889810 6.180746 6 7 8 9 10 6 H 0.000000 7 H 2.484404 0.000000 8 H 4.308371 2.484130 0.000000 9 C 3.886052 3.404896 2.163529 0.000000 10 C 5.353799 4.665066 2.758166 1.480097 0.000000 11 H 5.946744 5.429619 3.546061 2.169871 1.105357 12 H 5.920908 4.763823 2.465670 2.180007 1.102378 13 C 3.404334 3.885345 3.423383 1.411709 2.472662 14 C 4.691542 5.373690 4.641941 2.481883 2.770729 15 H 5.455332 5.968470 4.951327 2.850891 2.790597 16 H 4.783221 5.931576 5.563073 3.438202 3.869193 17 S 5.902212 5.581912 4.036801 2.638464 1.853639 18 O 5.412241 5.820389 4.833188 2.870960 2.696793 19 O 7.334191 6.886952 5.046972 3.844409 2.639313 11 12 13 14 15 11 H 0.000000 12 H 1.748641 0.000000 13 C 2.837234 3.432215 0.000000 14 C 2.784972 3.871169 1.503619 0.000000 15 H 2.363996 3.850041 2.189856 1.105334 0.000000 16 H 3.867754 4.966104 2.198385 1.107806 1.802544 17 S 2.474993 2.451393 3.010710 2.725405 3.086568 18 O 2.966061 3.677939 2.376539 1.437323 2.086699 19 O 2.854496 2.918600 4.290562 3.724650 3.744249 16 17 18 19 16 H 0.000000 17 S 3.591190 0.000000 18 O 1.998375 1.700642 0.000000 19 O 4.548004 1.456950 2.657766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126210 0.7347746 0.6062595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1145476497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728388106309E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343393 -0.000139980 -0.000488850 2 6 -0.000998404 0.000203308 0.001965978 3 6 -0.001459668 0.000088166 0.001665384 4 6 -0.000619257 -0.000283004 -0.000680837 5 1 0.000057279 -0.000007437 -0.000055851 6 1 -0.000121908 0.000043018 0.000355449 7 1 -0.000188686 0.000045858 0.000293837 8 1 -0.000062380 -0.000027994 -0.000083658 9 6 0.000017416 -0.000587983 -0.001853206 10 6 -0.000420854 -0.001474622 -0.001191750 11 1 -0.000095498 -0.000210441 -0.000058102 12 1 -0.000073001 -0.000128548 -0.000164968 13 6 0.000819021 -0.000416807 -0.002122466 14 6 0.000495035 -0.000089709 -0.001294227 15 1 -0.000117007 0.000041759 -0.000069550 16 1 0.000033964 -0.000028577 -0.000164049 17 16 -0.000679457 -0.001921745 0.000150120 18 8 0.003234635 0.000542775 0.001467728 19 8 -0.000164623 0.004351961 0.002329017 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351961 RMS 0.001091183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005359341 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.91530 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123187 1.194577 -0.099564 2 6 0 -3.078818 0.253488 -0.495451 3 6 0 -2.814941 -1.114929 -0.369974 4 6 0 -1.596612 -1.554305 0.153098 5 1 0 -2.334932 2.258883 -0.193361 6 1 0 -4.029245 0.587200 -0.908791 7 1 0 -3.562110 -1.842619 -0.685195 8 1 0 -1.401284 -2.618977 0.263698 9 6 0 -0.616727 -0.617299 0.504925 10 6 0 0.762804 -1.019321 0.859328 11 1 0 1.080467 -0.660242 1.855505 12 1 0 0.925773 -2.109288 0.889000 13 6 0 -0.881967 0.763460 0.377219 14 6 0 0.272647 1.701179 0.598671 15 1 0 0.664219 1.671503 1.632218 16 1 0 0.052878 2.752208 0.325294 17 16 0 1.802698 -0.276182 -0.479852 18 8 0 1.317351 1.347677 -0.321145 19 8 0 3.181404 -0.503098 -0.066504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398429 0.000000 3 C 2.425998 1.399265 0.000000 4 C 2.810244 2.426039 1.396775 0.000000 5 H 1.089211 2.160146 3.412362 3.899430 0.000000 6 H 2.157965 1.088819 2.159190 3.410478 2.485369 7 H 3.411455 2.159454 1.089568 2.156164 4.309314 8 H 3.898243 3.411962 2.159196 1.088077 4.987396 9 C 2.432637 2.796590 2.417691 1.400692 3.422317 10 C 3.761617 4.267731 3.784255 2.520280 4.631495 11 H 4.186412 4.864313 4.509291 3.296102 4.938025 12 H 4.603145 4.851409 4.070223 2.685514 5.557393 13 C 1.397788 2.418218 2.796969 2.435771 2.161703 14 C 2.546409 3.811198 4.289748 3.780323 2.781693 15 H 3.316047 4.532998 4.886465 4.207730 3.559868 16 H 2.709609 4.089589 4.864416 4.614816 2.492791 17 S 4.209551 4.910192 4.694482 3.686398 4.860927 18 O 3.451064 4.533644 4.810681 4.139757 3.766404 19 O 5.569729 6.320348 6.035113 4.897214 6.170462 6 7 8 9 10 6 H 0.000000 7 H 2.484398 0.000000 8 H 4.308188 2.484411 0.000000 9 C 3.885189 3.404861 2.163431 0.000000 10 C 5.354521 4.665646 2.756257 1.479976 0.000000 11 H 5.941936 5.422794 3.539715 2.169419 1.105539 12 H 5.920753 4.763434 2.462921 2.180103 1.102482 13 C 3.404446 3.886327 3.423953 1.411792 2.473057 14 C 4.692512 5.377005 4.645213 2.484978 2.776566 15 H 5.446196 5.965008 4.954531 2.854861 2.801360 16 H 4.782672 5.933099 5.564891 3.440090 3.874742 17 S 5.911089 5.592589 4.038199 2.634343 1.851226 18 O 5.432287 5.841204 4.844312 2.878225 2.702539 19 O 7.341094 6.903049 5.058360 3.842574 2.640697 11 12 13 14 15 11 H 0.000000 12 H 1.748656 0.000000 13 C 2.839613 3.432568 0.000000 14 C 2.794372 3.876922 1.503825 0.000000 15 H 2.379108 3.862016 2.188666 1.105635 0.000000 16 H 3.878441 4.971303 2.198124 1.108015 1.802696 17 S 2.474472 2.450108 3.003806 2.722907 3.090381 18 O 2.970801 3.683529 2.380340 1.436117 2.084964 19 O 2.851798 2.929284 4.279257 3.709739 3.735073 16 17 18 19 16 H 0.000000 17 S 3.589050 0.000000 18 O 1.997370 1.702253 0.000000 19 O 4.531910 1.457113 2.639110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206769 0.7339621 0.6050204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0931673148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733964593554E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189099 -0.000124259 -0.000454874 2 6 -0.000990562 0.000252624 0.001726847 3 6 -0.001427011 0.000140377 0.001537780 4 6 -0.000722282 -0.000212085 -0.000540416 5 1 0.000048269 -0.000007202 -0.000058793 6 1 -0.000105990 0.000045109 0.000311030 7 1 -0.000172988 0.000049929 0.000268852 8 1 -0.000073986 -0.000021799 -0.000071065 9 6 -0.000076247 -0.000549116 -0.001607089 10 6 -0.000360608 -0.001214108 -0.001184004 11 1 -0.000085635 -0.000179267 -0.000064340 12 1 -0.000059340 -0.000103647 -0.000161206 13 6 0.000555840 -0.000409139 -0.001785353 14 6 0.000326167 -0.000191606 -0.001110761 15 1 -0.000103177 0.000021719 -0.000066570 16 1 0.000025472 -0.000033720 -0.000137858 17 16 0.000388063 -0.001270485 0.000169919 18 8 0.002488645 0.000264246 0.001131915 19 8 0.000156271 0.003542427 0.002095987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542427 RMS 0.000909575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006369825 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.18413 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122210 1.194106 -0.102312 2 6 0 -3.085490 0.255088 -0.484671 3 6 0 -2.824429 -1.113804 -0.360098 4 6 0 -1.601429 -1.555679 0.150004 5 1 0 -2.331427 2.258809 -0.197778 6 1 0 -4.039897 0.591118 -0.886874 7 1 0 -3.577295 -1.839833 -0.665434 8 1 0 -1.407281 -2.620778 0.258710 9 6 0 -0.617280 -0.620695 0.494792 10 6 0 0.760540 -1.026755 0.851286 11 1 0 1.074313 -0.673485 1.850981 12 1 0 0.921462 -2.117230 0.876128 13 6 0 -0.878827 0.760749 0.366264 14 6 0 0.274187 1.699674 0.591824 15 1 0 0.656989 1.672734 1.629017 16 1 0 0.054329 2.749987 0.315038 17 16 0 1.804506 -0.278669 -0.479454 18 8 0 1.328292 1.348533 -0.316432 19 8 0 3.183263 -0.487263 -0.056224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398522 0.000000 3 C 2.426111 1.399120 0.000000 4 C 2.810017 2.425722 1.396849 0.000000 5 H 1.089256 2.160050 3.412318 3.899252 0.000000 6 H 2.157928 1.088841 2.159077 3.410276 2.484937 7 H 3.411622 2.159454 1.089567 2.156323 4.309264 8 H 3.898050 3.411686 2.159213 1.088092 4.987263 9 C 2.432046 2.796141 2.417747 1.400580 3.421914 10 C 3.761890 4.268472 3.785106 2.520010 4.632033 11 H 4.185810 4.860194 4.503659 3.291077 4.939112 12 H 4.602850 4.851323 4.070235 2.684692 5.557363 13 C 1.397628 2.418501 2.797663 2.436136 2.161568 14 C 2.545612 3.812231 4.292229 3.782917 2.779448 15 H 3.309159 4.525876 4.882791 4.208395 3.551239 16 H 2.707816 4.089318 4.865381 4.616008 2.489190 17 S 4.210748 4.919044 4.705182 3.691526 4.860461 18 O 3.460586 4.550318 4.828053 4.151539 3.773092 19 O 5.565713 6.327078 6.047913 4.906864 6.162204 6 7 8 9 10 6 H 0.000000 7 H 2.484464 0.000000 8 H 4.308050 2.484527 0.000000 9 C 3.884816 3.405013 2.163370 0.000000 10 C 5.355642 4.666728 2.755268 1.479987 0.000000 11 H 5.937189 5.415734 3.533496 2.168761 1.105733 12 H 5.921014 4.763631 2.461262 2.180083 1.102564 13 C 3.404628 3.887050 3.424259 1.411847 2.473447 14 C 4.693268 5.379844 4.648075 2.487617 2.781596 15 H 5.436942 5.960856 4.957136 2.858329 2.811197 16 H 4.782049 5.934347 5.566381 3.441637 3.879443 17 S 5.922800 5.606747 4.043011 2.632714 1.849424 18 O 5.451287 5.861080 4.854851 2.884647 2.707010 19 O 7.350301 6.921396 5.071900 3.842597 2.642766 11 12 13 14 15 11 H 0.000000 12 H 1.748743 0.000000 13 C 2.841860 3.432749 0.000000 14 C 2.803134 3.881823 1.503961 0.000000 15 H 2.393359 3.873063 2.187463 1.105908 0.000000 16 H 3.888399 4.975595 2.197834 1.108200 1.802835 17 S 2.473861 2.449016 2.999317 2.720910 3.093609 18 O 2.975020 3.687713 2.383891 1.435048 2.083393 19 O 2.849523 2.939697 4.270433 3.696671 3.726618 16 17 18 19 16 H 0.000000 17 S 3.587073 0.000000 18 O 1.996449 1.703274 0.000000 19 O 4.517505 1.457260 2.622742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297878 0.7325386 0.6034094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0499496793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738722589613E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056142 -0.000104689 -0.000383624 2 6 -0.000946940 0.000276209 0.001507815 3 6 -0.001347599 0.000170827 0.001422779 4 6 -0.000760592 -0.000149524 -0.000415156 5 1 0.000036323 -0.000006751 -0.000051676 6 1 -0.000091008 0.000044444 0.000268463 7 1 -0.000154323 0.000052229 0.000247653 8 1 -0.000079212 -0.000016019 -0.000056171 9 6 -0.000123039 -0.000495446 -0.001431491 10 6 -0.000296393 -0.001012580 -0.001193852 11 1 -0.000076721 -0.000159770 -0.000070957 12 1 -0.000048218 -0.000083589 -0.000162943 13 6 0.000351029 -0.000380437 -0.001505120 14 6 0.000185846 -0.000240983 -0.000948090 15 1 -0.000089211 0.000006884 -0.000061843 16 1 0.000017098 -0.000033950 -0.000113679 17 16 0.001155502 -0.000755527 0.000197600 18 8 0.001835835 0.000093528 0.000802511 19 8 0.000375481 0.002795145 0.001947781 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795145 RMS 0.000777104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007321407 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 6.45293 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121987 1.193727 -0.104847 2 6 0 -3.092775 0.257018 -0.473819 3 6 0 -2.834638 -1.112346 -0.349602 4 6 0 -1.607065 -1.556852 0.147304 5 1 0 -2.328491 2.258848 -0.201970 6 1 0 -4.050834 0.595412 -0.865227 7 1 0 -3.593231 -1.836674 -0.644629 8 1 0 -1.414388 -2.622408 0.254255 9 6 0 -0.618139 -0.624134 0.484330 10 6 0 0.758393 -1.033959 0.841935 11 1 0 1.068078 -0.687229 1.845413 12 1 0 0.917382 -2.124916 0.861071 13 6 0 -0.876553 0.757903 0.355632 14 6 0 0.275052 1.697718 0.585069 15 1 0 0.649864 1.672986 1.625481 16 1 0 0.055289 2.747450 0.305377 17 16 0 1.808433 -0.280219 -0.478945 18 8 0 1.337471 1.348745 -0.312823 19 8 0 3.186315 -0.473042 -0.045028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398568 0.000000 3 C 2.426056 1.399007 0.000000 4 C 2.809699 2.425542 1.396938 0.000000 5 H 1.089294 2.159943 3.412173 3.898977 0.000000 6 H 2.157918 1.088847 2.159037 3.410201 2.484631 7 H 3.411635 2.159439 1.089567 2.156459 4.309155 8 H 3.897760 3.411476 2.159176 1.088105 4.987022 9 C 2.431729 2.796123 2.417987 1.400544 3.421681 10 C 3.762388 4.269581 3.786261 2.520182 4.632620 11 H 4.185454 4.856247 4.497778 3.285759 4.940429 12 H 4.602624 4.851484 4.070464 2.684211 5.557260 13 C 1.397529 2.418783 2.798085 2.436215 2.161453 14 C 2.544757 3.813019 4.294210 3.785001 2.777181 15 H 3.302557 4.518780 4.878604 4.208395 3.543080 16 H 2.706080 4.088973 4.866076 4.616864 2.485667 17 S 4.214341 4.930567 4.718821 3.699677 4.861864 18 O 3.469169 4.565618 4.844049 4.162272 3.778870 19 O 5.564150 6.335914 6.062454 4.918143 6.156374 6 7 8 9 10 6 H 0.000000 7 H 2.484574 0.000000 8 H 4.307953 2.484498 0.000000 9 C 3.884842 3.405287 2.163341 0.000000 10 C 5.357043 4.668067 2.754906 1.480093 0.000000 11 H 5.932622 5.408266 3.526945 2.167915 1.105937 12 H 5.921440 4.764016 2.460258 2.179932 1.102647 13 C 3.404843 3.887505 3.424332 1.411868 2.473926 14 C 4.693796 5.382165 4.650498 2.489766 2.785975 15 H 5.427831 5.956087 4.959012 2.861262 2.820155 16 H 4.781404 5.935352 5.567579 3.442835 3.883466 17 S 5.936915 5.623876 4.050927 2.633331 1.848089 18 O 5.468683 5.879525 4.864602 2.890003 2.710365 19 O 7.361429 6.941272 5.086827 3.844075 2.645021 11 12 13 14 15 11 H 0.000000 12 H 1.748881 0.000000 13 C 2.844196 3.432830 0.000000 14 C 2.811642 3.886038 1.504024 0.000000 15 H 2.407049 3.883291 2.186285 1.106143 0.000000 16 H 3.898009 4.979152 2.197533 1.108360 1.802961 17 S 2.473141 2.447963 2.997227 2.719489 3.096110 18 O 2.979219 3.690640 2.387013 1.434130 2.082056 19 O 2.847203 2.949197 4.264112 3.685739 3.718819 16 17 18 19 16 H 0.000000 17 S 3.585451 0.000000 18 O 1.995630 1.703797 0.000000 19 O 4.505294 1.457403 2.609376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396172 0.7306119 0.6014870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9874650152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742850050412E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.90D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046342 -0.000085840 -0.000294658 2 6 -0.000883779 0.000277299 0.001323684 3 6 -0.001238426 0.000180803 0.001309814 4 6 -0.000750072 -0.000098895 -0.000317025 5 1 0.000024461 -0.000005910 -0.000040218 6 1 -0.000078547 0.000041834 0.000231417 7 1 -0.000134522 0.000052365 0.000227122 8 1 -0.000078642 -0.000011147 -0.000043415 9 6 -0.000144323 -0.000435082 -0.001290018 10 6 -0.000239410 -0.000857992 -0.001202602 11 1 -0.000068025 -0.000147500 -0.000077590 12 1 -0.000039762 -0.000066807 -0.000166342 13 6 0.000201071 -0.000339400 -0.001269574 14 6 0.000085220 -0.000256757 -0.000814148 15 1 -0.000074625 -0.000003468 -0.000056197 16 1 0.000010358 -0.000031326 -0.000093208 17 16 0.001648871 -0.000364417 0.000203432 18 8 0.001312987 -0.000003091 0.000497348 19 8 0.000493505 0.002155330 0.001872179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155330 RMS 0.000685259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008099393 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.72174 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122499 1.193448 -0.106916 2 6 0 -3.100407 0.259151 -0.463003 3 6 0 -2.845155 -1.110667 -0.338747 4 6 0 -1.613184 -1.557816 0.144973 5 1 0 -2.326335 2.258986 -0.205440 6 1 0 -4.061783 0.599861 -0.844122 7 1 0 -3.609333 -1.833308 -0.623306 8 1 0 -1.422129 -2.623831 0.250349 9 6 0 -0.619197 -0.627472 0.473670 10 6 0 0.756406 -1.040907 0.831344 11 1 0 1.061990 -0.701578 1.838835 12 1 0 0.913540 -2.132325 0.843805 13 6 0 -0.875058 0.755076 0.345513 14 6 0 0.275362 1.695484 0.578462 15 1 0 0.643216 1.672368 1.621598 16 1 0 0.055803 2.744787 0.296476 17 16 0 1.814129 -0.280877 -0.478397 18 8 0 1.344819 1.348504 -0.310590 19 8 0 3.190172 -0.460734 -0.032723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398576 0.000000 3 C 2.425886 1.398926 0.000000 4 C 2.809324 2.425456 1.397025 0.000000 5 H 1.089324 2.159830 3.411965 3.898634 0.000000 6 H 2.157925 1.088842 2.159049 3.410207 2.484429 7 H 3.411537 2.159417 1.089565 2.156562 4.309009 8 H 3.897406 3.411315 2.159098 1.088115 4.986705 9 C 2.431614 2.796401 2.418343 1.400568 3.421571 10 C 3.763079 4.270889 3.787508 2.520566 4.633303 11 H 4.185456 4.852527 4.491659 3.280072 4.942140 12 H 4.602409 4.851667 4.070627 2.683796 5.557096 13 C 1.397487 2.419053 2.798301 2.436086 2.161365 14 C 2.543918 3.813596 4.295739 3.786618 2.775043 15 H 3.296408 4.511924 4.874112 4.207832 3.535594 16 H 2.704511 4.088626 4.866579 4.617452 2.482439 17 S 4.220033 4.944142 4.734657 3.710208 4.865064 18 O 3.476755 4.579297 4.858415 4.171812 3.783835 19 O 5.564737 6.346240 6.077930 4.930253 6.152931 6 7 8 9 10 6 H 0.000000 7 H 2.484709 0.000000 8 H 4.307880 2.484363 0.000000 9 C 3.885140 3.405629 2.163336 0.000000 10 C 5.358567 4.669430 2.754853 1.480251 0.000000 11 H 5.928326 5.400390 3.519829 2.166924 1.106149 12 H 5.921805 4.764263 2.459495 2.179648 1.102742 13 C 3.405075 3.887749 3.424230 1.411852 2.474522 14 C 4.694140 5.384001 4.652484 2.491453 2.789836 15 H 5.419138 5.950926 4.960171 2.863684 2.828280 16 H 4.780814 5.936175 5.568525 3.443712 3.886953 17 S 5.952797 5.643136 4.061264 2.635837 1.847118 18 O 5.484202 5.896214 4.873407 2.894288 2.712845 19 O 7.373878 6.961754 5.102199 3.846496 2.646967 11 12 13 14 15 11 H 0.000000 12 H 1.749046 0.000000 13 C 2.846754 