Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16744. 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 13-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.61982 -0.12425 -0.43749 O 0.79556 0.81486 -1.21464 O 1.88167 -1.51275 -0.63229 C -0.39282 2.05602 0.57769 C -0.90262 1.39252 -0.5358 C -1.41945 0.00514 -0.39027 C -0.77695 -0.79983 0.68226 C 0.27022 -0.0979 1.45653 C 0.21828 1.28236 1.58574 H -2.85969 0.14698 -1.96115 H -0.32823 3.13828 0.6011 H -1.19395 1.94235 -1.43281 C -2.40471 -0.44435 -1.17945 C -1.11935 -2.06697 0.95864 H 0.82066 -0.70026 2.17989 H 0.74899 1.78271 2.39631 H -0.65038 -2.65175 1.73619 H -1.88313 -2.6112 0.42385 H -2.82496 -1.43778 -1.10028 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 16 0 1.619823 -0.124253 -0.437490 2 8 0 0.795562 0.814855 -1.214635 3 8 0 1.881673 -1.512748 -0.632286 4 6 0 -0.392819 2.056016 0.577692 5 6 0 -0.902616 1.392520 -0.535800 6 6 0 -1.419450 0.005140 -0.390270 7 6 0 -0.776953 -0.799833 0.682264 8 6 0 0.270223 -0.097901 1.456526 9 6 0 0.218280 1.282358 1.585740 10 1 0 -2.859686 0.146984 -1.961151 11 1 0 -0.328225 3.138284 0.601095 12 1 0 -1.193945 1.942348 -1.432805 13 6 0 -2.404708 -0.444352 -1.179445 14 6 0 -1.119350 -2.066974 0.958643 15 1 0 0.820659 -0.700258 2.179890 16 1 0 0.748987 1.782710 2.396305 17 1 0 -0.650380 -2.651749 1.736191 18 1 0 -1.883132 -2.611195 0.423853 19 1 0 -2.824960 -1.437779 -1.100283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471491 0.000000 3 O 1.426334 2.633724 0.000000 4 C 3.136064 2.482975 4.401527 0.000000 5 C 2.944990 1.917895 4.025190 1.392833 0.000000 6 C 3.042393 2.498298 3.641424 2.489380 1.487656 7 C 2.730347 2.945886 3.050341 2.883465 2.511152 8 C 2.325814 2.871272 2.993610 2.418953 2.750685 9 C 2.834843 2.897225 3.936894 1.410018 2.401973 10 H 4.739316 3.790010 5.196256 4.021885 2.722702 11 H 3.939251 3.155645 5.294995 1.084446 2.161052 12 H 3.630259 2.297167 4.694459 2.167215 1.091697 13 C 4.104852 3.439269 4.451282 3.658834 2.458589 14 C 3.636815 4.085947 3.441564 4.203810 3.774710 15 H 2.796627 3.717391 3.113555 3.411248 3.837235 16 H 3.524948 3.738690 4.616859 2.164664 3.387814 17 H 4.033230 4.776554 3.649424 4.855050 4.645608 18 H 4.381494 4.647350 4.061499 4.901791 4.232266 19 H 4.681959 4.265632 4.730437 4.575753 3.467656 6 7 8 9 10 6 C 0.000000 7 C 1.486981 0.000000 8 C 2.505248 1.479448 0.000000 9 C 2.866716 2.478362 1.387267 0.000000 10 H 2.135899 3.495981 4.640777 4.831499 0.000000 11 H 3.462682 3.964431 3.400411 2.170865 4.682016 12 H 2.211449 3.488116 3.828138 3.397290 2.505429 13 C 1.339990 2.498382 3.771422 4.184237 1.080624 14 C 2.490639 1.341368 2.460904 3.660673 4.056547 15 H 3.481580 2.192068 1.090445 2.155607 5.604550 16 H 3.953084 3.454846 2.156177 1.090421 5.889443 17 H 3.488892 2.134567 2.729077 4.031675 5.136563 18 H 2.779030 2.138093 3.466987 4.574458 3.774845 19 H 2.135788 2.789047 4.232340 4.886223 1.803822 11 12 13 14 15 11 H 0.000000 12 H 2.513261 0.000000 13 C 4.507481 2.688210 0.000000 14 C 5.277161 4.668967 2.975982 0.000000 15 H 4.306615 4.908519 4.664077 2.668893 0.000000 16 H 2.494142 4.296807 5.262279 4.514158 2.493412 17 H 5.909036 5.607471 4.056008 1.080035 2.483776 18 H 5.958663 4.965573 2.745508 1.079602 3.747777 19 H 5.483496 3.767763 1.081562 2.746665 4.959235 16 17 18 19 16 H 0.000000 17 H 4.696638 0.000000 18 H 5.488626 1.800987 0.000000 19 H 5.947333 3.774666 2.141713 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): 1.2953371 1.1017118 0.9366044 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 349.5588919472 Hartrees. Integral buffers will 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) = 0.953543766190E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.39D-06 Max=9.