3.432850 0.000000 14 C 2.820147 3.889704 1.504027 0.000000 15 H 2.420368 3.892778 2.185171 1.106338 0.000000 16 H 3.907521 4.982119 2.197239 1.108495 1.803077 17 S 2.472300 2.446863 2.997292 2.718595 3.097770 18 O 2.983765 3.692533 2.389662 1.433369 2.080981 19 O 2.844274 2.957291 4.259971 3.676811 3.711318 16 17 18 19 16 H 0.000000 17 S 3.584241 0.000000 18 O 1.994918 1.703905 0.000000 19 O 4.495332 1.457555 2.599207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497880 0.7283348 0.5993513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9106887572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746505194766E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.52D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.84D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116367 -0.000069040 -0.000201445 2 6 -0.000812182 0.000264011 0.001177993 3 6 -0.001115330 0.000177005 0.001195935 4 6 -0.000707243 -0.000061278 -0.000249064 5 1 0.000014422 -0.000004729 -0.000027656 6 1 -0.000068606 0.000038219 0.000201462 7 1 -0.000115641 0.000050409 0.000206150 8 1 -0.000074031 -0.000007405 -0.000034488 9 6 -0.000150660 -0.000375659 -0.001167303 10 6 -0.000192640 -0.000739494 -0.001199336 11 1 -0.000059578 -0.000138911 -0.000083405 12 1 -0.000033550 -0.000052461 -0.000168501 13 6 0.000098816 -0.000294761 -0.001072520 14 6 0.000023355 -0.000252843 -0.000710298 15 1 -0.000059967 -0.000010145 -0.000050615 16 1 0.000005637 -0.000027517 -0.000076912 17 16 0.001918293 -0.000086936 0.000186874 18 8 0.000920431 -0.000055280 0.000229294 19 8 0.000524841 0.001646815 0.001843836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918293 RMS 0.000621436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008690098 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.99062 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123635 1.193268 -0.108339 2 6 0 -3.108147 0.261378 -0.452252 3 6 0 -2.855609 -1.108873 -0.327821 4 6 0 -1.619466 -1.558589 0.142903 5 1 0 -2.324996 2.259207 -0.207866 6 1 0 -4.072540 0.604302 -0.823603 7 1 0 -3.625088 -1.829872 -0.602052 8 1 0 -1.430043 -2.625049 0.246810 9 6 0 -0.620368 -0.630614 0.462976 10 6 0 0.754589 -1.047588 0.819717 11 1 0 1.056236 -0.716481 1.831361 12 1 0 0.909926 -2.139436 0.824606 13 6 0 -0.874184 0.752374 0.336043 14 6 0 0.275308 1.693112 0.571997 15 1 0 0.637370 1.671051 1.617348 16 1 0 0.055993 2.742133 0.288337 17 16 0 1.821128 -0.280783 -0.477883 18 8 0 1.350481 1.347955 -0.309862 19 8 0 3.194392 -0.450295 -0.019215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398556 0.000000 3 C 2.425657 1.398872 0.000000 4 C 2.808919 2.425419 1.397096 0.000000 5 H 1.089347 2.159715 3.411729 3.898253 0.000000 6 H 2.157942 1.088831 2.159094 3.410250 2.484301 7 H 3.411376 2.159396 1.089559 2.156635 4.308849 8 H 3.897017 3.411184 2.158988 1.088124 4.986343 9 C 2.431616 2.796844 2.418759 1.400636 3.421527 10 C 3.763894 4.272239 3.788685 2.520979 4.634076 11 H 4.185828 4.849040 4.485374 3.274052 4.944279 12 H 4.602151 4.851720 4.070554 2.683268 5.556868 13 C 1.397494 2.419313 2.798393 2.435836 2.161304 14 C 2.543154 3.814016 4.296910 3.787856 2.773127 15 H 3.290809 4.505477 4.869555 4.206884 3.528873 16 H 2.703168 4.088325 4.866963 4.617848 2.479626 17 S 4.227357 4.959067 4.751855 3.722345 4.869785 18 O 3.483392 4.591328 4.871090 4.180141 3.788128 19 O 5.566925 6.357358 6.093561 4.942451 6.151474 6 7 8 9 10 6 H 0.000000 7 H 2.484855 0.000000 8 H 4.307817 2.484169 0.000000 9 C 3.885588 3.406001 2.163347 0.000000 10 C 5.360076 4.670649 2.754854 1.480418 0.000000 11 H 5.924327 5.392211 3.512125 2.165838 1.106366 12 H 5.921965 4.764193 2.458684 2.179248 1.102853 13 C 3.405317 3.887864 3.424022 1.411804 2.475219 14 C 4.694357 5.385434 4.654083 2.492754 2.793298 15 H 5.411049 5.945649 4.960751 2.865684 2.835658 16 H 4.780326 5.936866 5.569261 3.444326 3.890037 17 S 5.969776 5.663600 4.073190 2.639792 1.846419 18 O 5.497828 5.911027 4.881184 2.897630 2.714712 19 O 7.386983 6.981994 5.117199 3.849340 2.648246 11 12 13 14 15 11 H 0.000000 12 H 1.749218 0.000000 13 C 2.849567 3.432829 0.000000 14 C 2.828778 3.892940 1.503993 0.000000 15 H 2.433425 3.901608 2.184149 1.106496 0.000000 16 H 3.917067 4.984627 2.196963 1.108606 1.803188 17 S 2.471336 2.445681 2.999099 2.718101 3.098537 18 O 2.988864 3.693643 2.391870 1.432762 2.080158 19 O 2.840281 2.963784 4.257456 3.669438 3.703621 16 17 18 19 16 H 0.000000 17 S 3.583408 0.000000 18 O 1.994310 1.703680 0.000000 19 O 4.487285 1.457726 2.591946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599843 0.7258676 0.5971097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8257657969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749804583334E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158244 -0.000054185 -0.000112072 2 6 -0.000738917 0.000244932 0.001065974 3 6 -0.000990562 0.000166629 0.001082827 4 6 -0.000647146 -0.000035145 -0.000208381 5 1 0.000006784 -0.000003380 -0.000015526 6 1 -0.000060415 0.000034381 0.000178319 7 1 -0.000098927 0.000046939 0.000185027 8 1 -0.000067293 -0.000004745 -0.000029413 9 6 -0.000147502 -0.000321936 -0.001058276 10 6 -0.000155593 -0.000648255 -0.001179719 11 1 -0.000051779 -0.000131840 -0.000087607 12 1 -0.000029042 -0.000040320 -0.000168007 13 6 0.000033817 -0.000252533 -0.000908789 14 6 -0.000007976 -0.000238832 -0.000632779 15 1 -0.000046075 -0.000014003 -0.000045919 16 1 0.000002726 -0.000023639 -0.000064490 17 16 0.002026584 0.000092629 0.000160272 18 8 0.000635601 -0.000085256 0.000003333 19 8 0.000493958 0.001268559 0.001835224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026584 RMS 0.000574115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009177764 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 7.25961 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125245 1.193183 -0.109010 2 6 0 -3.115813 0.263636 -0.441539 3 6 0 -2.865741 -1.107031 -0.317066 4 6 0 -1.625667 -1.559203 0.140942 5 1 0 -2.324396 2.259505 -0.209070 6 1 0 -4.082984 0.608662 -0.803562 7 1 0 -3.640155 -1.826447 -0.581347 8 1 0 -1.437787 -2.626087 0.243370 9 6 0 -0.621583 -0.633526 0.452378 10 6 0 0.752932 -1.054023 0.807312 11 1 0 1.050911 -0.731820 1.823153 12 1 0 0.906512 -2.146252 0.803895 13 6 0 -0.873755 0.749853 0.327276 14 6 0 0.275080 1.690700 0.565631 15 1 0 0.632538 1.669228 1.612710 16 1 0 0.055996 2.739561 0.280849 17 16 0 1.828986 -0.280131 -0.477443 18 8 0 1.354697 1.347173 -0.310651 19 8 0 3.198599 -0.441425 -0.004514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398519 0.000000 3 C 2.425408 1.398842 0.000000 4 C 2.808502 2.425399 1.397145 0.000000 5 H 1.089365 2.159600 3.411492 3.897853 0.000000 6 H 2.157964 1.088817 2.159157 3.410297 2.484217 7 H 3.411190 2.159381 1.089550 2.156683 4.308690 8 H 3.896613 3.411066 2.158859 1.088133 4.985959 9 C 2.431670 2.797350 2.419193 1.400733 3.421507 10 C 3.764768 4.273527 3.789700 2.521307 4.634916 11 H 4.186509 4.845756 4.479005 3.267792 4.946782 12 H 4.601822 4.851573 4.070187 2.682548 5.556578 13 C 1.397538 2.419567 2.798428 2.435535 2.161267 14 C 2.542483 3.814322 4.297815 3.788808 2.771457 15 H 3.285773 4.499529 4.865142 4.205752 3.522893 16 H 2.702052 4.088082 4.867270 4.618109 2.477245 17 S 4.235840 4.974737 4.769690 3.735378 4.875691 18 O 3.489178 4.601808 4.882136 4.187305 3.791885 19 O 5.570115 6.368666 6.108760 4.954203 6.151451 6 7 8 9 10 6 H 0.000000 7 H 2.485001 0.000000 8 H 4.307752 2.483950 0.000000 9 C 3.886092 3.406380 2.163371 0.000000 10 C 5.361484 4.671640 2.754753 1.480570 0.000000 11 H 5.920591 5.383858 3.503938 2.164699 1.106589 12 H 5.921869 4.763754 2.457675 2.178756 1.102979 13 C 3.405565 3.887915 3.423762 1.411729 2.475987 14 C 4.694487 5.386552 4.655365 2.493764 2.796472 15 H 5.403639 5.940499 4.960954 2.867379 2.842403 16 H 4.779940 5.937452 5.569827 3.444742 3.892834 17 S 5.987294 5.684487 4.085938 2.644758 1.845914 18 O 5.509694 5.923992 4.887914 2.900184 2.716193 19 O 7.400176 7.001399 5.131303 3.852200 2.648703 11 12 13 14 15 11 H 0.000000 12 H 1.749387 0.000000 13 C 2.852603 3.432774 0.000000 14 C 2.837584 3.895854 1.503938 0.000000 15 H 2.446294 3.909875 2.183234 1.106622 0.000000 16 H 3.926709 4.986794 2.196709 1.108696 1.803293 17 S 2.470256 2.444421 3.002208 2.717868 3.098423 18 O 2.994598 3.694198 2.393688 1.432290 2.079555 19 O 2.835006 2.968775 4.255973 3.663058 3.695259 16 17 18 19 16 H 0.000000 17 S 3.582881 0.000000 18 O 1.993800 1.703200 0.000000 19 O 4.480632 1.457916 2.587041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699989 0.7233424 0.5948537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7383530928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752826254560E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178935 -0.000040820 -0.000030597 2 6 -0.000667962 0.000225797 0.000979575 3 6 -0.000871982 0.000154792 0.000973266 4 6 -0.000581112 -0.000017582 -0.000189063 5 1 0.000001414 -0.000002046 -0.000004453 6 1 -0.000053275 0.000030815 0.000160698 7 1 -0.000084682 0.000042747 0.000164484 8 1 -0.000059903 -0.000002937 -0.000027436 9 6 -0.000138502 -0.000275815 -0.000961181 10 6 -0.000126645 -0.000577217 -0.001144362 11 1 -0.000044973 -0.000125264 -0.000089870 12 1 -0.000025758 -0.000030317 -0.000164712 13 6 -0.000005072 -0.000215492 -0.000772728 14 6 -0.000018734 -0.000220863 -0.000575516 15 1 -0.000033538 -0.000015857 -0.000042421 16 1 0.000001207 -0.000020243 -0.000055261 17 16 0.002031543 0.000194560 0.000135709 18 8 0.000429954 -0.000106646 -0.000182138 19 8 0.000426956 0.001002389 0.001826004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031543 RMS 0.000535804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009658100 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 7.52867 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127186 1.193195 -0.108882 2 6 0 -3.123287 0.265907 -0.430818 3 6 0 -2.875399 -1.105172 -0.306653 4 6 0 -1.631634 -1.559688 0.138941 5 1 0 -2.324408 2.259886 -0.208971 6 1 0 -4.093050 0.612930 -0.783840 7 1 0 -3.654359 -1.823060 -0.561516 8 1 0 -1.445154 -2.626979 0.239761 9 6 0 -0.622792 -0.636213 0.441955 10 6 0 0.751414 -1.060247 0.794379 11 1 0 1.046025 -0.747472 1.814386 12 1 0 0.903257 -2.152793 0.782106 13 6 0 -0.873623 0.747525 0.319217 14 6 0 0.274825 1.688303 0.559305 15 1 0 0.628827 1.667067 1.607667 16 1 0 0.055927 2.737096 0.273856 17 16 0 1.837354 -0.279120 -0.477077 18 8 0 1.357703 1.346175 -0.312902 19 8 0 3.202537 -0.433722 0.011282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398472 0.000000 3 C 2.425165 1.398829 0.000000 4 C 2.808086 2.425376 1.397172 0.000000 5 H 1.089378 2.159485 3.411268 3.897450 0.000000 6 H 2.157985 1.088802 2.159226 3.410332 2.484157 7 H 3.411001 2.159376 1.089539 2.156715 4.308539 8 H 3.896209 3.410953 2.158719 1.088141 4.985569 9 C 2.431739 2.797861 2.419623 1.400852 3.421489 10 C 3.765662 4.274704 3.790523 2.521499 4.635803 11 H 4.187412 4.842628 4.472620 3.261391 4.949545 12 H 4.601421 4.851222 4.069540 2.681625 5.556239 13 C 1.397609 2.419813 2.798447 2.435223 2.161249 14 C 2.541901 3.814540 4.298523 3.789556 2.770011 15 H 3.281265 4.494110 4.861022 4.204615 3.517556 16 H 2.701130 4.087878 4.867514 4.618270 2.475246 17 S 4.245097 4.990706 4.787635 3.748761 4.882488 18 O 3.494207 4.610874 4.891656 4.193369 3.795209 19 O 5.573799 6.379732 6.123172 4.965210 6.152328 6 7 8 9 10 6 H 0.000000 7 H 2.485141 0.000000 8 H 4.307682 2.483730 0.000000 9 C 3.886595 3.406751 2.163403 0.000000 10 C 5.362754 4.672383 2.754480 1.480692 0.000000 11 H 5.917058 5.375445 3.495421 2.163539 1.106815 12 H 5.921529 4.762973 2.456426 2.178198 1.103116 13 C 3.405813 3.887942 3.423483 1.411634 2.476805 14 C 4.694550 5.387429 4.656404 2.494566 2.799450 15 H 5.396910 5.935657 4.960988 2.868891 2.848633 16 H 4.779625 5.937937 5.570252 3.445016 3.895441 17 S 6.004960 5.705242 4.098921 2.650369 1.845542 18 O 5.519977 5.935202 4.893608 2.902074 2.717448 19 O 7.413048 7.019642 5.144279 3.854818 2.648354 11 12 13 14 15 11 H 0.000000 12 H 1.749546 0.000000 13 C 2.855800 3.432698 0.000000 14 C 2.846573 3.898536 1.503874 0.000000 15 H 2.459022 3.917677 2.182434 1.106721 0.000000 16 H 3.936464 4.988718 2.196478 1.108767 1.803394 17 S 2.469081 2.443099 3.006240 2.717782 3.097474 18 O 3.000976 3.694366 2.395156 1.431930 2.079139 19 O 2.828456 2.972551 4.255026 3.657159 3.685884 16 17 18 19 16 H 0.000000 17 S 3.582589 0.000000 18 O 1.993381 1.702528 0.000000 19 O 4.474839 1.458122 2.583900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797227 0.7208501 0.5926475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6526943257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755620932472E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185237 -0.000028647 0.000041408 2 6 -0.000601536 0.000209248 0.000911079 3 6 -0.000763625 0.000144137 0.000869438 4 6 -0.000516315 -0.000005775 -0.000184603 5 1 -0.000002109 -0.000000846 0.000005366 6 1 -0.000046809 0.000027720 0.000147121 7 1 -0.000072719 0.000038454 0.000145113 8 1 -0.000052765 -0.000001688 -0.000027607 9 6 -0.000126438 -0.000237205 -0.000874760 10 6 -0.000104047 -0.000520901 -0.001096577 11 1 -0.000039287 -0.000118822 -0.000090334 12 1 -0.000023322 -0.000022269 -0.000159128 13 6 -0.000027061 -0.000184248 -0.000658835 14 6 -0.000017261 -0.000202519 -0.000532491 15 1 -0.000022587 -0.000016401 -0.000040035 16 1 0.000000652 -0.000017483 -0.000048465 17 16 0.001976458 0.000239761 0.000119633 18 8 0.000279305 -0.000126266 -0.000331946 19 8 0.000344703 0.000823750 0.001805627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976458 RMS 0.000502625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010190996 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 7.79778 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129342 1.193307 -0.107941 2 6 0 -3.130503 0.268195 -0.420049 3 6 0 -2.884515 -1.103300 -0.296695 4 6 0 -1.637287 -1.560066 0.136777 5 1 0 -2.324896 2.260361 -0.207546 6 1 0 -4.102714 0.617135 -0.764297 7 1 0 -3.667635 -1.819711 -0.542761 8 1 0 -1.452046 -2.627754 0.235759 9 6 0 -0.623963 -0.638697 0.431748 10 6 0 0.750014 -1.066301 0.781132 11 1 0 1.041541 -0.763328 1.805225 12 1 0 0.900121 -2.159089 0.759621 13 6 0 -0.873674 0.745380 0.311843 14 6 0 0.274644 1.685945 0.552970 15 1 0 0.626266 1.664703 1.602213 16 1 0 0.055874 2.734738 0.267206 17 16 0 1.845987 -0.277922 -0.476760 18 8 0 1.359696 1.344943 -0.316529 19 8 0 3.206056 -0.426784 0.028029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398417 0.000000 3 C 2.424937 1.398830 0.000000 4 C 2.807680 2.425343 1.397180 0.000000 5 H 1.089388 2.159372 3.411061 3.897054 0.000000 6 H 2.158003 1.088788 2.159295 3.410347 2.484110 7 H 3.410819 2.159379 1.089527 2.156733 4.308399 8 H 3.895813 3.410839 2.158572 1.088149 4.985183 9 C 2.431803 2.798349 2.420037 1.400983 3.421463 10 C 3.766559 4.275761 3.791158 2.521548 4.636727 11 H 4.188451 4.839611 4.466269 3.254939 4.952458 12 H 4.600964 4.850697 4.068656 2.680523 5.555869 13 C 1.397697 2.420052 2.798467 2.434920 2.161244 14 C 2.541386 3.814684 4.299082 3.790156 2.768745 15 H 3.277226 4.489220 4.857291 4.203607 3.512747 16 H 2.700354 4.087684 4.867690 4.618350 2.473558 17 S 4.254853 5.006687 4.805343 3.762116 4.889951 18 O 3.498555 4.618657 4.899757 4.198389 3.798169 19 O 5.577602 6.390286 6.136625 4.975352 6.153671 6 7 8 9 10 6 H 0.000000 7 H 2.485274 0.000000 8 H 4.307604 2.483518 0.000000 9 C 3.887074 3.407110 2.163441 0.000000 10 C 5.363886 4.672894 2.754021 1.480786 0.000000 11 H 5.913669 5.367058 3.486729 2.162377 1.107044 12 H 5.920989 4.761908 2.454948 2.177596 1.103258 13 C 3.406057 3.887963 3.423205 1.411525 2.477657 14 C 4.694551 5.388117 4.657260 2.495225 2.802301 15 H 5.390827 5.931242 4.961024 2.870316 2.854448 16 H 4.779341 5.938314 5.570559 3.445188 3.897929 17 S 6.022528 5.725512 4.111740 2.656350 1.845261 18 O 5.528845 5.944768 4.898289 2.903386 2.718579 19 O 7.425339 7.036595 5.156096 3.857064 2.647317 11 12 13 14 15 11 H 0.000000 12 H 1.749695 0.000000 13 C 2.859097 3.432608 0.000000 14 C 2.855733 3.901052 1.503808 0.000000 15 H 2.471640 3.925091 2.181749 1.106797 0.000000 16 H 3.946328 4.990468 2.196269 1.108823 1.803487 17 S 2.467834 2.441738 3.010913 2.717763 3.095746 18 O 3.007968 3.694259 2.396304 1.431660 2.078880 19 O 2.820782 2.975473 4.254259 3.651350 3.675281 16 17 18 19 16 H 0.000000 17 S 3.582473 0.000000 18 O 1.993046 1.701718 0.000000 19 O 4.469460 1.458341 2.582011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891105 0.7184450 0.5905315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5715359241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758222791337E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182418 -0.000017543 0.000103707 2 6 -0.000540633 0.000195797 0.000854561 3 6 -0.000666994 0.000135558 0.000772733 4 6 -0.000456523 0.000002371 -0.000189275 5 1 -0.000004235 0.000000152 0.000013902 6 1 -0.000040878 0.000025104 0.000136335 7 1 -0.000062709 0.000034423 0.000127246 8 1 -0.000046317 -0.000000759 -0.000029072 9 6 -0.000113243 -0.000205139 -0.000797755 10 6 -0.000086270 -0.000475244 -0.001040514 11 1 -0.000034667 -0.000112443 -0.000089359 12 1 -0.000021456 -0.000015890 -0.000151969 13 6 -0.000038658 -0.000158354 -0.000562583 14 6 -0.000009280 -0.000185611 -0.000498977 15 1 -0.000013224 -0.000016161 -0.000038509 16 1 0.000000718 -0.000015322 -0.000043418 17 16 0.001889817 0.000246755 0.000113320 18 8 0.000166449 -0.000146586 -0.000451463 19 8 0.000260522 0.000708892 0.001771091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889817 RMS 0.000472843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010791102 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 8.06693 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.131624 1.193523 -0.106200 2 6 0 -3.137426 0.270514 -0.409210 3 6 0 -2.893066 -1.101409 -0.287263 4 6 0 -1.642591 -1.560354 0.134359 5 1 0 -2.325743 2.260939 -0.204809 6 1 0 -4.111966 0.621311 -0.744832 7 1 0 -3.679984 -1.816384 -0.525198 8 1 0 -1.458433 -2.628432 0.231207 9 6 0 -0.625076 -0.641006 0.421779 10 6 0 0.748713 -1.072221 0.767744 11 1 0 1.037399 -0.779299 1.795807 12 1 0 0.897068 -2.165167 0.736748 13 6 0 -0.873833 0.743402 0.305124 14 6 0 0.274601 1.683632 0.546592 15 1 0 0.624840 1.662231 1.596353 16 1 0 0.055900 2.732471 0.260778 17 16 0 1.854723 -0.276674 -0.476455 18 8 0 1.360826 1.343445 -0.321436 19 8 0 3.209085 -0.420271 0.045565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398356 0.000000 3 C 2.424725 1.398840 0.000000 4 C 2.807288 2.425299 1.397170 0.000000 5 H 1.089396 2.159260 3.410871 3.896668 0.000000 6 H 2.158016 1.088774 2.159364 3.410345 2.484069 7 H 3.410648 2.159389 1.089514 2.156742 4.308269 8 H 3.895430 3.410724 2.158421 1.088156 4.984806 9 C 2.431861 2.798806 2.420432 1.401124 3.421428 10 C 3.767455 4.276708 3.791628 2.521465 4.637682 11 H 4.189554 4.836670 4.459988 3.248508 4.955425 12 H 4.600471 4.850042 4.067591 2.679280 5.555489 13 C 1.397797 2.420280 2.798491 2.434634 2.161249 14 C 2.540918 3.814760 4.299522 3.790648 2.767612 15 H 3.273602 4.484842 4.854007 4.202824 3.508358 16 H 2.699684 4.087475 4.867791 4.618355 2.472112 17 S 4.264918 5.022498 4.822601 3.775200 4.897915 18 O 3.502287 4.625274 4.906534 4.202418 3.800814 19 O 5.581267 6.400172 6.149063 4.984619 6.155152 6 7 8 9 10 6 H 0.000000 7 H 2.485398 0.000000 8 H 4.307519 2.483316 0.000000 9 C 3.887522 3.407453 2.163484 0.000000 10 C 5.364899 4.673203 2.753390 1.480856 0.000000 11 H 5.910374 5.358760 3.477995 2.161227 1.107275 12 H 5.920301 4.760626 2.453278 2.176969 1.103404 13 C 3.406292 3.887984 3.422935 1.411408 2.478539 14 C 4.694495 5.388653 4.657980 2.495785 2.805070 15 H 5.385350 5.927330 4.961194 2.871727 2.859924 16 H 4.779054 5.938574 5.570760 3.445287 3.900345 17 S 6.039850 5.745090 4.124143 2.662511 1.845043 18 O 5.536443 5.952798 4.901984 2.904173 2.719639 19 O 7.436895 7.052245 5.166833 3.858892 2.645754 11 12 13 14 15 11 H 0.000000 12 H 1.749837 0.000000 13 C 2.862439 3.432515 0.000000 14 C 2.865035 3.903444 1.503742 0.000000 15 H 2.484161 3.932175 2.181178 1.106852 0.000000 16 H 3.956284 4.992091 2.196080 1.108866 1.803571 17 S 2.466541 2.440362 3.016030 2.717758 3.093298 18 O 3.015521 3.693938 2.397150 1.431463 2.078753 19 O 2.812200 2.977887 4.253436 3.645357 3.663342 16 17 18 19 16 H 0.000000 17 S 3.582489 0.000000 18 O 1.992787 1.700808 0.000000 19 O 4.464155 1.458568 2.580977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981507 0.7161556 0.5885282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4964535691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760656630134E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174071 -0.000007562 0.000156612 2 6 -0.000485498 0.000184908 0.000805962 3 6 -0.000582090 0.000129054 0.000683876 4 6 -0.000403186 0.000008181 -0.000198610 5 1 -0.000005353 0.000000923 0.000021211 6 1 -0.000035431 0.000022885 0.000127427 7 1 -0.000054348 0.000030795 0.000111022 8 1 -0.000040720 0.000000022 -0.000031145 9 6 -0.000100157 -0.000178474 -0.000728981 10 6 -0.000072059 -0.000437350 -0.000980106 11 1 -0.000030941 -0.000106185 -0.000087337 12 1 -0.000019972 -0.000010869 -0.000143914 13 6 -0.000043955 -0.000136992 -0.000480564 14 6 0.000001657 -0.000170789 -0.000471699 15 1 -0.000005339 -0.000015495 -0.000037602 16 1 0.000001151 -0.000013666 -0.000039601 17 16 0.001788732 0.000230225 0.000115023 18 8 0.000080244 -0.000167729 -0.000545273 19 8 0.000181335 0.000638118 0.001723698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788732 RMS 0.000445722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011440540 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.33609 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133966 1.193845 -0.103687 2 6 0 -3.144038 0.272878 -0.398295 3 6 0 -2.901061 -1.099490 -0.278396 4 6 0 -1.647542 -1.560562 0.131634 5 1 0 -2.326847 2.261628 -0.200801 6 1 0 -4.120805 0.625491 -0.725389 7 1 0 -3.691440 -1.813064 -0.508883 8 1 0 -1.464329 -2.629031 0.226010 9 6 0 -0.626120 -0.643165 0.412058 10 6 0 0.747495 -1.078034 0.754346 11 1 0 1.033542 -0.795313 1.786246 12 1 0 0.894071 -2.171050 0.713722 13 6 0 -0.874045 0.741568 0.299027 14 6 0 0.274733 1.681363 0.540151 15 1 0 0.624506 1.659717 1.590101 16 1 0 0.056047 2.730276 0.254478 17 16 0 1.863455 -0.275473 -0.476129 18 8 0 1.361212 1.341651 -0.327517 19 8 0 3.211595 -0.413920 0.063731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398291 0.000000 3 C 2.424529 1.398859 0.000000 4 C 2.806909 2.425248 1.397147 0.000000 5 H 1.089402 2.159151 3.410697 3.896294 0.000000 6 H 2.158024 1.088761 2.159430 3.410329 2.484034 7 H 3.410485 2.159405 1.089501 2.156742 4.308148 8 H 3.895060 3.410609 2.158268 1.088164 4.984441 9 C 2.431913 2.799235 2.420809 1.401270 3.421388 10 C 3.768351 4.277566 3.791962 2.521271 4.638667 11 H 4.190669 4.833780 4.453804 3.242153 4.958373 12 H 4.599966 4.849298 4.066394 2.677932 5.555115 13 C 1.397904 2.420495 2.798518 2.434363 2.161260 14 C 2.540479 3.814775 4.299863 3.791056 2.766575 15 H 3.270340 4.480956 4.851198 4.202324 3.504300 16 H 2.699085 4.087232 4.867807 4.618290 2.470849 17 S 4.275159 5.038029 4.839288 3.787866 4.906253 18 O 3.505456 4.630828 4.912082 4.205503 3.803183 19 O 5.584619 6.409308 6.160488 4.993057 6.156532 6 7 8 9 10 6 H 0.000000 7 H 2.485513 0.000000 8 H 4.307428 2.483121 0.000000 9 C 3.887943 3.407783 2.163532 0.000000 10 C 5.365814 4.673346 2.752617 1.480908 0.000000 11 H 5.907139 5.350597 3.469325 2.160097 1.107506 12 H 5.919516 4.759183 2.451461 2.176330 1.103549 13 C 3.406517 3.888005 3.422675 1.411286 2.479447 14 C 4.694381 5.389065 4.658596 2.496272 2.807784 15 H 5.380437 5.923963 4.961587 2.873172 2.865117 16 H 4.778740 5.938713 5.570864 3.445329 3.902716 17 S 6.056834 5.763863 4.135986 2.668718 1.844869 18 O 5.542897 5.959397 4.904731 2.904471 2.720653 19 O 7.447629 7.066639 5.176613 3.860303 2.643821 11 12 13 14 15 11 H 0.000000 12 H 1.749975 0.000000 13 C 2.865783 3.432426 0.000000 14 C 2.874451 3.905738 1.503677 0.000000 15 H 2.496589 3.938970 2.180717 1.106890 0.000000 16 H 3.966307 4.993615 2.195909 1.108897 1.803644 17 S 2.465224 2.438988 3.021447 2.717732 3.090188 18 O 3.023570 3.693436 2.397713 1.431324 2.078740 19 O 2.802934 2.980086 4.252408 3.639003 3.650042 16 17 18 19 16 H 0.000000 17 S 3.582603 0.000000 18 O 1.992600 1.699830 0.000000 19 O 4.458682 1.458800 2.580508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068459 0.7139948 0.5866491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4282324831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762941810543E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162539 0.000001188 0.000200635 2 6 -0.000435850 0.000175791 0.000762698 3 6 -0.000508182 0.000124172 0.000603271 4 6 -0.000356542 0.000012454 -0.000209450 5 1 -0.000005750 0.000001446 0.000027343 6 1 -0.000030463 0.000020963 0.000119782 7 1 -0.000047352 0.000027616 0.000096479 8 1 -0.000035961 0.000000744 -0.000033352 9 6 -0.000087806 -0.000156168 -0.000667426 10 6 -0.000060497 -0.000405234 -0.000918535 11 1 -0.000027928 -0.000100121 -0.000084631 12 1 -0.000018736 -0.000006923 -0.000135504 13 6 -0.000045399 -0.000119380 -0.000410378 14 6 0.000013504 -0.000158084 -0.000448555 15 1 0.000001198 -0.000014617 -0.000037123 16 1 0.000001783 -0.000012409 -0.000036642 17 16 0.001683025 0.000201111 0.000122113 18 8 0.000013661 -0.000188804 -0.000617051 19 8 0.000109832 0.000596253 0.001666327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683025 RMS 0.000420902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012120131 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.60526 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136318 1.194268 -0.100444 2 6 0 -3.150332 0.275296 -0.387309 3 6 0 -2.908520 -1.097535 -0.270111 4 6 0 -1.652152 -1.560697 0.128576 5 1 0 -2.328126 2.262427 -0.195588 6 1 0 -4.129233 0.629694 -0.705945 7 1 0 -3.702056 -1.809739 -0.493827 8 1 0 -1.469766 -2.629560 0.220128 9 6 0 -0.627090 -0.645197 0.402592 10 6 0 0.746349 -1.083760 0.741036 11 1 0 1.029919 -0.811319 1.776625 12 1 0 0.891111 -2.176758 0.690715 13 6 0 -0.874274 0.739860 0.293514 14 6 0 0.275058 1.679131 0.533636 15 1 0 0.625199 1.657209 1.583482 16 1 0 0.056341 2.728135 0.248239 17 16 0 1.872112 -0.274384 -0.475757 18 8 0 1.360954 1.339540 -0.334660 19 8 0 3.213581 -0.407539 0.082379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398223 0.000000 3 C 2.424344 1.398883 0.000000 4 C 2.806545 2.425190 1.397115 0.000000 5 H 1.089406 2.159044 3.410536 3.895933 0.000000 6 H 2.158028 1.088748 2.159493 3.410303 2.484002 7 H 3.410329 2.159425 1.089488 2.156737 4.308035 8 H 3.894704 3.410494 2.158112 1.088171 4.984089 9 C 2.431963 2.799644 2.421170 1.401420 3.421348 10 C 3.769252 4.278354 3.792185 2.520989 4.639679 11 H 4.191756 4.830925 4.447735 3.235914 4.961250 12 H 4.599464 4.848501 4.065108 2.676513 5.554762 13 C 1.398014 2.420699 2.798544 2.434104 2.161276 14 C 2.540056 3.814734 4.300122 3.791398 2.765605 15 H 3.267399 4.477537 4.848875 4.202142 3.500501 16 H 2.698533 4.086942 4.867734 4.618154 2.469726 17 S 4.285476 5.053209 4.855338 3.800034 4.914865 18 O 3.508114 4.635417 4.916493 4.207704 3.805308 19 O 5.587542 6.417653 6.170937 5.000727 6.157637 6 7 8 9 10 6 H 0.000000 7 H 2.485620 0.000000 8 H 4.307332 2.482933 0.000000 9 C 3.888343 3.408100 2.163584 0.000000 10 C 5.366654 4.673354 2.751729 1.480950 0.000000 11 H 5.903941 5.342601 3.460796 2.158990 1.107737 12 H 5.918672 4.757628 2.449535 2.175690 1.103691 13 C 3.406730 3.888022 3.422425 1.411163 2.480379 14 C 4.694216 5.389372 4.659133 2.496707 2.810462 15 H 5.376047 5.921155 4.962258 2.874683 2.870070 16 H 4.778383 5.938730 5.570879 3.445326 3.905061 17 S 6.073424 5.781781 4.147200 2.674885 1.844727 18 O 5.548322 5.964676 4.906580 2.904314 2.721625 19 O 7.457494 7.079846 5.185566 3.861317 2.641655 11 12 13 14 15 11 H 0.000000 12 H 1.750112 0.000000 13 C 2.869098 3.432348 0.000000 14 C 2.883951 3.907950 1.503613 0.000000 15 H 2.508930 3.945509 2.180359 1.106912 0.000000 16 H 3.976374 4.995058 2.195753 1.108918 1.803706 17 S 2.463902 2.437632 3.027062 2.717660 3.086471 18 O 3.032046 3.692763 2.398012 1.431233 2.078826 19 O 2.793186 2.982294 4.251078 3.632181 3.635411 16 17 18 19 16 H 0.000000 17 S 3.582780 0.000000 18 O 1.992481 1.698806 0.000000 19 O 4.452879 1.459036 2.580395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152022 0.7119663 0.5848988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3671549012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765094129525E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149290 0.000008577 0.000236302 2 6 -0.000391233 0.000167712 0.000723183 3 6 -0.000444201 0.000120394 0.000531022 4 6 -0.000316179 0.000015664 -0.000219712 5 1 -0.000005644 0.000001722 0.000032364 6 1 -0.000025959 0.000019252 0.000113007 7 1 -0.000041480 0.000024871 0.000083596 8 1 -0.000031957 0.000001455 -0.000035382 9 6 -0.000076505 -0.000137403 -0.000612227 10 6 -0.000050893 -0.000377531 -0.000858157 11 1 -0.000025460 -0.000094324 -0.000081530 12 1 -0.000017662 -0.000003804 -0.000127136 13 6 -0.000044416 -0.000104838 -0.000350322 14 6 0.000025086 -0.000147217 -0.000428256 15 1 0.000006514 -0.000013644 -0.000036929 16 1 0.000002495 -0.000011451 -0.000034300 17 16 0.001578075 0.000166950 0.000132143 18 8 -0.000037705 -0.000208659 -0.000669635 19 8 0.000046414 0.000572275 0.001601973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601973 RMS 0.000398115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012813038 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.87445 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138638 1.194786 -0.096525 2 6 0 -3.156309 0.277770 -0.376265 3 6 0 -2.915475 -1.095541 -0.262400 4 6 0 -1.656443 -1.560765 0.125184 5 1 0 -2.329508 2.263329 -0.189253 6 1 0 -4.137252 0.633932 -0.686498 7 1 0 -3.711894 -1.806402 -0.480002 8 1 0 -1.474788 -2.630027 0.213565 9 6 0 -0.627983 -0.647120 0.393380 10 6 0 0.745266 -1.089415 0.727875 11 1 0 1.026489 -0.827279 1.767003 12 1 0 0.888177 -2.182305 0.667844 13 6 0 -0.874494 0.738260 0.288545 14 6 0 0.275582 1.676932 0.527046 15 1 0 0.626838 1.654743 1.576522 16 1 0 0.056796 2.726032 0.242008 17 16 0 1.880648 -0.273441 -0.475321 18 8 0 1.360141 1.337106 -0.342746 19 8 0 3.215046 -0.401002 0.101382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398151 0.000000 3 C 2.424168 1.398910 0.000000 4 C 2.806195 2.425131 1.397074 0.000000 5 H 1.089410 2.158940 3.410384 3.895585 0.000000 6 H 2.158028 1.088736 2.159555 3.410270 2.483975 7 H 3.410179 2.159446 1.089475 2.156725 4.307928 8 H 3.894362 3.410381 2.157955 1.088178 4.983748 9 C 2.432016 2.800036 2.421518 1.401573 3.421310 10 C 3.770161 4.279089 3.792322 2.520638 4.640716 11 H 4.192793 4.828098 4.441793 3.229814 4.964022 12 H 4.598980 4.847680 4.063764 2.675048 5.554437 13 C 1.398126 2.420889 2.798566 2.433855 2.161294 14 C 2.539639 3.814643 4.300312 3.791688 2.764677 15 H 3.264736 4.474554 4.847028 4.202291 3.496901 16 H 2.698009 4.086599 4.867571 4.617951 2.468709 17 S 4.295793 5.067995 4.870727 3.811669 4.923662 18 O 3.510318 4.639141 4.919870 4.209085 3.807224 19 O 5.589959 6.425188 6.180454 5.007697 6.158345 6 7 8 9 10 6 H 0.000000 7 H 2.485719 0.000000 8 H 4.307234 2.482748 0.000000 9 C 3.888727 3.408406 2.163639 0.000000 10 C 5.367435 4.673255 2.750753 1.480988 0.000000 11 H 5.900766 5.334790 3.452457 2.157910 1.107966 12 H 5.917802 4.755997 2.447535 2.175055 1.103828 13 C 3.406932 3.888034 3.422183 1.411040 2.481335 14 C 4.694001 5.389594 4.659610 2.497102 2.813114 15 H 5.372138 5.918903 4.963239 2.876278 2.874827 16 H 4.777976 5.938627 5.570811 3.445286 3.907389 17 S 6.089585 5.798837 4.157765 2.680953 1.844610 18 O 5.552833 5.968753 4.907591 2.903734 2.722554 19 O 7.466467 7.091943 5.193812 3.861957 2.639360 11 12 13 14 15 11 H 0.000000 12 H 1.750251 0.000000 13 C 2.872366 3.432284 0.000000 14 C 2.893515 3.910091 1.503550 0.000000 15 H 2.521198 3.951827 2.180097 1.106921 0.000000 16 H 3.986469 4.996429 2.195611 1.108929 1.803756 17 S 2.462588 2.436305 3.032793 2.717523 3.082206 18 O 3.040876 3.691923 2.398069 1.431184 2.078994 19 O 2.783126 2.984667 4.249386 3.624838 3.619524 16 17 18 19 16 H 0.000000 17 S 3.582993 0.000000 18 O 1.992426 1.697753 0.000000 19 O 4.446646 1.459273 2.580493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232260 0.7100690 0.5832772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3131865931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767126594751E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135231 0.000014517 0.000264197 2 6 -0.000351145 0.000160089 0.000686420 3 6 -0.000389018 0.000117284 0.000467027 4 6 -0.000281407 0.000018081 -0.000228110 5 1 -0.000005194 0.000001770 0.000036330 6 1 -0.000021889 0.000017683 0.000106851 7 1 -0.000036528 0.000022528 0.000072310 8 1 -0.000028610 0.000002171 -0.000037040 9 6 -0.000066340 -0.000121567 -0.000562741 10 6 -0.000042814 -0.000353292 -0.000800449 11 1 -0.000023406 -0.000088863 -0.000078268 12 1 -0.000016693 -0.000001304 -0.000119071 13 6 -0.000041864 -0.000092761 -0.000299131 14 6 0.000035685 -0.000137806 -0.000409988 15 1 0.000010726 -0.000012630 -0.000036900 16 1 0.000003205 -0.000010718 -0.000032418 17 16 0.001476478 0.000132611 0.000143130 