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16842 -1.10719 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74854 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58673 -0.54653 Alpha occ. eigenvalues -- -0.53933 -0.52508 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47187 -0.45401 -0.44348 -0.43331 -0.42617 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01503 0.02237 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23895 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.830032 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.610861 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.612485 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339764 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877250 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021895 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.930350 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.345847 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.005638 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843405 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.833271 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856813 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319822 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.358040 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832226 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863392 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838985 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 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 H 0.000000 18 H 0.000000 19 H 0.838875 Mulliken charges: 1 1 S 1.169968 2 O -0.610861 3 O -0.612485 4 C -0.339764 5 C 0.122750 6 C -0.021895 7 C 0.069650 8 C -0.345847 9 C -0.005638 10 H 0.156595 11 H 0.166729 12 H 0.143187 13 C -0.319822 14 C -0.358040 15 H 0.167774 16 H 0.136608 17 H 0.161015 18 H 0.158951 19 H 0.161125 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169968 2 O -0.610861 3 O -0.612485 4 C -0.173036 5 C 0.265937 6 C -0.021895 7 C 0.069650 8 C -0.178073 9 C 0.130969 13 C -0.002102 14 C -0.038073 APT charges: 1 1 S 1.169968 2 O -0.610861 3 O -0.612485 4 C -0.339764 5 C 0.122750 6 C -0.021895 7 C 0.069650 8 C -0.345847 9 C -0.005638 10 H 0.156595 11 H 0.166729 12 H 0.143187 13 C -0.319822 14 C -0.358040 15 H 0.167774 16 H 0.136608 17 H 0.161015 18 H 0.158951 19 H 0.161125 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.169968 2 O -0.610861 3 O -0.612485 4 C -0.173036 5 C 0.265937 6 C -0.021895 7 C 0.069650 8 C -0.178073 9 C 0.130969 13 C -0.002102 14 C -0.038073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6141 Y= 1.0788 Z= 1.4845 Tot= 1.9351 N-N= 3.495588919472D+02 E-N=-6.274514952052D+02 KE=-3.453937947585D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.703 -17.855 123.324 17.768 -5.521 75.243 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015775 -0.000037332 0.000023457 2 8 -0.000012348 0.000026636 -0.000031328 3 8 0.000003904 0.000004997 -0.000001283 4 6 0.000019633 0.000018263 0.000042051 5 6 0.000022951 -0.000015935 -0.000041570 6 6 -0.000021762 -0.000020253 0.000005020 7 6 0.000019660 0.000013167 0.000001931 8 6 -0.000006604 -0.000007357 -0.000004260 9 6 -0.000008149 0.000006205 -0.000001458 10 1 -0.000000468 0.000000201 0.000000765 11 1 -0.000001411 -0.000000978 0.000001010 12 1 -0.000023817 0.000011680 -0.000000910 13 6 0.000000404 0.000001443 0.000004219 14 6 0.000002320 -0.000001242 -0.000001553 15 1 -0.000010473 0.000000298 0.000005019 16 1 0.000000143 0.000000227 -0.000000636 17 1 -0.000000144 0.000000517 0.000000010 18 1 -0.000000015 -0.000000072 0.000000072 19 1 0.000000401 -0.000000462 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042051 RMS 0.000014293 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 0.3052 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 16 0 1.575605 -0.127545 -0.427496 2 8 0 0.766880 0.805561 -1.205274 3 8 0 1.836112 -1.515556 -0.615249 4 6 0 -0.444496 2.054731 0.590852 5 6 0 -0.974381 1.400092 -0.506179 6 6 0 -1.468428 0.004731 -0.372450 7 6 0 -0.825384 -0.801234 0.699141 8 6 0 0.209497 -0.097515 1.488440 9 6 0 0.171473 1.276390 1.604975 10 1 0 -2.909300 0.144376 -1.942754 11 1 0 -0.361298 3.136341 0.613903 12 1 0 -1.258008 1.944210 -1.408500 13 6 0 -2.451668 -0.447751 -1.163206 14 6 0 -1.166615 -2.069149 0.974375 15 1 0 0.767104 -0.703460 2.203483 16 1 0 0.712657 1.783637 2.404440 17 1 0 -0.699020 -2.653721 1.753004 18 1 0 -1.928357 -2.614198 0.437168 19 1 0 -2.866871 -1.443360 -1.088351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459336 0.000000 3 O 1.424672 2.622779 0.000000 4 C 3.143274 2.500786 4.404861 0.000000 5 C 2.973600 1.968297 4.051144 1.383043 0.000000 6 C 3.047403 2.516253 3.645573 2.485737 1.486270 7 C 2.736406 2.957008 3.053103 2.883286 2.514127 8 C 2.353288 2.895224 3.013673 2.421887 2.760960 9 C 2.841400 2.910961 3.936417 1.419042 2.405256 10 H 4.741764 3.807276 5.199671 4.017945 2.717441 11 H 3.935613 3.164605 5.289571 1.085049 2.155229 12 H 3.644709 2.331951 4.708801 2.161349 1.091188 13 C 4.106425 3.454217 4.452585 3.656211 2.455318 14 C 3.640720 4.093071 3.442345 4.204157 3.776854 15 H 2.812010 3.727837 3.122102 3.417042 3.847073 16 H 3.523798 3.740269 4.611436 2.168317 3.385987 17 H 4.038572 4.781935 3.651155 4.856429 4.648993 18 H 4.382788 4.653673 4.060273 4.901465 4.232552 19 H 4.680138 4.274982 4.727270 4.574305 3.464919 6 7 8 9 10 6 C 0.000000 7 C 1.487075 0.000000 8 C 2.507748 1.479592 0.000000 9 C 2.866462 2.476042 1.379363 0.000000 10 H 2.135760 3.495211 4.643114 4.833116 0.000000 11 H 3.464911 3.965745 3.398301 2.173818 4.688354 12 H 2.208904 3.488091 3.835945 3.401534 2.500319 13 C 1.340446 2.497616 3.773022 4.185255 1.080619 14 C 2.491186 1.341567 2.458717 3.657974 4.055402 15 H 3.483470 2.192857 1.090587 2.152393 5.605895 16 H 3.953828 3.457626 2.151967 1.090561 5.890998 17 H 3.489543 2.135018 2.725726 4.028082 5.135496 18 H 2.779533 2.138227 3.465441 4.572716 3.773064 19 H 2.136616 2.788391 4.232634 4.886982 1.803528 11 12 13 14 15 11 H 0.000000 12 H 2.513042 0.000000 13 C 4.513699 2.684487 0.000000 14 C 5.279735 4.668350 2.974818 0.000000 15 H 4.306289 4.915044 4.664812 2.667411 0.000000 16 H 2.487812 4.295092 5.264993 4.518929 2.495797 17 H 5.910704 5.607900 4.054918 1.080108 2.481122 18 H 5.962852 4.963359 2.743819 1.079777 3.746504 19 H 5.490831 3.763850 1.081311 2.745418 4.958770 16 17 18 19 16 H 0.000000 17 H 4.701846 0.000000 18 H 5.494185 1.801182 0.000000 19 H 5.951985 3.773308 2.139831 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): 1.2929855 1.0959239 0.9335133 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 349.2255285893 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.090396 -0.004404 0.031438 Rot= 1.000000 0.000007 -0.000038 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) = 0.917872192269E-02 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 1.0003 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.14D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-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 