18 8 -0.000076688 -0.000226265 -0.000705332 19 8 -0.000009267 0.000558473 0.001533183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533183 RMS 0.000377073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013514051 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 9.14364 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140896 1.195389 -0.091993 2 6 0 -3.161972 0.280296 -0.365180 3 6 0 -2.921963 -1.093509 -0.255240 4 6 0 -1.660441 -1.560774 0.121475 5 1 0 -2.330935 2.264324 -0.181896 6 1 0 -4.144872 0.638205 -0.667056 7 1 0 -3.721022 -1.803050 -0.467343 8 1 0 -1.479442 -2.630438 0.206358 9 6 0 -0.628802 -0.648952 0.384415 10 6 0 0.744240 -1.095012 0.714901 11 1 0 1.023221 -0.843175 1.757418 12 1 0 0.885264 -2.187705 0.645174 13 6 0 -0.874683 0.736750 0.284071 14 6 0 0.276301 1.674763 0.520378 15 1 0 0.629326 1.652350 1.569253 16 1 0 0.057417 2.723955 0.235741 17 16 0 1.889031 -0.272662 -0.474810 18 8 0 1.358858 1.334353 -0.351650 19 8 0 3.215999 -0.394233 0.120630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398078 0.000000 3 C 2.423999 1.398940 0.000000 4 C 2.805858 2.425071 1.397028 0.000000 5 H 1.089412 2.158838 3.410240 3.895249 0.000000 6 H 2.158025 1.088724 2.159614 3.410233 2.483951 7 H 3.410032 2.159469 1.089463 2.156710 4.307824 8 H 3.894031 3.410269 2.157797 1.088185 4.983419 9 C 2.432074 2.800419 2.421855 1.401726 3.421278 10 C 3.771077 4.279783 3.792390 2.520234 4.641776 11 H 4.193769 4.825293 4.435982 3.223864 4.966674 12 H 4.598520 4.846851 4.062387 2.673559 5.554146 13 C 1.398238 2.421067 2.798582 2.433612 2.161314 14 C 2.539220 3.814508 4.300443 3.791938 2.763775 15 H 3.262313 4.471969 4.845635 4.202768 3.493448 16 H 2.697500 4.086201 4.867320 4.617683 2.467774 17 S 4.306047 5.082364 4.885455 3.822766 4.932566 18 O 3.512124 4.642104 4.922321 4.209724 3.808968 19 O 5.591818 6.431914 6.189091 5.014029 6.158565 6 7 8 9 10 6 H 0.000000 7 H 2.485812 0.000000 8 H 4.307133 2.482564 0.000000 9 C 3.889102 3.408704 2.163696 0.000000 10 C 5.368171 4.673070 2.749711 1.481025 0.000000 11 H 5.897605 5.327172 3.444332 2.156858 1.108194 12 H 5.916924 4.754317 2.445487 2.174432 1.103960 13 C 3.407123 3.888039 3.421947 1.410920 2.482313 14 C 4.693743 5.389746 4.660042 2.497468 2.815752 15 H 5.368663 5.917182 4.964540 2.877971 2.879430 16 H 4.777513 5.938409 5.570666 3.445214 3.909710 17 S 6.105295 5.815053 4.167699 2.686884 1.844511 18 O 5.556541 5.971755 4.907839 2.902771 2.723435 19 O 7.474544 7.103009 5.201454 3.862248 2.637014 11 12 13 14 15 11 H 0.000000 12 H 1.750394 0.000000 13 C 2.875579 3.432236 0.000000 14 C 2.903131 3.912169 1.503488 0.000000 15 H 2.533417 3.957960 2.179922 1.106918 0.000000 16 H 3.996585 4.997736 2.195480 1.108933 1.803794 17 S 2.461292 2.435016 3.038574 2.717308 3.077454 18 O 3.049991 3.690913 2.397911 1.431169 2.079233 19 O 2.772886 2.987308 4.247295 3.616955 3.602483 16 17 18 19 16 H 0.000000 17 S 3.583212 0.000000 18 O 1.992429 1.696687 0.000000 19 O 4.439931 1.459511 2.580703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309231 0.7082984 0.5817811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2660789291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769049729897E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120968 0.000018988 0.000284902 2 6 -0.000315095 0.000152576 0.000651774 3 6 -0.000341501 0.000114464 0.000410985 4 6 -0.000251535 0.000019897 -0.000233974 5 1 -0.000004510 0.000001617 0.000039303 6 1 -0.000018217 0.000016210 0.000101159 7 1 -0.000032318 0.000020540 0.000062536 8 1 -0.000025812 0.000002885 -0.000038228 9 6 -0.000057304 -0.000108168 -0.000518327 10 6 -0.000035911 -0.000331826 -0.000746288 11 1 -0.000021678 -0.000083766 -0.000075022 12 1 -0.000015798 0.000000758 -0.000111459 13 6 -0.000038310 -0.000082695 -0.000255821 14 6 0.000044899 -0.000129479 -0.000393220 15 1 0.000013945 -0.000011596 -0.000036931 16 1 0.000003857 -0.000010146 -0.000030895 17 16 0.001379781 0.000100937 0.000154015 18 8 -0.000105270 -0.000240879 -0.000726116 19 8 -0.000058255 0.000549683 0.001461608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461608 RMS 0.000357479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014236602 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.41285 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.143068 1.196062 -0.086915 2 6 0 -3.167333 0.282868 -0.354066 3 6 0 -2.928025 -1.091442 -0.248591 4 6 0 -1.664175 -1.560728 0.117475 5 1 0 -2.332360 2.265395 -0.173628 6 1 0 -4.152104 0.642508 -0.647628 7 1 0 -3.729512 -1.799682 -0.455763 8 1 0 -1.483779 -2.630795 0.198564 9 6 0 -0.629547 -0.650707 0.375684 10 6 0 0.743266 -1.100565 0.702127 11 1 0 1.020087 -0.859006 1.747887 12 1 0 0.882369 -2.192971 0.622729 13 6 0 -0.874827 0.735314 0.280039 14 6 0 0.277204 1.672621 0.513634 15 1 0 0.632560 1.650056 1.561704 16 1 0 0.058197 2.721894 0.229399 17 16 0 1.897246 -0.272043 -0.474221 18 8 0 1.357189 1.331295 -0.361246 19 8 0 3.216449 -0.387190 0.140037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398002 0.000000 3 C 2.423834 1.398972 0.000000 4 C 2.805531 2.425012 1.396979 0.000000 5 H 1.089414 2.158738 3.410101 3.894924 0.000000 6 H 2.158019 1.088712 2.159672 3.410194 2.483930 7 H 3.409888 2.159491 1.089452 2.156691 4.307724 8 H 3.893712 3.410159 2.157638 1.088191 4.983100 9 C 2.432139 2.800795 2.422183 1.401880 3.421252 10 C 3.772003 4.280445 3.792403 2.519790 4.642855 11 H 4.194681 4.822506 4.430298 3.218062 4.969205 12 H 4.598087 4.846029 4.060993 2.672059 5.553890 13 C 1.398349 2.421235 2.798591 2.433374 2.161334 14 C 2.538796 3.814335 4.300526 3.792156 2.762885 15 H 3.260087 4.469739 4.844662 4.203561 3.490096 16 H 2.696996 4.085746 4.866983 4.617352 2.466898 17 S 4.316187 5.096304 4.899547 3.833344 4.941509 18 O 3.513594 4.644410 4.923962 4.209705 3.810579 19 O 5.593087 6.437840 6.196900 5.019780 6.158237 6 7 8 9 10 6 H 0.000000 7 H 2.485898 0.000000 8 H 4.307030 2.482380 0.000000 9 C 3.889471 3.408993 2.163754 0.000000 10 C 5.368872 4.672817 2.748619 1.481064 0.000000 11 H 5.894455 5.319740 3.436420 2.155834 1.108419 12 H 5.916052 4.752607 2.443412 2.173821 1.104086 13 C 3.407305 3.888038 3.421717 1.410803 2.483311 14 C 4.693446 5.389842 4.660442 2.497815 2.818387 15 H 5.365568 5.915956 4.966158 2.879768 2.883928 16 H 4.776993 5.938083 5.570450 3.445116 3.912030 17 S 6.120548 5.830474 4.177041 2.692657 1.844427 18 O 5.559564 5.973816 4.907407 2.901468 2.724263 19 O 7.481729 7.113121 5.208583 3.862209 2.634670 11 12 13 14 15 11 H 0.000000 12 H 1.750545 0.000000 13 C 2.878738 3.432205 0.000000 14 C 2.912798 3.914196 1.503425 0.000000 15 H 2.545630 3.963954 2.179824 1.106905 0.000000 16 H 4.006729 4.998986 2.195358 1.108930 1.803820 17 S 2.460019 2.433770 3.044350 2.717004 3.072277 18 O 3.059330 3.689731 2.397569 1.431183 2.079527 19 O 2.762571 2.990279 4.244780 3.608540 3.584410 16 17 18 19 16 H 0.000000 17 S 3.583411 0.000000 18 O 1.992487 1.695618 0.000000 19 O 4.432713 1.459750 2.580954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382996 0.7066486 0.5804052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2254449997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770871766295E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106926 0.000022031 0.000298967 2 6 -0.000282605 0.000145021 0.000618825 3 6 -0.000300562 0.000111613 0.000362422 4 6 -0.000225928 0.000021249 -0.000237037 5 1 -0.000003683 0.000001298 0.000041367 6 1 -0.000014903 0.000014808 0.000095827 7 1 -0.000028705 0.000018859 0.000054168 8 1 -0.000023470 0.000003578 -0.000038915 9 6 -0.000049342 -0.000096757 -0.000478413 10 6 -0.000029926 -0.000312592 -0.000696023 11 1 -0.000020206 -0.000079038 -0.000071918 12 1 -0.000014956 0.000002530 -0.000104367 13 6 -0.000034165 -0.000074322 -0.000219506 14 6 0.000052516 -0.000121912 -0.000377572 15 1 0.000016274 -0.000010550 -0.000036919 16 1 0.000004415 -0.000009679 -0.000029655 17 16 0.001288254 0.000073363 0.000164037 18 8 -0.000124976 -0.000252001 -0.000733783 19 8 -0.000101104 0.000542501 0.001388495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388495 RMS 0.000339010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014988488 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.68206 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145135 1.196791 -0.081362 2 6 0 -3.172403 0.285476 -0.342934 3 6 0 -2.933703 -1.089343 -0.242402 4 6 0 -1.667676 -1.560634 0.113219 5 1 0 -2.333742 2.266526 -0.164564 6 1 0 -4.158964 0.646832 -0.628220 7 1 0 -3.737437 -1.796299 -0.445150 8 1 0 -1.487846 -2.631102 0.190252 9 6 0 -0.630221 -0.652398 0.367168 10 6 0 0.742339 -1.106085 0.689549 11 1 0 1.017066 -0.874784 1.738411 12 1 0 0.879491 -2.198114 0.600502 13 6 0 -0.874913 0.733939 0.276393 14 6 0 0.278277 1.670507 0.506810 15 1 0 0.636430 1.647886 1.553906 16 1 0 0.059127 2.719840 0.222944 17 16 0 1.905282 -0.271576 -0.473550 18 8 0 1.355211 1.327957 -0.371410 19 8 0 3.216409 -0.379860 0.159530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397925 0.000000 3 C 2.423671 1.399004 0.000000 4 C 2.805214 2.424954 1.396927 0.000000 5 H 1.089416 2.158640 3.409966 3.894607 0.000000 6 H 2.158012 1.088701 2.159728 3.410155 2.483912 7 H 3.409744 2.159513 1.089441 2.156670 4.307625 8 H 3.893401 3.410051 2.157478 1.088198 4.982790 9 C 2.432210 2.801168 2.422504 1.402033 3.421233 10 C 3.772936 4.281082 3.792373 2.519314 4.643951 11 H 4.195535 4.819735 4.424729 3.212395 4.971625 12 H 4.597683 4.845218 4.059594 2.670559 5.553666 13 C 1.398458 2.421393 2.798593 2.433139 2.161353 14 C 2.538362 3.814128 4.300571 3.792351 2.761997 15 H 3.258020 4.467815 4.844068 4.204650 3.486800 16 H 2.696489 4.085234 4.866565 4.616964 2.466066 17 S 4.326176 5.109819 4.913039 3.843436 4.950430 18 O 3.514791 4.646167 4.924913 4.209118 3.812096 19 O 5.593748 6.442986 6.203934 5.025004 6.157319 6 7 8 9 10 6 H 0.000000 7 H 2.485979 0.000000 8 H 4.306927 2.482195 0.000000 9 C 3.889836 3.409276 2.163814 0.000000 10 C 5.369544 4.672508 2.747489 1.481108 0.000000 11 H 5.891311 5.312479 3.428707 2.154836 1.108642 12 H 5.915193 4.750881 2.441325 2.173227 1.104205 13 C 3.407477 3.888030 3.421492 1.410689 2.484329 14 C 4.693113 5.389892 4.660820 2.498151 2.821030 15 H 5.362796 5.915179 4.968082 2.881676 2.888370 16 H 4.776414 5.937657 5.570169 3.444995 3.914359 17 S 6.135347 5.845158 4.185847 2.698260 1.844354 18 O 5.562015 5.975072 4.906383 2.899870 2.725034 19 O 7.488042 7.122354 5.215271 3.861859 2.632366 11 12 13 14 15 11 H 0.000000 12 H 1.750705 0.000000 13 C 2.881852 3.432189 0.000000 14 C 2.922526 3.916180 1.503363 0.000000 15 H 2.557887 3.969858 2.179793 1.106886 0.000000 16 H 4.016916 5.000182 2.195243 1.108921 1.803836 17 S 2.458772 2.432568 3.050075 2.716604 3.066740 18 O 3.068837 3.688374 2.397073 1.431223 2.079866 19 O 2.752258 2.993609 4.241830 3.599615 3.565435 16 17 18 19 16 H 0.000000 17 S 3.583568 0.000000 18 O 1.992594 1.694555 0.000000 19 O 4.424996 1.459990 2.581200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453621 0.7051120 0.5791423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1908020508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772598864164E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093309 0.000023757 0.000307050 2 6 -0.000253299 0.000137276 0.000587221 3 6 -0.000265260 0.000108589 0.000320728 4 6 -0.000203926 0.000022232 -0.000237268 5 1 -0.000002772 0.000000852 0.000042595 6 1 -0.000011899 0.000013454 0.000090780 7 1 -0.000025572 0.000017430 0.000047078 8 1 -0.000021506 0.000004237 -0.000039100 9 6 -0.000042373 -0.000087054 -0.000442471 10 6 -0.000024691 -0.000295153 -0.000649634 11 1 -0.000018946 -0.000074665 -0.000069043 12 1 -0.000014157 0.000004136 -0.000097799 13 6 -0.000029778 -0.000067276 -0.000189392 14 6 0.000058425 -0.000114853 -0.000362714 15 1 0.000017816 -0.000009495 -0.000036786 16 1 0.000004854 -0.000009278 -0.000028635 17 16 0.001201975 0.000050438 0.000172918 18 8 -0.000137052 -0.000259423 -0.000730041 19 8 -0.000138529 0.000534795 0.001314515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314515 RMS 0.000321380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015796956 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.95128 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147084 1.197562 -0.075403 2 6 0 -3.177199 0.288109 -0.331789 3 6 0 -2.939040 -1.087218 -0.236615 4 6 0 -1.670975 -1.560498 0.108743 5 1 0 -2.335050 2.267699 -0.154817 6 1 0 -4.165471 0.651168 -0.608829 7 1 0 -3.744870 -1.792902 -0.435382 8 1 0 -1.491690 -2.631363 0.181496 9 6 0 -0.630828 -0.654037 0.358842 10 6 0 0.741454 -1.111586 0.677146 11 1 0 1.014136 -0.890533 1.728982 12 1 0 0.876628 -2.203147 0.578460 13 6 0 -0.874932 0.732611 0.273071 14 6 0 0.279502 1.668422 0.499902 15 1 0 0.640826 1.645861 1.545883 16 1 0 0.060191 2.717789 0.216341 17 16 0 1.913141 -0.271243 -0.472798 18 8 0 1.353001 1.324366 -0.382026 19 8 0 3.215890 -0.372246 0.179058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397847 0.000000 3 C 2.423511 1.399036 0.000000 4 C 2.804904 2.424898 1.396874 0.000000 5 H 1.089417 2.158543 3.409833 3.894297 0.000000 6 H 2.158003 1.088689 2.159783 3.410116 2.483896 7 H 3.409601 2.159534 1.089431 2.156647 4.307527 8 H 3.893097 3.409944 2.157318 1.088204 4.982486 9 C 2.432287 2.801538 2.422820 1.402186 3.421222 10 C 3.773877 4.281698 3.792307 2.518813 4.645063 11 H 4.196339 4.816976 4.419259 3.206843 4.973949 12 H 4.597303 4.844422 4.058198 2.669066 5.553470 13 C 1.398566 2.421544 2.798589 2.432907 2.161372 14 C 2.537914 3.813890 4.300584 3.792531 2.761100 15 H 3.256069 4.466146 4.843807 4.206012 3.483519 16 H 2.695973 4.084665 4.866070 4.616520 2.465263 17 S 4.335982 5.122921 4.925978 3.853083 4.959280 18 O 3.515778 4.647480 4.925292 4.208054 3.813557 19 O 5.593794 6.447373 6.210244 5.029745 6.155787 6 7 8 9 10 6 H 0.000000 7 H 2.486055 0.000000 8 H 4.306824 2.482010 0.000000 9 C 3.890199 3.409554 2.163874 0.000000 10 C 5.370191 4.672153 2.746329 1.481157 0.000000 11 H 5.888169 5.305363 3.421164 2.153862 1.108863 12 H 5.914350 4.749149 2.439237 2.172647 1.104317 13 C 3.407643 3.888016 3.421272 1.410581 2.485366 14 C 4.692748 5.389907 4.661186 2.498483 2.823696 15 H 5.360288 5.914798 4.970294 2.883696 2.892809 16 H 4.775777 5.937135 5.569828 3.444856 3.916705 17 S 6.149705 5.859175 4.194179 2.703689 1.844288 18 O 5.564007 5.975659 4.904856 2.898024 2.725747 19 O 7.493506 7.130777 5.221582 3.861213 2.630123 11 12 13 14 15 11 H 0.000000 12 H 1.750875 0.000000 13 C 2.884935 3.432186 0.000000 14 C 2.932333 3.918134 1.503300 0.000000 15 H 2.570249 3.975723 2.179816 1.106861 0.000000 16 H 4.027169 5.001331 2.195132 1.108908 1.803843 17 S 2.457553 2.431410 3.055714 2.716104 3.060906 18 O 3.078467 3.686843 2.396458 1.431283 2.080237 19 O 2.742008 2.997310 4.238439 3.590214 3.545691 16 17 18 19 16 H 0.000000 17 S 3.583664 0.000000 18 O 1.992744 1.693506 0.000000 19 O 4.416802 1.460230 2.581407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521180 0.7036807 0.5779843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1616131443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774235403963E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080307 0.000024302 0.000309769 2 6 -0.000226796 0.000129354 0.000556682 3 6 -0.000234697 0.000105231 0.000285223 4 6 -0.000185021 0.000022913 -0.000234809 5 1 -0.000001825 0.000000316 0.000043070 6 1 -0.000009160 0.000012135 0.000085963 7 1 -0.000022826 0.000016200 0.000041126 8 1 -0.000019850 0.000004846 -0.000038813 9 6 -0.000036290 -0.000078727 -0.000409981 10 6 -0.000020065 -0.000279125 -0.000606868 11 1 -0.000017866 -0.000070615 -0.000066449 12 1 -0.000013393 0.000005671 -0.000091724 13 6 -0.000025393 -0.000061318 -0.000164700 14 6 0.000062622 -0.000108120 -0.000348351 15 1 0.000018674 -0.000008436 -0.000036466 16 1 0.000005165 -0.000008914 -0.000027775 17 16 0.001120693 0.000032152 0.000180572 18 8 -0.000142631 -0.000263127 -0.000716546 19 8 -0.000171035 0.000525261 0.001240078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240078 RMS 0.000304342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016687514 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.22051 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.148906 1.198360 -0.069106 2 6 0 -3.181739 0.290756 -0.320632 3 6 0 -2.944079 -1.085072 -0.231167 4 6 0 -1.674100 -1.560325 0.104084 5 1 0 -2.336259 2.268896 -0.144499 6 1 0 -4.171647 0.655504 -0.589450 7 1 0 -3.751878 -1.789495 -0.426330 8 1 0 -1.495353 -2.631580 0.172369 9 6 0 -0.631373 -0.655636 0.350678 10 6 0 0.740609 -1.117079 0.664891 11 1 0 1.011279 -0.906286 1.719580 12 1 0 0.873779 -2.208079 0.556553 13 6 0 -0.874876 