16 0.002287729 -0.001040520 -0.002700082 2 8 0.004008893 -0.000918162 -0.002309533 3 8 0.000607664 -0.000215503 0.000125192 4 6 -0.000335877 0.000409968 0.000074662 5 6 -0.004070479 0.001275753 0.001742916 6 6 -0.000443387 0.000401993 0.000267337 7 6 -0.000164907 0.000212720 0.000166677 8 6 -0.002219624 -0.000034985 0.002512014 9 6 0.000112758 0.000059944 0.000394967 10 1 -0.000032127 -0.000006208 0.000038759 11 1 0.000173947 -0.000070138 -0.000053991 12 1 -0.000392645 0.000121934 0.000151539 13 6 0.000224396 -0.000199105 -0.000052646 14 6 0.000132065 0.000052332 -0.000196579 15 1 -0.000151587 -0.000000800 0.000148302 16 1 0.000107621 0.000003866 -0.000159703 17 1 -0.000015243 0.000009143 0.000004766 18 1 0.000055179 -0.000015117 -0.000063619 19 1 0.000115622 -0.000047114 -0.000090979 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070479 RMS 0.001110122 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 = 0.000006764 at pt 17 Maximum DWI gradient std dev = 0.039402588 at pt 21 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.30499 # 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 16 0 1.580226 -0.129107 -0.434077 2 8 0 0.785598 0.800261 -1.214598 3 8 0 1.838939 -1.516855 -0.614723 4 6 0 -0.447682 2.056193 0.588729 5 6 0 -0.997887 1.409148 -0.493627 6 6 0 -1.470729 0.006991 -0.370476 7 6 0 -0.826857 -0.799898 0.700124 8 6 0 0.196183 -0.095255 1.503538 9 6 0 0.172462 1.274122 1.607625 10 1 0 -2.911503 0.143688 -1.940868 11 1 0 -0.348495 3.136849 0.610560 12 1 0 -1.280134 1.950212 -1.397800 13 6 0 -2.450631 -0.449210 -1.163817 14 6 0 -1.165921 -2.069089 0.973054 15 1 0 0.757865 -0.703821 2.213239 16 1 0 0.723015 1.786480 2.397214 17 1 0 -0.699847 -2.653416 1.752876 18 1 0 -1.924481 -2.615471 0.432405 19 1 0 -2.859165 -1.447736 -1.094523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.450646 0.000000 3 O 1.423169 2.615034 0.000000 4 C 3.151838 2.519987 4.409490 0.000000 5 C 3.002739 2.017761 4.077221 1.375823 0.000000 6 C 3.054651 2.536302 3.651803 2.483129 1.484853 7 C 2.744161 2.970973 3.057665 2.883304 2.516779 8 C 2.381402 2.921922 3.034242 2.424906 2.770866 9 C 2.849455 2.926674 3.937705 1.426311 2.408984 10 H 4.745573 3.824541 5.204110 4.015837 2.712530 11 H 3.934170 3.174431 5.286127 1.085417 2.150788 12 H 3.665240 2.371328 4.728887 2.156503 1.090845 13 C 4.108868 3.469428 4.454411 3.655170 2.452165 14 C 3.644842 4.102123 3.443135 4.204941 3.778560 15 H 2.831052 3.743407 3.134822 3.421996 3.856738 16 H 3.524271 3.744560 4.607501 2.171151 3.385387 17 H 4.043963 4.789607 3.652770 4.857905 4.651884 18 H 4.383580 4.660941 4.057926 4.902022 4.232454 19 H 4.677944 4.283947 4.723045 4.574506 3.462256 6 7 8 9 10 6 C 0.000000 7 C 1.487220 0.000000 8 C 2.510175 1.479394 0.000000 9 C 2.866806 2.474622 1.373532 0.000000 10 H 2.135567 3.494415 4.645292 4.835340 0.000000 11 H 3.466677 3.966715 3.397143 2.176071 4.694444 12 H 2.206315 3.488531 3.844634 3.405834 2.493956 13 C 1.340790 2.496778 3.774347 4.187049 1.080620 14 C 2.491604 1.341752 2.456168 3.656639 4.053934 15 H 3.485322 2.193193 1.090649 2.149819 5.607061 16 H 3.954643 3.459996 2.148752 1.090445 5.892999 17 H 3.490078 2.135403 2.721989 4.025863 5.134097 18 H 2.779895 2.138400 3.463528 4.572443 3.770888 19 H 2.137341 2.787602 4.232526 4.888851 1.803239 11 12 13 14 15 11 H 0.000000 12 H 2.511885 0.000000 13 C 4.519647 2.679932 0.000000 14 C 5.282175 4.667844 2.973332 0.000000 15 H 4.306200 4.923102 4.665167 2.665140 0.000000 16 H 2.482693 4.294362 5.267949 4.523463 2.497330 17 H 5.912318 5.608643 4.053501 1.080178 2.477454 18 H 5.966963 4.960876 2.741796 1.079930 3.744430 19 H 5.498108 3.759171 1.081090 2.743725 4.957580 16 17 18 19 16 H 0.000000 17 H 4.706631 0.000000 18 H 5.499716 1.801336 0.000000 19 H 5.956877 3.771471 2.137463 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): 1.2899051 1.0894542 0.9298558 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 348.8282604353 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= 0.000004 0.000033 0.000000 Rot= 1.000000 -0.000010 -0.000028 -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) = 0.828109831184E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0002 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.19D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.58D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.09D-09 Max=4.13D-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 16 0.003601497 -0.001434292 -0.004564514 2 8 0.006451404 -0.001543167 -0.003596747 3 8 0.001042703 -0.000500584 0.000227709 4 6 -0.000613935 0.000480904 -0.000076390 5 6 -0.006239303 0.002120317 0.003072769 6 6 -0.000786606 0.000663574 0.000566001 7 6 -0.000455697 0.000384878 0.000372507 8 6 -0.003547445 0.000282786 0.003936779 9 6 0.000166315 -0.000110752 0.000587997 10 1 -0.000051797 -0.000020599 0.000049627 11 1 0.000263928 -0.000049826 -0.000076439 12 1 -0.000583733 0.000175925 0.000250726 13 6 0.000335930 -0.000401032 -0.000154638 14 6 0.000191384 0.000029969 -0.000383408 15 1 -0.000244308 -0.000004275 0.000250196 16 1 0.000193507 0.000033203 -0.000193939 17 1 -0.000021893 0.000009384 -0.000003561 18 1 0.000101567 -0.000029280 -0.000113803 19 1 0.000196480 -0.000087132 -0.000150875 ------------------------------------------------------------------- Cartesian Forces: Max 0.006451404 RMS 0.001774014 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 = 0.000005543 at pt 14 Maximum DWI gradient std dev = 0.025663028 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60998 # 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 16 0 1.585289 -0.130940 -0.440753 2 8 0 0.803997 0.795759 -1.224658 3 8 0 1.842031 -1.518580 -0.614045 4 6 0 -0.450528 2.057750 0.587387 5 6 0 -1.020866 1.417629 -0.481233 6 6 0 -1.473782 0.009446 -0.367965 7 6 0 -0.828984 -0.798314 0.701670 8 6 0 0.182733 -0.093120 1.518334 9 6 0 0.173318 1.272596 1.610136 10 1 0 -2.913816 0.142613 -1.939109 11 1 0 -0.336927 3.137383 0.607529 12 1 0 -1.304944 1.957085 -1.385537 13 6 0 -2.449476 -0.450905 -1.164598 14 6 0 -1.165231 -2.069110 0.971483 15 1 0 0.746746 -0.703802 2.224452 16 1 0 0.732671 1.789092 2.390651 17 1 0 -0.700691 -2.653228 1.752464 18 1 0 -1.919926 -2.617082 0.426804 19 1 0 -2.850423 -1.452702 -1.101442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443501 0.000000 3 O 1.421791 2.608932 0.000000 4 C 3.161010 2.539677 4.414680 0.000000 5 C 3.031790 2.066283 4.103065 1.370033 0.000000 6 C 3.063156 2.557437 3.659240 2.480987 1.483557 7 C 2.753041 2.986374 3.063366 2.883295 2.519222 8 C 2.409692 2.949589 3.054873 2.427740 2.780158 9 C 2.858273 2.942989 3.939828 1.432364 2.412661 10 H 4.749932 3.841766 5.208977 4.014812 2.708196 11 H 3.933922 3.184622 5.283757 1.085780 2.147261 12 H 3.688620 2.412922 4.751726 2.152345 1.090632 13 C 4.111649 3.484661 4.456464 3.654941 2.449353 14 C 3.649148 4.111978 3.443924 4.205866 3.780023 15 H 2.852130 3.761425 3.149695 3.426312 3.865961 16 H 3.525667 3.749968 4.604299 2.173453 3.385350 17 H 4.049425 4.798213 3.654207 4.859352 4.654438 18 H 4.384073 4.668465 4.054923 4.902956 4.232225 19 H 4.675372 4.292497 4.718159 4.575468 3.459874 6 7 8 9 10 6 C 0.000000 7 C 1.487400 0.000000 8 C 2.512506 1.479125 0.000000 