0.731318 0.270015 14 6 0 0.280860 1.666367 0.492907 15 1 0 0.645641 1.644002 1.537662 16 1 0 0.061371 2.715736 0.209557 17 16 0 1.920825 -0.271024 -0.471967 18 8 0 1.350627 1.320553 -0.392984 19 8 0 3.214903 -0.364362 0.198579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397768 0.000000 3 C 2.423350 1.399068 0.000000 4 C 2.804599 2.424843 1.396819 0.000000 5 H 1.089418 2.158448 3.409700 3.893993 0.000000 6 H 2.157993 1.088678 2.159837 3.410077 2.483881 7 H 3.409458 2.159554 1.089422 2.156622 4.307429 8 H 3.892799 3.409838 2.157159 1.088210 4.982187 9 C 2.432370 2.801907 2.423132 1.402338 3.421216 10 C 3.774825 4.282297 3.792211 2.518291 4.646187 11 H 4.197106 4.814226 4.413868 3.201383 4.976201 12 H 4.596945 4.843642 4.056808 2.667584 5.553298 13 C 1.398671 2.421689 2.798581 2.432677 2.161390 14 C 2.537450 3.813627 4.300573 3.792703 2.760188 15 H 3.254196 4.464680 4.843830 4.207619 3.480213 16 H 2.695442 4.084041 4.865502 4.616025 2.464477 17 S 4.345584 5.135627 4.938416 3.862334 4.968017 18 O 3.516612 4.648447 4.925212 4.206603 3.815000 19 O 5.593228 6.451030 6.215879 5.034045 6.153628 6 7 8 9 10 6 H 0.000000 7 H 2.486128 0.000000 8 H 4.306720 2.481824 0.000000 9 C 3.890561 3.409828 2.163934 0.000000 10 C 5.370817 4.671760 2.745144 1.481213 0.000000 11 H 5.885025 5.298362 3.413752 2.152910 1.109082 12 H 5.913523 4.747418 2.437158 2.172084 1.104424 13 C 3.407803 3.887998 3.421054 1.410476 2.486422 14 C 4.692351 5.389894 4.661548 2.498819 2.826397 15 H 5.357984 5.914756 4.972774 2.885832 2.897295 16 H 4.775082 5.936525 5.569431 3.444700 3.919078 17 S 6.163641 5.872597 4.202103 2.708946 1.844226 18 O 5.565644 5.975706 4.902916 2.895976 2.726403 19 O 7.498148 7.138456 5.227569 3.860286 2.627958 11 12 13 14 15 11 H 0.000000 12 H 1.751057 0.000000 13 C 2.888004 3.432194 0.000000 14 C 2.942241 3.920068 1.503238 0.000000 15 H 2.582781 3.981601 2.179884 1.106832 0.000000 16 H 4.037517 5.002437 2.195024 1.108891 1.803843 17 S 2.456361 2.430296 3.061237 2.715502 3.054836 18 O 3.088187 3.685139 2.395752 1.431360 2.080629 19 O 2.731864 3.001382 4.234609 3.580376 3.525305 16 17 18 19 16 H 0.000000 17 S 3.583683 0.000000 18 O 1.992931 1.692478 0.000000 19 O 4.408162 1.460472 2.581552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585745 0.7023463 0.5769227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1373182287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775784322414E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068004 0.000023833 0.000307776 2 6 -0.000202779 0.000121245 0.000526953 3 6 -0.000208105 0.000101484 0.000255158 4 6 -0.000168702 0.000023343 -0.000229881 5 1 -0.000000875 -0.000000274 0.000042877 6 1 -0.000006643 0.000010841 0.000081326 7 1 -0.000020392 0.000015118 0.000036172 8 1 -0.000018446 0.000005394 -0.000038092 9 6 -0.000031006 -0.000071538 -0.000380431 10 6 -0.000015932 -0.000264183 -0.000567352 11 1 -0.000016937 -0.000066843 -0.000064162 12 1 -0.000012657 0.000007211 -0.000086082 13 6 -0.000021219 -0.000056205 -0.000144674 14 6 0.000065167 -0.000101581 -0.000334218 15 1 0.000018951 -0.000007380 -0.000035918 16 1 0.000005344 -0.000008567 -0.000027021 17 16 0.001044023 0.000018198 0.000187007 18 8 -0.000142762 -0.000263246 -0.000694875 19 8 -0.000199030 0.000513149 0.001165439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165439 RMS 0.000287700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017687583 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.48974 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.150594 1.199172 -0.062531 2 6 0 -3.186041 0.293409 -0.309462 3 6 0 -2.948858 -1.082911 -0.225997 4 6 0 -1.677080 -1.560120 0.099278 5 1 0 -2.337347 2.270102 -0.133712 6 1 0 -4.177512 0.659829 -0.570073 7 1 0 -3.758525 -1.786079 -0.417865 8 1 0 -1.498875 -2.631756 0.162942 9 6 0 -0.631860 -0.657203 0.342650 10 6 0 0.739797 -1.122577 0.652749 11 1 0 1.008478 -0.922081 1.710179 12 1 0 0.870944 -2.212919 0.534719 13 6 0 -0.874742 0.730049 0.267166 14 6 0 0.282332 1.664345 0.485819 15 1 0 0.650776 1.642325 1.529262 16 1 0 0.062648 2.713678 0.202563 17 16 0 1.928345 -0.270899 -0.471057 18 8 0 1.348153 1.316550 -0.404189 19 8 0 3.213459 -0.356232 0.218066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397689 0.000000 3 C 2.423189 1.399099 0.000000 4 C 2.804298 2.424788 1.396764 0.000000 5 H 1.089419 2.158352 3.409568 3.893691 0.000000 6 H 2.157982 1.088667 2.159889 3.410039 2.483867 7 H 3.409315 2.159573 1.089413 2.156596 4.307330 8 H 3.892504 3.409733 2.156999 1.088216 4.981892 9 C 2.432458 2.802276 2.423441 1.402489 3.421216 10 C 3.775779 4.282882 3.792090 2.517751 4.647323 11 H 4.197850 4.811481 4.408531 3.195984 4.978404 12 H 4.596603 4.842876 4.055427 2.666117 5.553144 13 C 1.398776 2.421829 2.798569 2.432449 2.161407 14 C 2.536967 3.813338 4.300544 3.792872 2.759254 15 H 3.252363 4.463367 4.844090 4.209444 3.476848 16 H 2.694892 4.083363 4.864865 4.615482 2.463700 17 S 4.354968 5.147961 4.950407 3.871236 4.976607 18 O 3.517348 4.649162 4.924781 4.204848 3.816455 19 O 5.592055 6.453985 6.220884 5.037939 6.150840 6 7 8 9 10 6 H 0.000000 7 H 2.486199 0.000000 8 H 4.306616 2.481637 0.000000 9 C 3.890923 3.410099 2.163994 0.000000 10 C 5.371424 4.671333 2.743936 1.481276 0.000000 11 H 5.881877 5.291443 3.406428 2.151977 1.109299 12 H 5.912711 4.745692 2.435095 2.171535 1.104525 13 C 3.407960 3.887978 3.420839 1.410375 2.487496 14 C 4.691926 5.389860 4.661913 2.499165 2.829147 15 H 5.355826 5.914997 4.975500 2.888084 2.901876 16 H 4.774329 5.935832 5.568985 3.444532 3.921487 17 S 6.177180 5.885499 4.209684 2.714037 1.844164 18 O 5.567026 5.975337 4.900646 2.893773 2.727006 19 O 7.502000 7.145449 5.233273 3.859091 2.625878 11 12 13 14 15 11 H 0.000000 12 H 1.751252 0.000000 13 C 2.891079 3.432210 0.000000 14 C 2.952278 3.921993 1.503176 0.000000 15 H 2.595546 3.987542 2.179986 1.106802 0.000000 16 H 4.047993 5.003502 2.194916 1.108872 1.803836 17 S 2.455195 2.429223 3.066622 2.714799 3.048587 18 O 3.097967 3.683263 2.394987 1.431450 2.081033 19 O 2.721861 3.005816 4.230344 3.570144 3.504398 16 17 18 19 16 H 0.000000 17 S 3.583614 0.000000 18 O 1.993148 1.691475 0.000000 19 O 4.399114 1.460716 2.581621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647386 0.7011008 0.5759488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173603725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777247456274E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056468 0.000022524 0.000301694 2 6 -0.000180943 0.000112995 0.000497811 3 6 -0.000184794 0.000097306 0.000229795 4 6 -0.000154546 0.000023560 -0.000222756 5 1 0.000000051 -0.000000887 0.000042100 6 1 -0.000004313 0.000009567 0.000076824 7 1 -0.000018209 0.000014140 0.000032071 8 1 -0.000017244 0.000005873 -0.000036987 9 6 -0.000026417 -0.000065258 -0.000353344 10 6 -0.000012199 -0.000250039 -0.000530638 11 1 -0.000016137 -0.000063300 -0.000062188 12 1 -0.000011945 0.000008810 -0.000080807 13 6 -0.000017406 -0.000051743 -0.000128577 14 6 0.000066175 -0.000095151 -0.000320073 15 1 0.000018745 -0.000006341 -0.000035121 16 1 0.000005398 -0.000008222 -0.000026318 17 16 0.000971519 0.000008097 0.000192278 18 8 -0.000138447 -0.000260015 -0.000666529 19 8 -0.000222820 0.000498083 0.001090767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090767 RMS 0.000271311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018827072 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.75898 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152145 1.199985 -0.055736 2 6 0 -3.190122 0.296056 -0.298275 3 6 0 -2.953413 -1.080739 -0.221044 4 6 0 -1.679939 -1.559888 0.094358 5 1 0 -2.338301 2.271301 -0.122553 6 1 0 -4.183087 0.664134 -0.550685 7 1 0 -3.764868 -1.782658 -0.409863 8 1 0 -1.502290 -2.631894 0.153281 9 6 0 -0.632294 -0.658746 0.334726 10 6 0 0.739017 -1.128091 0.640681 11 1 0 1.005718 -0.937958 1.700749 12 1 0 0.868120 -2.217672 0.512889 13 6 0 -0.874526 0.728795 0.264471 14 6 0 0.283899 1.662357 0.478632 15 1 0 0.656140 1.640843 1.520705 16 1 0 0.064002 2.711613 0.195334 17 16 0 1.935710 -0.270846 -0.470069 18 8 0 1.345636 1.312390 -0.415557 19 8 0 3.211570 -0.347881 0.237500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397609 0.000000 3 C 2.423028 1.399128 0.000000 4 C 2.803999 2.424735 1.396709 0.000000 5 H 1.089420 2.158257 3.409434 3.893392 0.000000 6 H 2.157971 1.088657 2.159941 3.410001 2.483852 7 H 3.409170 2.159591 1.089404 2.156570 4.307229 8 H 3.892210 3.409628 2.156839 1.088222 4.981598 9 C 2.432548 2.802645 2.423748 1.402639 3.421219 10 C 3.776739 4.283452 3.791946 2.517194 4.648471 11 H 4.198588 4.808737 4.403225 3.190618 4.980586 12 H 4.596273 4.842122 4.054058 2.664668 5.553000 13 C 1.398879 2.421968 2.798555 2.432221 2.161423 14 C 2.536463 3.813028 4.300501 3.793045 2.758291 15 H 3.250537 4.462160 4.844540 4.211462 3.473392 16 H 2.694320 4.082632 4.864164 4.614894 2.462922 17 S 4.364124 5.159946 4.962002 3.879836 4.985023 18 O 3.518037 4.649709 4.924097 4.202869 3.817952 19 O 5.590287 6.456265 6.225299 5.041459 6.147424 6 7 8 9 10 6 H 0.000000 7 H 2.486268 0.000000 8 H 4.306511 2.481449 0.000000 9 C 3.891285 3.410368 2.164054 0.000000 10 C 5.372014 4.670876 2.742707 1.481346 0.000000 11 H 5.878720 5.284571 3.399144 2.151060 1.109515 12 H 5.911911 4.743974 2.433053 2.170999 1.104620 13 C 3.408113 3.887955 3.420626 1.410277 2.488591 14 C 4.691472 5.389811 4.662286 2.499527 2.831959 15 H 5.353760 5.915468 4.978448 2.890452 2.906597 16 H 4.773519 5.935063 5.568492 3.444354 3.923940 17 S 6.190345 5.897948 4.216985 2.718972 1.844102 18 O 5.568239 5.974664 4.898126 2.891454 2.727558 19 O 7.505089 7.151807 5.238729 3.857638 2.623890 11 12 13 14 15 11 H 0.000000 12 H 1.751460 0.000000 13 C 2.894180 3.432230 0.000000 14 C 2.962470 3.923916 1.503114 0.000000 15 H 2.608607 3.993591 2.180114 1.106772 0.000000 16 H 4.058629 5.004528 2.194807 1.108851 1.803825 17 S 2.454053 2.428186 3.071850 2.713998 3.042209 18 O 3.107791 3.681219 2.394190 1.431550 2.081440 19 O 2.712024 3.010600 4.225653 3.559558 3.483081 16 17 18 19 16 H 0.000000 17 S 3.583450 0.000000 18 O 1.993389 1.690501 0.000000 19 O 4.389700 1.460960 2.581606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706161 0.6999366 0.5750545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1012040395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778625860858E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045730 0.000020550 0.000292129 2 6 -0.000161025 0.000104641 0.000469069 3 6 -0.000164187 0.000092700 0.000208384 4 6 -0.000142160 0.000023598 -0.000213711 5 1 0.000000936 -0.000001503 0.000040819 6 1 -0.000002144 0.000008311 0.000072421 7 1 -0.000016227 0.000013233 0.000028690 8 1 -0.000016201 0.000006282 -0.000035550 9 6 -0.000022442 -0.000059706 -0.000328273 10 6 -0.000008776 -0.000236452 -0.000496271 11 1 -0.000015446 -0.000059936 -0.000060517 12 1 -0.000011253 0.000010507 -0.000075823 13 6 -0.000014074 -0.000047763 -0.000115708 14 6 0.000065813 -0.000088775 -0.000305722 15 1 0.000018147 -0.000005332 -0.000034076 16 1 0.000005339 -0.000007871 -0.000025619 17 16 0.000902746 0.000001306 0.000196452 18 8 -0.000130636 -0.000253740 -0.000632889 19 8 -0.000242679 0.000479950 0.001016194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016194 RMS 0.000255082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020140341 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.02822 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153558 1.200790 -0.048774 2 6 0 -3.193998 0.298688 -0.287065 3 6 0 -2.957776 -1.078564 -0.216249 4 6 0 -1.682700 -1.559634 0.089356 5 1 0 -2.339109 2.272482 -0.111109 6 1 0 -4.188392 0.668407 -0.531272 7 1 0 -3.770957 -1.779235 -0.402207 8 1 0 -1.505628 -2.631996 0.143448 9 6 0 -0.632678 -0.660272 0.326881 10 6 0 0.738264 -1.133629 0.628650 11 1 0 1.002985 -0.953957 1.691260 12 1 0 0.865307 -2.222343 0.490995 13 6 0 -0.874228 0.727548 0.261880 14 6 0 0.285543 1.660407 0.471341 15 1 0 0.661652 1.639568 1.512008 16 1 0 0.065413 2.709539 0.187852 17 16 0 1.942932 -0.270845 -0.469005 18 8 0 1.343127 1.308105 -0.427013 19 8 0 3.209243 -0.339339 0.256866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397528 0.000000 3 C 2.422864 1.399157 0.000000 4 C 2.803699 2.424681 1.396654 0.000000 5 H 1.089421 2.158160 3.409298 3.893092 0.000000 6 H 2.157959 1.088646 2.159992 3.409962 2.483836 7 H 3.409024 2.159608 1.089396 2.156543 4.307126 8 H 3.891916 3.409522 2.156679 1.088228 4.981304 9 C 2.432641 2.803015 2.424054 1.402788 3.421225 10 C 3.777704 4.284011 3.791781 2.516622 4.649629 11 H 4.199335 4.805992 4.397925 3.185254 4.982773 12 H 4.595948 4.841377 4.052701 2.663238 5.552860 13 C 1.398981 2.422106 2.798540 2.431994 2.161438 14 C 2.535938 3.812698 4.300449 3.793225 2.757296 15 H 3.248688 4.461015 4.845139 4.213646 3.469820 16 H 2.693723 4.081851 4.863404 4.614264 2.462137 17 S 4.373046 5.171607 4.973252 3.888181 4.993243 18 O 3.518719 4.650162 4.923249 4.200737 3.819512 19 O 5.587937 6.457897 6.229158 5.044629 6.143388 6 7 8 9 10 6 H 0.000000 7 H 2.486336 0.000000 8 H 4.306406 2.481260 0.000000 9 C 3.891647 3.410636 2.164113 0.000000 10 C 5.372588 4.670391 2.741456 1.481423 0.000000 11 H 5.875553 5.277709 3.391855 2.150157 1.109729 12 H 5.911121 4.742267 2.431037 2.170475 1.104712 13 C 3.408266 3.887932 3.420414 1.410183 2.489705 14 C 4.690991 5.389751 4.662674 2.499910 2.834843 15 H 5.351736 5.916118 4.981598 2.892936 2.911496 16 H 4.772653 5.934222 5.567956 3.444167 3.926445 17 S 6.203162 5.910011 4.224062 2.723758 1.844035 18 O 5.569362 5.973788 4.895429 2.889060 2.728066 19 O 7.507445 7.157574 5.243963 3.855938 2.621994 11 12 13 14 15 11 H 0.000000 12 H 1.751683 0.000000 13 C 2.897329 3.432249 0.000000 14 C 2.972848 3.925845 1.503052 0.000000 15 H 2.622024 3.999787 2.180258 1.106743 0.000000 16 H 4.069457 5.005516 2.194696 1.108829 1.803810 17 S 2.452934 2.427184 3.076909 2.713102 3.035748 18 O 3.117643 3.679010 2.393383 1.431656 2.081845 19 O 2.702372 3.015718 4.220546 3.548663 3.461456 16 17 18 19 16 H 0.000000 17 S 3.583187 0.000000 18 O 1.993647 1.689560 0.000000 19 O 4.379965 1.461206 2.581502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762113 0.6988467 0.5742320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883489676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779920085583E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035839 0.000018071 0.000279650 2 6 -0.000142786 0.000096258 0.000440556 3 6 -0.000145755 0.000087668 0.000190250 4 6 -0.000131239 0.000023479 -0.000203037 5 1 0.000001763 -0.000002099 0.000039129 6 1 -0.000000113 0.000007073 0.000068082 7 1 -0.000014405 0.000012369 0.000025895 8 1 -0.000015281 0.000006618 -0.000033834 9 6 -0.000018992 -0.000054701 -0.000304804 10 6 -0.000005614 -0.000223229 -0.000463792 11 1 -0.000014844 -0.000056703 -0.000059136 12 1 -0.000010578 0.000012332 -0.000071060 13 6 -0.000011259 -0.000044137 -0.000105420 14 6 0.000064245 -0.000082433 -0.000291002 15 1 0.000017243 -0.000004364 -0.000032793 16 1 0.000005180 -0.000007513 -0.000024885 17 16 0.000837262 -0.000002738 0.000199557 18 8 -0.000120197 -0.000244776 -0.000595223 19 8 -0.000258790 0.000458824 0.000941868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941868 RMS 0.000238960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021663769 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.29747 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154831 1.201576 -0.041691 2 6 0 -3.197683 0.301299 -0.275830 3 6 0 -2.961975 -1.076391 -0.211560 4 6 0 -1.685380 -1.559362 0.084301 5 1 0 -2.339761 2.273632 -0.099457 6 1 0 -4.193443 0.672641 -0.511824 7 1 0 -3.776834 -1.775816 -0.394790 8 1 0 -1.508915 -2.632065 0.133500 9 6 0 -0.633018 -0.661786 0.319089 10 6 0 0.737536 -1.139199 0.616616 11 1 0 1.000269 -0.970119 1.681677 12 1 0 0.862503 -2.226933 0.468966 13 6 0 -0.873845 0.726303 0.259349 14 6 0 0.287248 1.658497 0.463945 15 1 0 0.667240 1.638508 1.503189 16 1 0 0.066863 2.707457 0.180100 17 16 0 1.950022 -0.270878 -0.467864 18 8 0 1.340668 1.303725 -0.438496 19 8 0 3.206487 -0.330639 0.276157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397448 0.000000 3 C 2.422699 1.399185 0.000000 4 C 2.803397 2.424626 1.396599 0.000000 5 H 1.089422 2.158063 3.409160 3.892791 0.000000 6 H 2.157947 1.088635 2.160043 3.409924 2.483819 7 H 3.408877 2.159624 1.089388 2.156516 4.307022 8 H 3.891620 3.409415 2.156519 1.088234 4.981008 9 C 2.432734 2.803385 2.424361 1.402938 3.421232 10 C 3.778675 4.284558 3.791596 2.516032 4.650799 11 H 4.200109 4.803242 4.392610 3.179864 4.984994 12 H 4.595622 4.840638 4.051357 2.661828 5.552718 13 C 