9 C 2.867293 2.473578 1.368830 0.000000 10 H 2.135398 3.493649 4.647376 4.837809 0.000000 11 H 3.468143 3.967454 3.396433 2.177843 4.700464 12 H 2.203919 3.489297 3.853439 3.409962 2.487412 13 C 1.341091 2.495925 3.775534 4.189111 1.080622 14 C 2.491931 1.341933 2.453690 3.656035 4.052261 15 H 3.487132 2.193336 1.090709 2.147639 5.608152 16 H 3.955444 3.462094 2.146180 1.090343 5.895302 17 H 3.490519 2.135728 2.718347 4.024455 5.132482 18 H 2.780171 2.138603 3.461647 4.572914 3.768459 19 H 2.137990 2.786691 4.232225 4.891105 1.802979 11 12 13 14 15 11 H 0.000000 12 H 2.510472 0.000000 13 C 4.525385 2.675292 0.000000 14 C 5.284517 4.667474 2.971651 0.000000 15 H 4.306215 4.931711 4.665345 2.662640 0.000000 16 H 2.478195 4.294146 5.271000 4.527891 2.498468 17 H 5.913914 5.609560 4.051879 1.080242 2.473481 18 H 5.970964 4.958406 2.739581 1.080052 3.742101 19 H 5.505190 3.754445 1.080899 2.741687 4.956011 16 17 18 19 16 H 0.000000 17 H 4.711265 0.000000 18 H 5.505210 1.801449 0.000000 19 H 5.961753 3.769270 2.134746 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): 1.2865702 1.0827005 0.9259165 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 348.4065675860 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000047 0.000031 0.000023 Rot= 1.000000 -0.000018 -0.000020 -0.000019 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) = 0.708069278471E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0002 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=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.05D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 16 0.004597791 -0.001859944 -0.005560546 2 8 0.007565579 -0.001538640 -0.004557341 3 8 0.001376062 -0.000812631 0.000332334 4 6 -0.000673430 0.000561616 0.000025210 5 6 -0.007163585 0.002411732 0.003704466 6 6 -0.001186171 0.000828038 0.000879359 7 6 -0.000786295 0.000548768 0.000632508 8 6 -0.004268471 0.000448481 0.004579436 9 6 0.000177305 -0.000041803 0.000679807 10 1 -0.000063781 -0.000037626 0.000051238 11 1 0.000276359 -0.000037472 -0.000078642 12 1 -0.000750415 0.000221385 0.000348997 13 6 0.000419188 -0.000575217 -0.000252779 14 6 0.000225910 -0.000005906 -0.000554150 15 1 -0.000344222 0.000005429 0.000337281 16 1 0.000219738 0.000042491 -0.000192922 17 1 -0.000024561 0.000005853 -0.000015813 18 1 0.000141449 -0.000043718 -0.000159461 19 1 0.000261550 -0.000120837 -0.000198981 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565579 RMS 0.002121328 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 = 0.000003920 at pt 33 Maximum DWI gradient std dev = 0.014410946 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91500 # 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 16 0 1.590774 -0.133051 -0.447552 2 8 0 0.822015 0.792109 -1.235456 3 8 0 1.845451 -1.520770 -0.613197 4 6 0 -0.453005 2.059408 0.586814 5 6 0 -1.043029 1.425475 -0.468985 6 6 0 -1.477716 0.012074 -0.364811 7 6 0 -0.831894 -0.796436 0.703872 8 6 0 0.169151 -0.090985 1.532732 9 6 0 0.174052 1.271797 1.612537 10 1 0 -2.916137 0.141024 -1.937621 11 1 0 -0.326883 3.138008 0.604942 12 1 0 -1.332529 1.964814 -1.371503 13 6 0 -2.448202 -0.452885 -1.165574 14 6 0 -1.164523 -2.069238 0.969596 15 1 0 0.733441 -0.703316 2.237266 16 1 0 0.741483 1.791457 2.384941 17 1 0 -0.701447 -2.653256 1.751596 18 1 0 -1.914615 -2.619045 0.420233 19 1 0 -2.840605 -1.458297 -1.109124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437952 0.000000 3 O 1.420586 2.604619 0.000000 4 C 3.170777 2.559764 4.420476 0.000000 5 C 3.060454 2.113532 4.128496 1.365544 0.000000 6 C 3.073034 2.579775 3.668071 2.479355 