1.399083 2.422244 2.798526 2.431768 2.161453 14 C 2.535388 3.812348 4.300392 3.793417 2.756264 15 H 3.246790 4.459895 4.845847 4.215974 3.466109 16 H 2.693101 4.081021 4.862588 4.613597 2.461340 17 S 4.381731 5.182965 4.984201 3.896310 5.001249 18 O 3.519432 4.650586 4.922315 4.198518 3.821155 19 O 5.585020 6.458903 6.232491 5.047469 6.138745 6 7 8 9 10 6 H 0.000000 7 H 2.486404 0.000000 8 H 4.306300 2.481071 0.000000 9 C 3.892009 3.410904 2.164172 0.000000 10 C 5.373146 4.669878 2.740181 1.481507 0.000000 11 H 5.872372 5.270824 3.384512 2.149266 1.109943 12 H 5.910335 4.740573 2.429051 2.169961 1.104799 13 C 3.408419 3.887910 3.420203 1.410091 2.490841 14 C 4.690483 5.389685 4.663081 2.500317 2.837811 15 H 5.349712 5.916902 4.984927 2.895534 2.916609 16 H 4.771734 5.933317 5.567383 3.443973 3.929009 17 S 6.215652 5.921745 4.230968 2.728407 1.843964 18 O 5.570461 5.972798 4.892622 2.886625 2.728536 19 O 7.509092 7.162785 5.248993 3.853999 2.620191 11 12 13 14 15 11 H 0.000000 12 H 1.751921 0.000000 13 C 2.900546 3.432265 0.000000 14 C 2.983437 3.927787 1.502992 0.000000 15 H 2.635849 4.006167 2.180412 1.106717 0.000000 16 H 4.080508 5.006465 2.194581 1.108808 1.803793 17 S 2.451835 2.426211 3.081791 2.712116 3.029246 18 O 3.127518 3.676638 2.392587 1.431767 2.082240 19 O 2.692920 3.021153 4.215035 3.537497 3.439611 16 17 18 19 16 H 0.000000 17 S 3.582824 0.000000 18 O 1.993917 1.688653 0.000000 19 O 4.369954 1.461453 2.581309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815264 0.6978248 0.5734744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783372704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781130397198E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026766 0.000015243 0.000264821 2 6 -0.000126030 0.000087888 0.000412145 3 6 -0.000129104 0.000082263 0.000174724 4 6 -0.000121459 0.000023233 -0.000191030 5 1 0.000002518 -0.000002662 0.000037093 6 1 0.000001793 0.000005858 0.000063785 7 1 -0.000012709 0.000011529 0.000023578 8 1 -0.000014453 0.000006882 -0.000031881 9 6 -0.000015999 -0.000050133 -0.000282587 10 6 -0.000002666 -0.000210219 -0.000432766 11 1 -0.000014313 -0.000053555 -0.000058022 12 1 -0.000009920 0.000014302 -0.000066448 13 6 -0.000009030 -0.000040741 -0.000097122 14 6 0.000061671 -0.000076118 -0.000275799 15 1 0.000016112 -0.000003449 -0.000031298 16 1 0.000004939 -0.000007146 -0.000024082 17 16 0.000774669 -0.000004567 0.000201596 18 8 -0.000107941 -0.000233517 -0.000554650 19 8 -0.000271311 0.000434910 0.000867945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867945 RMS 0.000222923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023443748 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.56671 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155965 1.202336 -0.034528 2 6 0 -3.201190 0.303879 -0.264564 3 6 0 -2.966032 -1.074225 -0.206927 4 6 0 -1.687998 -1.559075 0.079221 5 1 0 -2.340252 2.274743 -0.087670 6 1 0 -4.198254 0.676826 -0.492330 7 1 0 -3.782537 -1.772406 -0.387513 8 1 0 -1.512171 -2.632105 0.123490 9 6 0 -0.633317 -0.663292 0.311328 10 6 0 0.736830 -1.144808 0.604543 11 1 0 0.997560 -0.986481 1.671968 12 1 0 0.859706 -2.231438 0.446735 13 6 0 -0.873380 0.725054 0.256840 14 6 0 0.288999 1.656632 0.456439 15 1 0 0.672842 1.637670 1.494262 16 1 0 0.068334 2.705369 0.172068 17 16 0 1.956991 -0.270927 -0.466647 18 8 0 1.338297 1.299279 -0.449954 19 8 0 3.203310 -0.321813 0.295369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397367 0.000000 3 C 2.422531 1.399211 0.000000 4 C 2.803092 2.424569 1.396543 0.000000 5 H 1.089424 2.157964 3.409019 3.892487 0.000000 6 H 2.157935 1.088625 2.160093 3.409884 2.483800 7 H 3.408727 2.159639 1.089380 2.156489 4.306914 8 H 3.891321 3.409307 2.156358 1.088240 4.980710 9 C 2.432826 2.803755 2.424668 1.403087 3.421239 10 C 3.779651 4.285095 3.791392 2.515426 4.651981 11 H 4.200925 4.800488 4.387256 3.174418 4.987274 12 H 4.595290 4.839902 4.050024 2.660439 5.552567 13 C 1.399185 2.422384 2.798513 2.431542 2.161467 14 C 2.534815 3.811981 4.300333 3.793624 2.755191 15 H 3.244822 4.458766 4.846631 4.218423 3.462241 16 H 2.692452 4.080145 4.861722 4.612896 2.460526 17 S 4.390176 5.194042 4.994888 3.904260 5.009028 18 O 3.520205 4.651035 4.921364 4.196269 3.822892 19 O 5.581549 6.459306 6.235320 5.049993 6.133507 6 7 8 9 10 6 H 0.000000 7 H 2.486472 0.000000 8 H 4.306193 2.480881 0.000000 9 C 3.892371 3.411173 2.164230 0.000000 10 C 5.373689 4.669339 2.738880 1.481599 0.000000 11 H 5.869179 5.263884 3.377071 2.148384 1.110155 12 H 5.909552 4.738892 2.427101 2.169455 1.104883 13 C 3.408573 3.887890 3.419993 1.410001 2.491998 14 C 4.689949 5.389616 4.663510 2.500754 2.840872 15 H 5.347649 5.917779 4.988414 2.898243 2.921965 16 H 4.770763 5.932352 5.566775 3.443774 3.931639 17 S 6.227836 5.933202 4.237748 2.732928 1.843885 18 O 5.571592 5.971774 4.889762 2.884180 2.728972 19 O 7.510053 7.167468 5.253832 3.851827 2.618480 11 12 13 14 15 11 H 0.000000 12 H 1.752175 0.000000 13 C 2.903852 3.432272 0.000000 14 C 2.994264 3.929744 1.502931 0.000000 15 H 2.650131 4.012758 2.180570 1.106694 0.000000 16 H 4.091811 5.007372 2.194461 1.108787 1.803776 17 S 2.450755 2.425264 3.086489 2.711046 3.022738 18 O 3.137412 3.674107 2.391820 1.431878 2.082622 19 O 2.683680 3.026889 4.209135 3.526102 3.417629 16 17 18 19 16 H 0.000000 17 S 3.582362 0.000000 18 O 1.994193 1.687782 0.000000 19 O 4.359714 1.461700 2.581030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865618 0.6968658 0.5727754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707573719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782256952506E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018540 0.000012196 0.000248137 2 6 -0.000110584 0.000079611 0.000383762 3 6 -0.000113876 0.000076525 0.000161221 4 6 -0.000112595 0.000022879 -0.000177961 5 1 0.000003195 -0.000003180 0.000034787 6 1 0.000003585 0.000004670 0.000059507 7 1 -0.000011107 0.000010705 0.000021632 8 1 -0.000013689 0.000007076 -0.000029747 9 6 -0.000013389 -0.000045892 -0.000261313 10 6 0.000000113 -0.000197304 -0.000402823 11 1 -0.000013840 -0.000050451 -0.000057153 12 1 -0.000009276 0.000016429 -0.000061924 13 6 -0.000007380 -0.000037497 -0.000090286 14 6 0.000058274 -0.000069846 -0.000260047 15 1 0.000014819 -0.000002598 -0.000029621 16 1 0.000004634 -0.000006774 -0.000023188 17 16 0.000714650 -0.000004705 0.000202637 18 8 -0.000094566 -0.000220367 -0.000512168 19 8 -0.000280427 0.000408524 0.000794549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794549 RMS 0.000206978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025543953 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.83596 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156963 1.203063 -0.027323 2 6 0 -3.204528 0.306423 -0.253264 3 6 0 -2.969968 -1.072071 -0.202309 4 6 0 -1.690565 -1.558778 0.074140 5 1 0 -2.340579 2.275808 -0.075810 6 1 0 -4.202836 0.680953 -0.472784 7 1 0 -3.788093 -1.769011 -0.380292 8 1 0 -1.515413 -2.632117 0.113466 9 6 0 -0.633579 -0.664793 0.303580 10 6 0 0.736143 -1.150460 0.592398 11 1 0 0.994852 -1.003080 1.662099 12 1 0 0.856917 -2.235855 0.424239 13 6 0 -0.872833 0.723797 0.254319 14 6 0 0.290782 1.654813 0.448824 15 1 0 0.678407 1.637060 1.485243 16 1 0 0.069809 2.703275 0.163751 17 16 0 1.963849 -0.270977 -0.465354 18 8 0 1.336044 1.294793 -0.461344 19 8 0 3.199716 -0.312893 0.314498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397285 0.000000 3 C 2.422361 1.399236 0.000000 4 C 2.802782 2.424511 1.396488 0.000000 5 H 1.089425 2.157864 3.408875 3.892178 0.000000 6 H 2.157923 1.088614 2.160143 3.409843 2.483778 7 H 3.408577 2.159655 1.089372 2.156462 4.306804 8 H 3.891017 3.409196 2.156197 1.088247 4.980407 9 C 2.432916 2.804125 2.424977 1.403237 3.421245 10 C 3.780633 4.285620 3.791169 2.514802 4.653174 11 H 4.201802 4.797729 4.381845 3.168893 4.989642 12 H 4.594947 4.839166 4.048704 2.659073 5.552399 13 C 1.399287 2.422528 2.798504 2.431317 2.161481 14 C 2.534216 3.811598 4.300275 3.793850 2.754076 15 H 3.242765 4.457599 4.847459 4.220974 3.458202 16 H 2.691776 4.079226 4.860811 4.612163 2.459693 17 S 4.398381 5.204853 5.005347 3.912062 5.016568 18 O 3.521063 4.651555 4.920455 4.194041 3.824733 19 O 5.577542 6.459121 6.237663 5.052213 6.127690 6 7 8 9 10 6 H 0.000000 7 H 2.486542 0.000000 8 H 4.306085 2.480690 0.000000 9 C 3.892733 3.411442 2.164288 0.000000 10 C 5.374216 4.668773 2.737552 1.481697 0.000000 11 H 5.865974 5.256859 3.369489 2.147510 1.110366 12 H 5.908767 4.737228 2.425191 2.168957 1.104965 13 C 3.408729 3.887873 3.419782 1.409912 2.493179 14 C 4.689389 5.389548 4.663966 2.501222 2.844032 15 H 5.345516 5.918713 4.992043 2.901061 2.927588 16 H 4.769745 5.931335 5.566136 3.443571 3.934337 17 S 6.239730 5.944424 4.244441 2.737331 1.843798 18 O 5.572802 5.970782 4.886905 2.881752 2.729380 19 O 7.510348 7.171645 5.258484 3.849429 2.616857 11 12 13 14 15 11 H 0.000000 12 H 1.752444 0.000000 13 C 2.907266 3.432266 0.000000 14 C 3.005353 3.931719 1.502872 0.000000 15 H 2.664911 4.019586 2.180727 1.106676 0.000000 16 H 4.103390 5.008233 2.194336 1.108768 1.803758 17 S 2.449692 2.424340 3.090999 2.709897 3.016255 18 O 3.147323 3.671417 2.391098 1.431989 2.082987 19 O 2.674662 3.032909 4.202857 3.514514 3.395580 16 17 18 19 16 H 0.000000 17 S 3.581806 0.000000 18 O 1.994471 1.686947 0.000000 19 O 4.349288 1.461948 2.580670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913161 0.6959650 0.5721297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652462334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783299926738E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011139 0.000009055 0.000230099 2 6 -0.000096317 0.000071461 0.000355345 3 6 -0.000099823 0.000070541 0.000149230 4 6 -0.000104393 0.000022449 -0.000164102 5 1 0.000003788 -0.000003645 0.000032274 6 1 0.000005271 0.000003516 0.000055227 7 1 -0.000009577 0.000009888 0.000019965 8 1 -0.000012970 0.000007205 -0.000027479 9 6 -0.000011107 -0.000041935 -0.000240720 10 6 0.000002749 -0.000184385 -0.000373639 11 1 -0.000013414 -0.000047364 -0.000056506 12 1 -0.000008642 0.000018716 -0.000057430 13 6 -0.000006313 -0.000034318 -0.000084474 14 6 0.000054248 -0.000063645 -0.000243728 15 1 0.000013420 -0.000001820 -0.000027796 16 1 0.000004280 -0.000006397 -0.000022185 17 16 0.000656885 -0.000003649 0.000202677 18 8 -0.000080699 -0.000205724 -0.000468616 19 8 -0.000286248 0.000380049 0.000721860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721860 RMS 0.000191146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028044722 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.10521 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157824 1.203752 -0.020107 2 6 0 -3.207707 0.308923 -0.241931 3 6 0 -2.973796 -1.069937 -0.197666 4 6 0 -1.693093 -1.558474 0.069082 5 1 0 -2.340739 2.276819 -0.063933 6 1 0 -4.207198 0.685016 -0.453185 7 1 0 -3.793526 -1.765637 -0.373050 8 1 0 -1.518655 -2.632105 0.103473 9 6 0 -0.633805 -0.666290 0.295829 10 6 0 0.735475 -1.156158 0.580148 11 1 0 0.992138 -1.019946 1.652040 12 1 0 0.854133 -2.240177 0.401420 13 6 0 -0.872207 0.722531 0.251758 14 6 0 0.292586 1.653046 0.441100 15 1 0 0.683888 1.636681 1.476144 16 1 0 0.071275 2.701178 0.155146 17 16 0 1.970604 -0.271013 -0.463985 18 8 0 1.333935 1.290294 -0.472631 19 8 0 3.195711 -0.303911 0.333542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397204 0.000000 3 C 2.422188 1.399260 0.000000 4 C 2.802466 2.424449 1.396432 0.000000 5 H 1.089428 2.157761 3.408727 3.891865 0.000000 6 H 2.157911 1.088604 2.160192 3.409799 2.483753 7 H 3.408424 2.159670 1.089364 2.156435 4.306692 8 H 3.890708 3.409083 2.156036 1.088254 4.980099 9 C 2.433003 2.804495 2.425288 1.403388 3.421248 10 C 3.781621 4.286135 3.790926 2.514158 4.654381 11 H 4.202757 4.794967 4.376361 3.163263 4.992123 12 H 4.594585 4.838425 4.047395 2.657731 5.552208 13 C 1.399390 2.422676 2.798499 2.431092 2.161494 14 C 2.533591 3.811200 4.300222 3.794098 2.752917 15 H 3.240606 4.456370 4.848307 4.223610 3.453981 16 H 2.691074 4.078268 4.859859 4.611402 2.458838 17 S 4.406345 5.215413 5.015605 3.919744 5.023860 18 O 3.522023 4.652184 4.919638 4.191877 3.826682 19 O 5.573011 6.458366 6.239535 5.054135 6.121310 6 7 8 9 10 6 H 0.000000 7 H 2.486613 0.000000 8 H 4.305976 2.480499 0.000000 9 C 3.893095 3.411714 2.164345 0.000000 10 C 5.374729 4.668179 2.736191 1.481802 0.000000 11 H 5.862761 5.249725 3.361725 2.146642 1.110577 12 H 5.907976 4.735581 2.423325 2.168463 1.105044 13 C 3.408888 3.887861 3.419572 1.409823 2.494385 14 C 4.688805 5.389484 4.664452 2.501724 2.847299 15 H 5.343287 5.919673 4.995795 2.903986 2.933500 16 H 4.768680 5.930270 5.565470 3.443365 3.937109 17 S 6.251348 5.955448 4.251081 2.741625 1.843703 18 O 5.574128 5.969881 4.884095 2.879367 2.729766 19 O 7.509992 7.175329 5.262952 3.846809 2.615321 11 12 13 14 15 11 H 0.000000 12 H 1.752729 0.000000 13 C 2.910807 3.432243 0.000000 14 C 3.016726 3.933713 1.502815 0.000000 15 H 2.680229 4.026667 2.180878 1.106663 0.000000 16 H 4.115269 5.009042 2.194204 1.108751 1.803742 17 S 2.448644 2.423435 3.095318 2.708677 3.009824 18 O 3.157255 3.668569 2.390430 1.432097 2.083331 19 O 2.665873 3.039197 4.196217 3.502768 3.373528 16 17 18 19 16 H 0.000000 17 S 3.581158 0.000000 18 O 1.994745 1.686150 0.000000 19 O 4.338719 1.462197 2.580236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957859 0.6951189 0.5715326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614887811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784259603554E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004587 0.000005902 0.000211113 2 6 -0.000083098 0.000063556 0.000326894 3 6 -0.000086692 0.000064349 0.000138279 4 6 -0.000096742 0.000021948 -0.000149721 5 1 0.000004291 -0.000004052 0.000029609 6 1 0.000006845 0.000002403 0.000050954 7 1 -0.000008105 0.000009076 0.000018497 8 1 -0.000012274 0.000007271 -0.000025112 9 6 -0.000009112 -0.000038156 -0.000220635 10 6 0.000005302 -0.000171455 -0.000344915 11 1 -0.000013025 -0.000044247 -0.000056055 12 1 -0.000008027 0.000021163 -0.000052920 13 6 -0.000005779 -0.000031187 -0.000079292 14 6 0.000049728 -0.000057536 -0.000226820 15 1 0.000011975 -0.000001122 -0.000025854 16 1 0.000003900 -0.000006020 -0.000021069 17 16 0.000601189 -0.000001776 0.000201808 18 8 -0.000066836 -0.000190023 -0.000424756 19 8 -0.000288952 0.000349904 0.000649995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649995 RMS 0.000175467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031049425 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.37445 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158551 1.204398 -0.012910 2 6 0 -3.210731 0.311374 -0.230564 3 6 0 -2.977528 -1.067826 -0.192966 4 6 0 -1.695590 -1.558165 0.064070 5 1 0 -2.340731 2.277773 -0.052090 6 1 0 -4.211347 0.689006 -0.433534 7 1 0 -3.798852 -1.762291 -0.365721 8 1 0 -1.521907 -2.632072 0.093551 9 6 0 -0.634000 -0.667784 0.288063 10 6 0 0.734823 -1.161902 0.567767 11 1 0 0.989416 -1.037109 1.641757 12 1 0 0.851356 -2.244393 0.378224 13 6 0 -0.871504 0.721255 0.249134 14 6 0 0.294399 1.651334 0.433267 15 1 0 0.689251 1.636537 1.466979 16 1 0 0.072716 2.699080 0.146253 17 16 0 1.977263 -0.271025 -0.462540 18 8 0 1.331991 1.285803 -0.483786 19 8 0 3.191299 -0.294900 0.352501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397121 0.000000 3 C 2.422013 1.399283 0.000000 4 C 2.802144 2.424384 1.396375 0.000000 5 H 1.089430 2.157656 3.408576 3.891545 0.000000 6 H 2.157899 1.088593 2.160242 3.409754 2.483724 7 H 3.408270 2.159686 1.089357 2.156408 4.306576 8 H 3.890392 3.408967 2.155873 1.088261 4.979785 9 C 2.433085 2.804865 2.425602 1.403540 3.421248 10 C 3.782615 4.286640 3.790662 2.513493 4.655602 11 H 4.203805 4.792206 4.370789 3.157508 4.994742 12 H 4.594201 4.837677 4.046099 2.656414 5.551988 13 C 1.399494 2.422828 2.798500 2.430868 2.161507 14 C 2.532941 3.810788 4.300175 3.794370 2.751710 15 H 3.238332 4.455062 4.849151 4.226316 3.449572 16 H 2.690346 4.077273 4.858873 4.610618 2.457960 17 S 4.414068 5.225733 5.025685 3.927327 5.030896 18 O 3.523100 4.652952 4.918953 4.189815 3.828740 19 O 5.567972 6.457052 6.240943 5.055761 6.114384 6 7 8 9 10 6 H 0.000000 7 H 2.486686 0.000000 8 H 4.305865 2.480308 0.000000 9 C 3.893455 3.411988 2.164403 0.000000 10 C 5.375228 4.667556 2.734796 1.481913 0.000000 11 H 5.859543 5.242458 3.353742 2.145780 1.110786 12 H 5.907177 4.733952 2.421509 2.167973 1.105121 13 C 3.409051 3.887854 3.419361 1.409734 2.495616 14 C 4.688195 5.389427 4.664969 2.502262 2.850677 15 H 5.340939 5.920633 4.999655 2.907014 2.939715 16 H 4.767573 5.929164 5.564780 3.443157 3.939955 17 S 6.262699 5.966301 4.257695 2.745818 1.843597 18 O 5.575598 5.969118 4.881372 2.877043 2.730135 19 O 7.509001 7.178530 5.267232 3.843970 2.613868 11 12 13 14 15 11 H 0.000000 12 H 1.753029 0.000000 13 C 2.914493 3.432197 0.000000 14 C 3.028403 3.935723 1.502758 0.000000 15 H 2.696114 4.034016 2.181019 1.106656 0.000000 16 H 4.127467 5.009792 2.194067 1.108735 1.803727 17 S 2.447610 2.422547 3.099447 2.707391 3.003467 18 O 3.167210 3.665564 2.389828 1.432200 2.083654 19 O 2.657319 3.045738 4.189227 3.490899 3.351530 16 17 18 19 16 H 0.000000 17 S 3.580426 0.000000 18 O 1.995012 1.685391 0.000000 19 O 4.328050 1.462445 2.579734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999669 0.6943244 0.5709805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592153865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000127 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785136436241E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001137 0.000002828 0.000191542 2 6 -0.000070860 0.000055917 0.000298442 3 6 -0.000074334 0.000058041 0.000127985 4 6 -0.000089479 0.000021399 -0.000135040 5 1 0.000004702 -0.000004398 0.000026865 6 1 0.000008315 0.000001338 0.000046680 7 1 -0.000006670 0.000008275 0.000017149 8 1 -0.000011592 0.000007287 -0.000022692 9 6 -0.000007360 -0.000034556 -0.000200883 10 6 0.000007744 -0.000158472 -0.000316431 11 1 -0.000012667 -0.000041083 -0.000055787 12 1 -0.000007423 0.000023772 -0.000048341 13 6 -0.000005739 -0.000028053 -0.000074409 14 6 0.000044891 -0.000051565 -0.000209407 15 1 0.000010514 -0.000000512 -0.000023833 16 1 0.000003503 -0.000005650 -0.000019831 17 16 0.000547407 0.000000464 0.000199992 18 8 -0.000053421 -0.000173583 -0.000381155 19 8 -0.000288668 0.000318552 0.000579154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579154 RMS 0.000159987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034701435 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.64370 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159146 1.204999 -0.005755 2 6 0 -3.213607 0.313772 -0.219165 3 6 0 -2.981172 -1.065745 -0.188182 4 6 0 -1.698062 -1.557853 0.059123 5 1 0 -2.340556 2.278666 -0.040323 6 1 0 -4.215287 0.692918 -0.413835 7 1 0 -3.804084 -1.758980 -0.358251 8 1 0 -1.525174 -2.632019 0.083740 9 6 0 -0.634165 -0.669274 0.280273 10 6 0 0.734188 -1.167694 0.555230 11 1 0 0.986685 -1.054595 1.631224 12 1 0 0.848583 -2.248492 0.354604 13 6 0 -0.870726 0.719967 0.246430 14 6 0 0.296213 1.649680 0.425330 15 1 0 0.694465 1.636631 1.457759 16 1 0 0.074122 2.696986 0.137074 17 16 0 1.983831 -0.271001 -0.461019 18 8 0 1.330228 1.281342 -0.494787 19 8 0 3.186483 -0.285889 0.371373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397039 0.000000 3 C 2.421835 1.399305 0.000000 4 C 2.801814 2.424315 1.396317 0.000000 5 H 1.089434 2.157548 3.408422 3.891217 0.000000 6 H 2.157886 1.088583 2.160291 3.409705 2.483692 7 H 3.408115 2.159702 1.089350 2.156382 4.306458 8 H 3.890069 3.408847 2.155710 1.088268 4.979465 9 C 2.433163 2.805234 2.425918 1.403694 3.421243 10 C 3.783618 4.287134 3.790377 2.512805 4.656838 11 H 4.204963 4.789449 4.365117 3.151608 4.997522 12 H 4.593789 4.836920 4.044815 2.655125 5.551733 13 C 1.399600 2.422987 2.798507 2.430645 2.161520 14 C 2.532265 3.810362 4.300138 3.794669 2.750456 15 H 3.235935 4.453656 4.849976 4.229077 3.444969 16 H 2.689593 4.076245 4.857856 4.609812 2.457057 17 S 4.421550 5.235820 5.035605 3.934828 5.037669 18 O 3.524304 4.653880 4.918435 4.187886 3.830907 19 O 5.562439 6.455191 6.241895 5.057092 6.106931 6 7 8 9 10 6 H 0.000000 7 H 2.486762 0.000000 8 H 4.305752 2.480117 0.000000 9 C 3.893814 3.412266 2.164460 0.000000 10 C 5.375712 4.666903 2.733362 1.482031 0.000000 11 H 5.856328 5.235039 3.345506 2.144923 1.110995 12 H 5.906367 4.732345 2.419748 2.167486 1.105197 13 C 3.409218 3.887854 3.419149 1.409645 2.496873 14 C 4.687561 5.389379 4.665520 2.502837 2.854171 15 H 5.338457 5.921571 5.003608 2.910142 2.946247 16 H 4.766426 5.928024 5.564071 3.442947 3.942879 17 S 6.273790 5.977006 4.264303 2.749916 1.843482 18 O 5.577234 5.968531 4.878771 2.874798 2.730490 19 O 7.507385 7.181252 5.271316 3.840917 2.612496 11 12 13 14 15 11 H 0.000000 12 H 1.753346 0.000000 13 C 2.918339 3.432124 0.000000 14 C 3.040400 3.937748 1.502704 0.000000 15 H 2.712596 4.041643 2.181149 1.106655 0.000000 16 H 4.140001 5.010475 2.193923 1.108723 1.803715 17 S 2.446589 2.421673 3.103385 2.706046 2.997204 18 O 3.177192 3.662400 2.389298 1.432297 2.083954 19 O 2.649009 3.052519 4.181903 3.478937 3.329636 16 17 18 19 16 H 0.000000 17 S 3.579616 0.000000 18 O 1.995270 1.684668 0.000000 19 O 4.317318 1.462693 2.579172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038534 0.6935792 0.5704702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582008153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785931085837E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006051 -0.000000095 0.000171753 2 6 -0.000059528 0.000048598 0.000270022 3 6 -0.000062643 0.000051691 0.000118050 4 6 -0.000082500 0.000020826 -0.000120309 5 1 0.000005022 -0.000004685 0.000024091 6 1 0.000009675 0.000000327 0.000042409 7 1 -0.000005268 0.000007489 0.000015873 8 1 -0.000010909 0.000007249 -0.000020261 9 6 -0.000005797 -0.000031107 -0.000181379 10 6 0.000010085 -0.000145452 -0.000287974 11 1 -0.000012334 -0.000037850 -0.000055675 12 1 -0.000006836 0.000026527 -0.000043664 13 6 -0.000006159 -0.000024914 -0.000069604 14 6 0.000039872 -0.000045773 -0.000191536 15 1 0.000009074 0.000000010 -0.000021763 16 1 0.000003105 -0.000005290 -0.000018479 17 16 0.000495372 0.000002765 0.000197233 18 8 -0.000040800 -0.000156759 -0.000338324 19 8 -0.000285484 0.000286442 0.000509536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509536 RMS 0.000144760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039180005 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.91295 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159612 1.205552 0.001335 2 6 0 -3.216337 0.316111 -0.207739 3 6 0 -2.984734 -1.063699 -0.183290 4 6 0 -1.700511 -1.557542 0.054259 5 1 0 -2.340216 2.279497 -0.028669 6 1 0 -4.219022 0.696746 -0.394095 7 1 0 -3.809229 -1.755712 -0.350595 8 1 0 -1.528462 -2.631950 0.074072 9 6 0 -0.634302 -0.670761 0.272454 10 6 0 0.733569 -1.173531 0.542516 11 1 0 0.983944 -1.072422 1.620412 12 1 0 0.845815 -2.252459 0.330519 13 6 0 -0.869877 0.718669 0.243632 14 6 0 0.298020 1.648089 0.417290 15 1 0 0.699505 1.636964 1.448495 16 1 0 0.075481 2.694898 0.127615 17 16 0 1.990312 -0.270934 -0.459420 18 8 0 1.328659 1.276928 -0.505616 19 8 0 3.181268 -0.276907 0.390157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396955 0.000000 3 C 2.421655 1.399326 0.000000 4 C 2.801476 2.424242 1.396259 0.000000 5 H 1.089438 2.157437 3.408265 3.890883 0.000000 6 H 2.157873 1.088572 2.160341 3.409653 2.483656 7 H 3.407958 2.159718 1.089342 2.156356 4.306338 8 H 3.889738 3.408724 2.155545 1.088276 4.979137 9 C 2.433234 2.805602 2.426238 1.403849 3.421234 10 C 3.784628 4.287618 3.790070 2.512092 4.658091 11 H 4.206248 4.786702 4.359337 3.145548 5.000487 12 H 4.593343 4.836150 4.043545 2.653866 5.551435 13 C 1.399707 2.423151 2.798521 2.430423 2.161534 14 C 2.531563 3.809925 4.300112 3.794995 2.749153 15 H 3.233410 4.452143 4.850764 4.231884 3.440170 16 H 2.688818 4.075188 4.856813 4.608989 2.456131 17 S 4.428790 5.245680 5.045375 3.942259 5.044177 18 O 3.525639 4.654985 4.918108 4.186115 3.833180 19 O 5.556426 6.452790 6.242392 5.058125 6.098967 6 7 8 9 10 6 H 0.000000 7 H 2.486840 0.000000 8 H 4.305637 2.479926 0.000000 9 C 3.894172 3.412546 2.164518 0.000000 10 C 5.376182 4.666219 2.731887 1.482155 0.000000 11 H 5.853123 5.227453 3.336986 2.144071 1.111202 12 H 5.905544 4.730762 2.418050 2.166999 1.105273 13 C 3.409391 3.887861 3.418937 1.409555 2.498158 14 C 4.686903 5.389342 4.666108 2.503451 2.857783 15 H 5.335827 5.922471 5.007643 2.913367 2.953106 16 H 4.765244 5.926854 5.563345 3.442736 3.945879 17 S 6.284624 5.987578 4.270922 2.753925 1.843355 18 O 5.579051 5.968152 4.876320 2.872647 2.730835 19 O 7.505154 7.183497 5.275196 3.837649 2.611202 11 12 13 14 15 11 H 0.000000 12 H 1.753678 0.000000 13 C 2.922359 3.432019 0.000000 14 C 3.052733 3.939782 1.502651 0.000000 15 H 2.729695 4.049554 2.181265 1.106661 0.000000 16 H 4.152884 5.011080 2.193773 1.108713 1.803705 17 S 2.445580 2.420810 3.107133 2.704648 2.991052 18 O 3.187205 3.659076 2.388846 1.432387 2.084229 19 O 2.640948 3.059527 4.174256 3.466910 3.307888 16 17 18 19 16 H 0.000000 17 S 3.578735 0.000000 18 O 1.995514 1.683982 0.000000 19 O 4.306560 1.462940 2.578560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074393 0.6928817 0.5699992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582593249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786644443268E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010183 -0.000002821 0.000152041 2 6 -0.000049061 0.000041649 0.000241724 3 6 -0.000051540 0.000045376 0.000108202 4 6 -0.000075727 0.000020243 -0.000105734 5 1 0.000005251 -0.000004913 0.000021325 6 1 0.000010921 -0.000000622 0.000038153 7 1 -0.000003895 0.000006722 0.000014624 8 1 -0.000010219 0.000007168 -0.000017848 9 6 -0.000004401 -0.000027811 -0.000162061 10 6 0.000012337 -0.000132419 -0.000259423 11 1 -0.000012022 -0.000034532 -0.000055699 12 1 -0.000006265 0.000029417 -0.000038858 13 6 -0.000006987 -0.000021752 -0.000064688 14 6 0.000034785 -0.000040201 -0.000173292 15 1 0.000007681 0.000000439 -0.000019675 16 1 0.000002716 -0.000004945 -0.000017016 17 16 0.000445039 0.000004848 0.000193585 18 8 -0.000029234 -0.000139865 -0.000296666 19 8 -0.000279563 0.000254018 0.000441305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445039 RMS 0.000129846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044756355 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.18219 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159951 1.206057 0.008343 2 6 0 -3.218922 0.318388 -0.196289 3 6 0 -2.988215 -1.061692 -0.178272 4 6 0 -1.702941 -1.557234 0.049497 5 1 0 -2.339714 2.280263 -0.017161 6 1 0 -4.222551 0.700484 -0.374326 7 1 0 -3.814290 -1.752494 -0.342718 8 1 0 -1.531769 -2.631866 0.064578 9 6 0 -0.634412 -0.672243 0.264602 10 6 0 0.732966 -1.179410 0.529608 11 1 0 0.981195 -1.090610 1.609295 12 1 0 0.843052 -2.256278 0.305936 13 6 0 -0.868958 0.717362 0.240728 14 6 0 0.299812 1.646565 0.409152 15 1 0 0.704354 1.637538 1.439195 16 1 0 0.076786 2.692820 0.117881 17 16 0 1.996709 -0.270816 -0.457744 18 8 0 1.327292 1.272578 -0.516261 19 8 0 3.175656 -0.267980 0.408851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396871 0.000000 3 C 2.421473 1.399347 0.000000 4 C 2.801129 2.424163 1.396199 0.000000 5 H 1.089442 2.157323 3.408104 3.890540 0.000000 6 H 2.157860 1.088561 2.160390 3.409597 2.483615 7 H 3.407800 2.159736 1.089335 2.156329 4.306215 8 H 3.889399 3.408598 2.155379 1.088284 4.978802 9 C 2.433299 2.805969 2.426561 1.404006 3.421218 10 C 3.785648 4.288093 3.789741 2.511354 4.659361 11 H 4.207674 4.783972 4.353441 3.139314 5.003656 12 H 4.592859 4.835367 4.042289 2.652641 5.551089 13 C 1.399817 2.423323 2.798543 2.430202 2.161547 14 C 2.530835 3.809475 4.300098 3.795352 2.747801 15 H 3.230752 4.450512 4.851506 4.234725 3.435173 16 H 2.688020 4.074103 4.855748 4.608151 2.455180 17 S 4.435788 5.255314 5.055003 3.949629 5.050414 18 O 3.527109 4.656278 4.917993 4.184522 3.835552 19 O 5.549945 6.449857 6.242435 5.058855 6.090511 6 7 8 9 10 6 H 0.000000 7 H 2.486921 0.000000 8 H 4.305520 2.479735 0.000000 9 C 3.894528 3.412830 2.164575 0.000000 10 C 5.376639 4.665503 2.730368 1.482284 0.000000 11 H 5.849935 5.219686 3.328154 2.143225 1.111408 12 H 5.904704 4.729206 2.416422 2.166512 1.105348 13 C 3.409569 3.887876 3.418725 1.409462 2.499471 14 C 4.686222 5.389318 4.666733 2.504104 2.861515 15 H 5.333041 5.923317 5.011750 2.916685 2.960298 16 H 4.764028 5.925659 5.562605 3.442524 3.948956 17 S 6.295203 5.998026 4.277562 2.757847 1.843218 18 O 5.581057 5.968002 4.874042 2.870601 2.731173 19 O 7.502317 7.185262 5.278857 3.834169 2.609985 11 12 13 14 15 11 H 0.000000 12 H 1.754027 0.000000 13 C 2.926569 3.431875 0.000000 14 C 3.065413 3.941821 1.502600 0.000000 15 H 2.747430 4.057748 2.181366 1.106673 0.000000 16 H 4.166127 5.011597 2.193617 1.108705 1.803699 17 S 2.444582 2.419957 3.110693 2.703205 2.985025 18 O 3.197253 3.655588 2.388475 1.432470 2.084479 19 O 2.633144 3.066752 4.166301 3.454846 3.286326 16 17 18 19 16 H 0.000000 17 S 3.577791 0.000000 18 O 1.995743 1.683333 0.000000 19 O 4.295811 1.463185 2.577906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107181 0.6922306 0.5695656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592426680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787277637309E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013544 -0.000005316 0.000132653 2 6 -0.000039419 0.000035120 0.000213648 3 6 -0.000040970 0.000039153 0.000098257 4 6 -0.000069134 0.000019659 -0.000091506 5 1 0.000005392 -0.000005085 0.000018603 6 1 0.000012051 -0.000001506 0.000033925 7 1 -0.000002549 0.000005981 0.000013365 8 1 -0.000009521 0.000007048 -0.000015491 9 6 -0.000003136 -0.000024646 -0.000142908 10 6 0.000014496 -0.000119414 -0.000230690 11 1 -0.000011730 -0.000031115 -0.000055842 12 1 -0.000005712 0.000032427 -0.000033901 13 6 -0.000008161 -0.000018594 -0.000059518 14 6 0.000029723 -0.000034895 -0.000154767 15 1 0.000006355 0.000000776 -0.000017594 16 1 0.000002348 -0.000004618 -0.000015456 17 16 0.000396379 0.000006498 0.000189077 18 8 -0.000018907 -0.000123173 -0.000256505 19 8 -0.000271048 0.000221699 0.000374651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396379 RMS 0.000115316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051814396 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.45144 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.160165 1.206511 0.015255 2 6 0 -3.221365 0.320600 -0.184821 3 6 0 -2.991617 -1.059729 -0.173114 4 6 0 -1.705350 -1.556929 0.044849 5 1 0 -2.339053 2.280964 -0.005824 6 1 0 -4.225877 0.704127 -0.354538 7 1 0 -3.819268 -1.749332 -0.334593 8 1 0 -1.535096 -2.631771 0.055287 9 6 0 -0.634495 -0.673717 0.256716 10 6 0 0.732378 -1.185327 0.516491 11 1 0 0.978440 -1.109171 1.597848 12 1 0 0.840293 -2.259932 0.280826 13 6 0 -0.867974 0.716047 0.237714 14 6 0 0.301584 1.645112 0.400919 15 1 0 0.708998 1.638357 1.429868 16 1 0 0.078027 2.690754 0.107878 17 16 0 2.003023 -0.270643 -0.455990 18 8 0 1.326133 1.268305 -0.526710 19 8 0 3.169651 -0.259132 0.427452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.421288 1.399367 0.000000 4 C 2.800773 2.424080 1.396137 0.000000 5 H 1.089447 2.157207 3.407940 3.890189 0.000000 6 H 2.157846 1.088550 2.160440 3.409537 2.483570 7 H 3.407641 2.159754 1.089327 2.156303 4.306090 8 H 3.889052 3.408467 2.155211 1.088293 4.978458 9 C 2.433357 2.806335 2.426888 1.404166 3.421196 10 C 3.786678 4.288559 3.789389 2.510588 4.660652 11 H 4.209255 4.781266 4.347425 3.132894 5.007048 12 H 4.592331 4.834567 4.041050 2.651452 5.550689 13 C 1.399929 2.423502 2.798574 2.429983 2.161561 14 C 2.530083 3.809014 4.300099 3.795739 2.746400 15 H 3.227959 4.448758 4.852192 4.237594 3.429981 16 H 2.687204 4.072995 4.854667 4.607301 2.454207 17 S 4.442543 5.264725 5.064494 3.956943 5.056379 18 O 3.528714 4.657764 4.918102 4.183123 3.838019 19 O 5.543009 6.446397 6.242023 5.059278 6.081581 6 7 8 9 10 6 H 0.000000 7 H 2.487004 0.000000 8 H 4.305401 2.479545 0.000000 9 C 3.894882 3.413118 2.164633 0.000000 10 C 5.377083 4.664753 2.728800 1.482420 0.000000 11 H 5.846774 5.211730 3.318987 2.142385 1.111612 12 H 5.903847 4.727680 2.414872 2.166024 1.105423 13 C 3.409753 3.887900 3.418512 1.409368 2.500813 14 C 4.685517 5.389308 4.667396 2.504796 2.865366 15 H 5.330092 5.924099 5.015917 2.920093 2.967826 16 H 4.762783 5.924445 5.561853 3.442311 3.952106 17 S 6.305526 6.008355 4.284229 2.761687 1.843069 18 O 5.583256 5.968097 4.871955 2.868669 2.731505 19 O 7.498880 7.186542 5.282288 3.830477 2.608843 11 12 13 14 15 11 H 0.000000 12 H 1.754390 0.000000 13 C 2.930978 3.431689 0.000000 14 C 3.078448 3.943856 1.502552 0.000000 15 H 2.765813 4.066226 2.181451 1.106692 0.000000 16 H 4.179735 5.012011 2.193454 1.108701 1.803696 17 S 2.443594 2.419113 3.114066 2.701723 2.979134 18 O 3.207340 3.651932 2.388187 1.432543 2.084704 19 O 2.625604 3.074184 4.158051 3.442769 3.264983 16 17 18 19 16 H 0.000000 17 S 3.576791 0.000000 18 O 1.995954 1.682719 0.000000 19 O 4.285101 1.463428 2.577217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136832 0.6916252 0.5691681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610366568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787832039283E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016182 -0.000007553 0.000113805 2 6 -0.000030590 0.000029026 0.000185905 3 6 -0.000030924 0.000033098 0.000088072 4 6 -0.000062679 0.000019089 -0.000077789 5 1 0.000005450 -0.000005203 0.000015957 6 1 0.000013059 -0.000002321 0.000029744 7 1 -0.000001235 0.000005272 0.000012073 8 1 -0.000008811 0.000006895 -0.000013216 9 6 -0.000001987 -0.000021637 -0.000123931 10 6 0.000016555 -0.000106496 -0.000201734 11 1 -0.000011455 -0.000027592 -0.000056087 12 1 -0.000005178 0.000035538 -0.000028781 13 6 -0.000009635 -0.000015435 -0.000054019 14 6 0.000024769 -0.000029892 -0.000136071 15 1 0.000005111 0.000001020 -0.000015543 16 1 0.000002007 -0.000004316 -0.000013808 17 16 0.000349419 0.000007555 0.000183750 18 8 -0.000009943 -0.000106914 -0.000218081 19 8 -0.000260114 0.000189865 0.000309753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349419 RMS 0.000101248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060930857 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.72069 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.160258 1.206915 0.022059 2 6 0 -3.223664 0.322744 -0.173341 3 6 0 -2.994937 -1.057813 -0.167806 4 6 0 -1.707738 -1.556630 0.040331 5 1 0 -2.338237 2.281601 0.005320 6 1 0 -4.228998 0.707672 -0.334747 7 1 0 -3.824159 -1.746233 -0.326199 8 1 0 -1.538439 -2.631667 0.046220 9 6 0 -0.634552 -0.675181 0.248798 10 6 0 0.731806 -1.191277 0.503155 11 1 0 0.975682 -1.128113 1.586051 12 1 0 0.837539 -2.263401 0.255168 13 6 0 -0.866927 0.714727 0.234584 14 6 0 0.303332 1.643733 0.392597 15 1 0 0.713427 1.639421 1.420520 16 1 0 0.079199 2.688705 0.097613 17 16 0 2.009253 -0.270412 -0.454158 18 8 0 1.325185 1.264120 -0.536959 19 8 0 3.163255 -0.250386 0.445956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396700 0.000000 3 C 2.421101 1.399387 0.000000 4 C 2.800408 2.423991 1.396073 0.000000 5 H 1.089453 2.157086 3.407773 3.889829 0.000000 6 H 2.157832 1.088539 2.160490 3.409472 2.483520 7 H 3.407481 2.159774 1.089320 2.156277 4.305963 8 H 3.888695 3.408333 2.155043 1.088302 4.978107 9 C 2.433408 2.806698 2.427217 1.404329 3.421167 10 C 3.787719 4.289015 3.789013 2.509794 4.661962 11 H 4.211003 4.778593 4.341287 3.126279 5.010680 12 H 4.591756 4.833750 4.039830 2.650305 5.550227 13 C 1.400044 2.423688 2.798615 2.429765 2.161576 14 C 2.529305 3.808542 4.300114 3.796158 2.744949 15 H 3.225031 4.446877 4.852815 4.240484 3.424594 16 H 2.686369 4.071866 4.853572 4.606440 2.453213 17 S 4.449056 5.273909 5.073847 3.964202 5.062072 18 O 3.530451 4.659445 4.918445 4.181927 3.840573 19 O 5.535631 6.442418 6.241152 5.059385 6.072194 6 7 8 9 10 6 H 0.000000 7 H 2.487091 0.000000 8 H 4.305279 2.479355 0.000000 9 C 3.895234 3.413409 2.164691 0.000000 10 C 5.377515 4.663970 2.727183 1.482562 0.000000 11 H 5.843652 5.203580 3.309465 2.141553 1.111814 12 H 5.902972 4.726190 2.413411 2.165534 1.105498 13 C 3.409943 3.887933 3.418298 1.409271 2.502185 14 C 4.684789 5.389314 4.668098 2.505527 2.869337 15 H 5.326977 5.924809 5.020139 2.923587 2.975693 16 H 4.761511 5.923216 5.561092 3.442096 3.955328 17 S 6.315591 6.018564 4.290924 2.765446 1.842908 18 O 5.585649 5.968449 4.870071 2.866857 2.731833 19 O 7.494850 7.187331 5.285472 3.826573 2.607775 11 12 13 14 15 11 H 0.000000 12 H 1.754769 0.000000 13 C 2.935597 3.431453 0.000000 14 C 3.091847 3.945879 1.502506 0.000000 15 H 2.784855 4.074981 2.181518 1.106718 0.000000 16 H 4.193712 5.012310 2.193286 1.108700 1.803697 17 S 2.442616 2.418277 3.117255 2.700206 2.973390 18 O 3.217468 3.648104 2.387983 1.432607 2.084904 19 O 2.618339 3.081815 4.149517 3.430699 3.243888 16 17 18 19 16 H 0.000000 17 S 3.575742 0.000000 18 O 1.996147 1.682140 0.000000 19 O 4.274459 1.463669 2.576500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163285 0.6910651 0.5688058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635578309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788309259081E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018139 -0.000009516 0.000095675 2 6 -0.000022560 0.000023383 0.000158614 3 6 -0.000021413 0.000027275 0.000077567 4 6 -0.000056352 0.000018540 -0.000064725 5 1 0.000005430 -0.000005274 0.000013415 6 1 0.000013945 -0.000003063 0.000025629 7 1 0.000000042 0.000004601 0.000010731 8 1 -0.000008093 0.000006717 -0.000011044 9 6 -0.000000938 -0.000018797 -0.000105173 10 6 0.000018513 -0.000093732 -0.000172558 11 1 -0.000011200 -0.000023959 -0.000056418 12 1 -0.000004664 0.000038727 -0.000023488 13 6 -0.000011362 -0.000012293 -0.000048158 14 6 0.000019989 -0.000025230 -0.000117311 15 1 0.000003958 0.000001171 -0.000013543 16 1 0.000001699 -0.000004041 -0.000012086 17 16 0.000304206 0.000007912 0.000177651 18 8 -0.000002410 -0.000091279 -0.000181575 19 8 -0.000246930 0.000158859 0.000246797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304206 RMS 0.000087741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072995131 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.98994 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.160232 1.207270 0.028745 2 6 0 -3.225820 0.324818 -0.161858 3 6 0 -2.998174 -1.055949 -0.162342 4 6 0 -1.710102 -1.556337 0.035953 5 1 0 -2.337273 2.282175 0.016256 6 1 0 -4.231914 0.711116 -0.314967 7 1 0 -3.828958 -1.743203 -0.317524 8 1 0 -1.541793 -2.631555 0.037400 9 6 0 -0.634584 -0.676633 0.240850 10 6 0 0.731252 -1.197255 0.489591 11 1 0 0.972925 -1.147442 1.573882 12 1 0 0.834790 -2.266664 0.228946 13 6 0 -0.865820 0.713403 0.231338 14 6 0 0.305051 1.642432 0.384189 15 1 0 0.717635 1.640732 1.411159 16 1 0 0.080298 2.686674 0.087093 17 16 0 2.015400 -0.270120 -0.452247 18 8 0 1.324448 1.260033 -0.547003 19 8 0 3.156474 -0.241761 0.464360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396613 0.000000 3 C 2.420913 1.399407 0.000000 4 C 2.800034 2.423897 1.396008 0.000000 5 H 1.089459 2.156963 3.407604 3.889461 0.000000 6 H 2.157817 1.088529 2.160539 3.409403 2.483466 7 H 3.407321 2.159796 1.089312 2.156250 4.305834 8 H 3.888330 3.408195 2.154872 1.088312 4.977748 9 C 2.433450 2.807060 2.427551 1.404494 3.421131 10 C 3.788772 4.289465 3.788614 2.508971 4.663295 11 H 4.212931 4.775961 4.335028 3.119464 5.014566 12 H 4.591127 4.832914 4.038631 2.649204 5.549699 13 C 1.400161 2.423882 2.798665 2.429549 2.161592 14 C 2.528503 3.808060 4.300145 3.796608 2.743450 15 H 3.221968 4.444868 4.853373 4.243389 3.419015 16 H 2.685520 4.070719 4.852467 4.605572 2.452200 17 S 4.455327 5.282865 5.083059 3.971405 5.067491 18 O 3.532318 4.661320 4.919024 4.180942 3.843206 19 O 5.527822 6.437922 6.239819 5.059170 6.062368 6 7 8 9 10 6 H 0.000000 7 H 2.487180 0.000000 8 H 4.305155 2.479166 0.000000 9 C 3.895583 3.413705 2.164749 0.000000 10 C 5.377937 4.663154 2.725514 1.482708 0.000000 11 H 5.840577 5.195231 3.299572 2.140728 1.112013 12 H 5.902076 4.724741 2.412049 2.165040 1.105574 13 C 3.410139 3.887975 3.418084 1.409170 2.503586 14 C 4.684039 5.389337 4.668839 2.506296 2.873426 15 H 5.323696 5.925442 5.024406 2.927165 2.983897 16 H 4.760216 5.921976 5.560324 3.441879 3.958617 17 S 6.325394 6.028651 4.297644 2.769124 1.842736 18 O 5.588230 5.969060 4.868400 2.865169 2.732155 19 O 7.490234 7.187623 5.288395 3.822458 2.606781 11 12 13 14 15 11 H 0.000000 12 H 1.755162 0.000000 13 C 2.940433 3.431163 0.000000 14 C 3.105611 3.947880 1.502463 0.000000 15 H 2.804561 4.084005 2.181569 1.106751 0.000000 16 H 4.208059 5.012478 2.193112 1.108702 1.803703 17 S 2.441648 2.417447 3.120262 2.698662 2.967800 18 O 3.227639 3.644098 2.387864 1.432662 2.085079 19 O 2.611357 3.089639 4.140710 3.418658 3.223065 16 17 18 19 16 H 0.000000 17 S 3.574653 0.000000 18 O 1.996320 1.681595 0.000000 19 O 4.263909 1.463906 2.575764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186485 0.6905502 0.5684780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667492086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Exercise 3\Diels-Alder\Endo\IRC_endo3.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788711138653E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019457 -0.000011204 0.000078388 2 6 -0.000015327 0.000018204 0.000131885 3 6 -0.000012443 0.000021730 0.000066718 4 6 -0.000050172 0.000018018 -0.000052430 5 1 0.000005341 -0.000005301 0.000010986 6 1 0.000014708 -0.000003732 0.000021622 7 1 0.000001277 0.000003971 0.000009325 8 1 -0.000007367 0.000006518 -0.000009000 9 6 0.000000018 -0.000016136 -0.000086680 10 6 0.000020377 -0.000081183 -0.000143223 11 1 -0.000010968 -0.000020216 -0.000056819 12 1 -0.000004168 0.000041972 -0.000018024 13 6 -0.000013285 -0.000009191 -0.000041926 14 6 0.000015441 -0.000020944 -0.000098609 15 1 0.000002900 0.000001227 -0.000011609 16 1 0.000001429 -0.000003796 -0.000010303 17 16 0.000260745 0.000007552 0.000170820 18 8 0.000003697 -0.000076460 -0.000147108 19 8 -0.000231660 0.000128969 0.000185987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260745 RMS 0.000074914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089469705 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 14.25919 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001355 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.25919 2 -0.07510 -13.98994 3 -0.07506 -13.72069 4 -0.07500 -13.45144 5 -0.07494 -13.18219 6 -0.07487 -12.91295 7 -0.07479 -12.64370 8 -0.07470 -12.37445 9 -0.07460 -12.10521 10 -0.07450 -11.83596 11 -0.07439 -11.56671 12 -0.07426 -11.29747 13 -0.07413 -11.02822 14 -0.07400 -10.75898 15 -0.07385 -10.48974 16 -0.07370 -10.22051 17 -0.07353 -9.95128 18 -0.07336 -9.68206 19 -0.07318 -9.41285 20 -0.07298 -9.14364 21 -0.07278 -8.87445 22 -0.07257 -8.60526 23 -0.07234 -8.33609 24 -0.07209 -8.06693 25 -0.07183 -7.79778 26 -0.07155 -7.52867 27 -0.07125 -7.25961 28 -0.07092 -6.99062 29 -0.07056 -6.72174 30 -0.07014 -6.45293 31 -0.06967 -6.18413 32 -0.06911 -5.91530 33 -0.06845 -5.64641 34 -0.06767 -5.37752 35 -0.06674 -5.10873 36 -0.06563 -4.84020 37 -0.06426 -4.57197 38 -0.06253 -4.30378 39 -0.06030 -4.03563 40 -0.05741 -3.76759 41 -0.05366 -3.49915 42 -0.04898 -3.23025 43 -0.04346 -2.96115 44 -0.03733 -2.69196 45 -0.03089 -2.42275 46 -0.02445 -2.15352 47 -0.01834 -1.88430 48 -0.01286 -1.61507 49 -0.00829 -1.34585 50 -0.00479 -1.07664 51 -0.00237 -0.80745 52 -0.00092 -0.53828 53 -0.00020 -0.26917 54 0.00000 0.00000 55 -0.00015 0.26917 56 -0.00050 0.53832 57 -0.00098 0.80751 58 -0.00152 1.07671 59 -0.00207 1.34592 60 -0.00262 1.61513 61 -0.00315 1.88434 62 -0.00365 2.15356 63 -0.00411 2.42277 64 -0.00455 2.69200 65 -0.00494 2.96122 66 -0.00531 3.23045 67 -0.00564 3.49968 68 -0.00595 3.76892 69 -0.00623 4.03816 70 -0.00649 4.30739 71 -0.00673 4.57663 72 -0.00695 4.84588 73 -0.00716 5.11512 74 -0.00734 5.38436 75 -0.00752 5.65361 76 -0.00768 5.92286 77 -0.00784 6.19210 78 -0.00798 6.46135 79 -0.00811 6.73060 80 -0.00823 6.99985 81 -0.00835 7.26909 82 -0.00846 7.53834 83 -0.00856 7.80758 84 -0.00865 8.07682 85 -0.00874 8.34606 86 -0.00882 8.61529 87 -0.00890 8.88452 88 -0.00897 9.15374 89 -0.00904 9.42297 90 -0.00910 9.69219 91 -0.00917 9.96141 92 -0.00922 10.23064 93 -0.00928 10.49987 94 -0.00933 10.76909 95 -0.00938 11.03832 96 -0.00943 11.30755 97 -0.00948 11.57678 98 -0.00952 11.84600 99 -0.00956 12.11522 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.160232 1.207270 0.028745 2 6 0 -3.225820 0.324818 -0.161858 3 6 0 -2.998174 -1.055949 -0.162342 4 6 0 -1.710102 -1.556337 0.035953 5 1 0 -2.337273 2.282175 0.016256 6 1 0 -4.231914 0.711116 -0.314967 7 1 0 -3.828958 -1.743203 -0.317524 8 1 0 -1.541793 -2.631555 0.037400 9 6 0 -0.634584 -0.676633 0.240850 10 6 0 0.731252 -1.197255 0.489591 11 1 0 0.972925 -1.147442 1.573882 12 1 0 0.834790 -2.266664 0.228946 13 6 0 -0.865820 0.713403 0.231338 14 6 0 0.305051 1.642432 0.384189 15 1 0 0.717635 1.640732 1.411159 16 1 0 0.080298 2.686674 0.087093 17 16 0 2.015400 -0.270120 -0.452247 18 8 0 1.324448 1.260033 -0.547003 19 8 0 3.156474 -0.241761 0.464360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396613 0.000000 3 C 2.420913 1.399407 0.000000 4 C 2.800034 2.423897 1.396008 0.000000 5 H 1.089459 2.156963 3.407604 3.889461 0.000000 6 H 2.157817 1.088529 2.160539 3.409403 2.483466 7 H 3.407321 2.159796 1.089312 2.156250 4.305834 8 H 3.888330 3.408195 2.154872 1.088312 4.977748 9 C 2.433450 2.807060 2.427551 1.404494 3.421131 10 C 3.788772 4.289465 3.788614 2.508971 4.663295 11 H 4.212931 4.775961 4.335028 3.119464 5.014566 12 H 4.591127 4.832914 4.038631 2.649204 5.549699 13 C 1.400161 2.423882 2.798665 2.429549 2.161592 14 C 2.528503 3.808060 4.300145 3.796608 2.743450 15 H 3.221968 4.444868 4.853373 4.243389 3.419015 16 H 2.685520 4.070719 4.852467 4.605572 2.452200 17 S 4.455327 5.282865 5.083059 3.971405 5.067491 18 O 3.532318 4.661320 4.919024 4.180942 3.843206 19 O 5.527822 6.437922 6.239819 5.059170 6.062368 6 7 8 9 10 6 H 0.000000 7 H 2.487180 0.000000 8 H 4.305155 2.479166 0.000000 9 C 3.895583 3.413705 2.164749 0.000000 10 C 5.377937 4.663154 2.725514 1.482708 0.000000 11 H 5.840577 5.195231 3.299572 2.140728 1.112013 12 H 5.902076 4.724741 2.412049 2.165040 1.105574 13 C 3.410139 3.887975 3.418084 1.409170 2.503586 14 C 4.684039 5.389337 4.668839 2.506296 2.873426 15 H 5.323696 5.925442 5.024406 2.927165 2.983897 16 H 4.760216 5.921976 5.560324 3.441879 3.958617 17 S 6.325394 6.028651 4.297644 2.769124 1.842736 18 O 5.588230 5.969060 4.868400 2.865169 2.732155 19 O 7.490234 7.187623 5.288395 3.822458 2.606781 11 12 13 14 15 11 H 0.000000 12 H 1.755162 0.000000 13 C 2.940433 3.431163 0.000000 14 C 3.105611 3.947880 1.502463 0.000000 15 H 2.804561 4.084005 2.181569 1.106751 0.000000 16 H 4.208059 5.012478 2.193112 1.108702 1.803703 17 S 2.441648 2.417447 3.120262 2.698662 2.967800 18 O 3.227639 3.644098 2.387864 1.432662 2.085079 19 O 2.611357 3.089639 4.140710 3.418658 3.223065 16 17 18 19 16 H 0.000000 17 S 3.574653 0.000000 18 O 1.996320 1.681595 0.000000 19 O 4.263909 1.463906 2.575764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186485 0.6905502 0.5684780 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123434 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167083 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.110838 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206676 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850884 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848978 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846067 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.907018 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611402 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.792094 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810688 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.102347 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018023 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.863604 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845719 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779397 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.562153 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.699609 Mulliken charges: 1 1 C -0.123434 2 C -0.167083 3 C -0.110838 4 C -0.206676 5 H 0.149116 6 H 0.151022 7 H 0.146014 8 H 0.153933 9 C 0.092982 10 C -0.611402 11 H 0.207906 12 H 0.189312 13 C -0.102347 14 C -0.018023 15 H 0.136396 16 H 0.154281 17 S 1.220603 18 O -0.562153 19 O -0.699609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025682 2 C -0.016061 3 C 0.035176 4 C -0.052743 9 C 0.092982 10 C -0.214183 13 C -0.102347 14 C 0.272654 17 S 1.220603 18 O -0.562153 19 O -0.699609 APT charges: 1 1 C -0.123434 2 C -0.167083 3 C -0.110838 4 C -0.206676 5 H 0.149116 6 H 0.151022 7 H 0.146014 8 H 0.153933 9 C 0.092982 10 C -0.611402 11 H 0.207906 12 H 0.189312 13 C -0.102347 14 C -0.018023 15 H 0.136396 16 H 0.154281 17 S 1.220603 18 O -0.562153 19 O -0.699609 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025682 2 C -0.016061 3 C 0.035176 4 C -0.052743 9 C 0.092982 10 C -0.214183 13 C -0.102347 14 C 0.272654 17 S 1.220603 18 O -0.562153 19 O -0.699609 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0452 Y= -0.9983 Z= -0.6136 Tot= 4.2115 N-N= 3.410667492086D+02 E-N=-6.103377057351D+02 KE=-3.436848008479D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.395 -5.620 95.101 11.358 -2.427 30.589 This type of calculation cannot be archived. NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 9 minutes 24.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 16:03:30 2017.