1.482399 7 C 2.763183 3.003312 3.070425 2.883246 2.521321 8 C 2.438094 2.978078 3.075594 2.430233 2.788530 9 C 2.867868 2.959903 3.942829 1.437233 2.416120 10 H 4.754752 3.858851 5.214248 4.014971 2.704671 11 H 3.935096 3.195352 5.282719 1.086100 2.144517 12 H 3.714892 2.456788 4.777435 2.148840 1.090521 13 C 4.114751 3.499888 4.458807 3.655584 2.447036 14 C 3.653599 4.122608 3.444705 4.206959 3.781177 15 H 2.875495 3.782055 3.167007 3.429911 3.874453 16 H 3.528178 3.756655 4.602002 2.175283 3.385752 17 H 4.054869 4.807698 3.655333 4.860828 4.656577 18 H 4.384172 4.676155 4.051207 4.904281 4.231845 19 H 4.672373 4.300590 4.712639 4.577236 3.457919 6 7 8 9 10 6 C 0.000000 7 C 1.487567 0.000000 8 C 2.514649 1.478770 0.000000 9 C 2.867951 2.472891 1.365126 0.000000 10 H 2.135279 3.492905 4.649321 4.840614 0.000000 11 H 3.469338 3.967956 3.396063 2.179204 4.706462 12 H 2.201750 3.490318 3.862115 3.413877 2.480830 13 C 1.341362 2.495056 3.776555 4.191497 1.080624 14 C 2.492106 1.342116 2.451386 3.656183 4.050349 15 H 3.488810 2.193227 1.090752 2.145757 5.609101 16 H 3.956283 3.463913 2.144157 1.090243 5.898021 17 H 3.490810 2.136007 2.714973 4.023914 5.130612 18 H 2.780281 2.138840 3.459887 4.574142 3.765701 19 H 2.138565 2.785666 4.231735 4.893773 1.802759 11 12 13 14 15 11 H 0.000000 12 H 2.508793 0.000000 13 C 4.530920 2.670656 0.000000 14 C 5.286779 4.667178 2.969744 0.000000 15 H 4.306337 4.940684 4.665286 2.659887 0.000000 16 H 2.474470 4.294467 5.274212 4.532220 2.499152 17 H 5.915561 5.610578 4.050021 1.080297 2.469220 18 H 5.974837 4.955896 2.737106 1.080150 3.739495 19 H 5.512064 3.749777 1.080750 2.739266 4.954001 16 17 18 19 16 H 0.000000 17 H 4.715787 0.000000 18 H 5.510667 1.801520 0.000000 19 H 5.966636 3.766649 2.131602 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): 1.2829841 1.0756866 0.9216987 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 347.9608971348 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000105 0.000028 0.000048 Rot= 1.000000 -0.000029 -0.000011 -0.000033 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) = 0.573958464139E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0002 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=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.65D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-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 16 0.005156734 -0.002131931 -0.006061028 2 8 0.007892427 -0.001338891 -0.005061327 3 8 0.001599628 -0.001058062 0.000427123 4 6 -0.000653158 0.000594215 0.000159757 5 6 -0.007275509 0.002410067 0.003954084 6 6 -0.001538217 0.000917413 0.001147509 7 6 -0.001107716 0.000672874 0.000885665 8 6 -0.004552536 0.000579451 0.004712394 9 6 0.000163836 0.000073484 0.000700589 10 1 -0.000064581 -0.000055962 0.000042853 11 1 0.000251209 -0.000023896 -0.000070216 12 1 -0.000847346 0.000244125 0.000425475 13 6 0.000479648 -0.000706219 -0.000336845 14 6 0.000243349 -0.000044921 -0.000695295 15 1 -0.000418564 0.000019319 0.000395301 16 1 0.000215753 0.000043610 -0.000171848 17 1 -0.000021607 -0.000001664 -0.000032013 18 1 0.000170823 -0.000053361 -0.000193843 19 1 0.000305828 -0.000139653 -0.000228334 ------------------------------------------------------------------- Cartesian Forces: Max 0.007892427 RMS 0.002257403 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 = 0.000002582 at pt 45 Maximum DWI gradient std dev = 0.009822857 at pt 47 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22004 # 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 16 0 1.596578 -0.135383 -0.454523 2 8 0 0.839690 0.789152 -1.246761 3 8 0 1.849177 -1.523345 -0.612169 4 6 0 -0.455195 2.061138 0.586873 5 6 0 -1.064266 1.432724 -0.456828 6 6 0 -1.482496 0.014843 -0.361026 7 6 0 -0.835605 -0.794281 0.706733 8 6 0 0.155516 -0.088750 1.546662 9 6 0 0.174670 1.271593 1.614837 10 1 0 -2.918261 0.138873 -1.936577 11 1 0 -0.318323 3.138747 0.602800 12 1 0 -1.362158 1.973138 -1.355918 13 6 0 -2.446796 -0.455116 -1.166747 14 6 0 -1.163788 -2.069473 0.967398 15 1 0 0.718289 -0.702352 2.251357 16 1 0 0.749483 1.793600 2.380037 17 1 0 -0.701999 -2.653581 1.750153 18 1 0 -1.908652 -2.621270 0.412786 19 1 0 -2.829884 -1.464365 -1.117381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.433626 0.000000 3 O 1.419541 2.601809 0.000000 4 C 3.181035 2.580095 4.426776 0.000000 5 C 3.088536 2.159451 4.153387 1.362051 0.000000 6 C 3.084154 2.603196 3.678198 2.478142 1.481379 7 C 2.774559 3.021591 3.078813 2.883140 2.523036 8 C 2.466490 3.006994 3.096304 2.432320 2.795840 9 C 2.878134 2.977204 3.946544 1.441118 2.419240 10 H 4.759776 3.875681 5.219721 4.016167 2.702037 11 H 3.937601 3.206629 5.282925 1.086383 2.142372 12 H 3.743326 2.502373 4.805332 2.145872 1.090481 13 C 4.118053 3.515053 4.461395 3.656938 2.445264 14 C 3.658167 4.133783 3.445468 4.208189 3.782025 15 H 2.900799 3.804754 3.186333 3.432848 3.882050 16 H 3.531752 3.764401 4.600515 2.176754 3.386401 17 H 4.060218 4.817749 3.656023 4.862376 4.658314 18 H 4.383891 4.683851 4.046882 4.905893 4.231322 19 H 4.668955 4.308231 4.706626 4.579607 3.456424 6 7 8 9 10 6 C 0.000000 7 C 1.487702 0.000000 8 C 2.516563 1.478369 0.000000 9 C 2.868738 2.472478 1.362185 0.000000 10 H 2.135219 3.492179 4.651114 4.843740 0.000000 11 H 3.470308 3.968261 3.395900 2.180258 4.712468 12 H 2.199820 3.491474 3.870359 3.417513 2.474499 13 C 1.341611 2.494172 3.777411 4.194141 1.080621 14 C 2.492120 1.342299 2.449362 3.656963 4.048214 15 H 3.490325 2.192921 1.090787 2.144094 5.609897 16 H 3.957162 3.465484 2.142557 1.090152 5.901154 17 H 3.490951 2.136252 2.712028 4.024158 5.128508 18 H 2.780195 2.139094 3.458341 4.575975 3.762606 19 H 2.139061 2.784520 4.231082 4.896716 1.802571 11 12 13 14 15 11 H 0.000000 12 H 2.506953 0.000000 13 C 4.536248 2.666203 0.000000 14 C 5.288979 4.666889 2.967631 0.000000 15 H 4.306547 4.949640 4.665010 2.657025 0.000000 16 H 2.471477 4.295186 5.277556 4.536462 2.499461 17 H 5.917321 5.611596 4.047946 1.080341 2.464897 18 H 5.978549 4.953337 2.734364 1.080230 3.736764 19 H 5.518659 3.745336 1.080637 2.736483 4.951625 16 17 18 19 16 H 0.000000 17 H 4.720272 0.000000 18 H 5.516052 1.801557 0.000000 19 H 5.971443 3.763626 2.128029 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): 1.2792403 1.0684930 0.9172582 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 347.4989338825 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000149 0.000025 0.000067 Rot= 1.000000 -0.000038 -0.000002 -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) = 0.436060272739E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 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=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 16 0.005376503 -0.002273869 -0.006251220 2 8 0.007773707 -0.001097093 -0.005218014 3 8 0.001730551 -0.001211980 0.000506413 4 6 -0.000605649 0.000596931 0.000283670 5 6 -0.006952503 0.002262130 0.003969894 6 6 -0.001809556 0.000949823 0.001350597 7 6 -0.001380289 0.000753324 0.001099867 8 6 -0.004558306 0.000677385 0.004556264 9 6 0.000135762 0.000184886 0.000682581 10 1 -0.000055668 -0.000072269 0.000027388 11 1 0.000211961 -0.000012168 -0.000057831 12 1 -0.000881735 0.000246724 0.000476781 13 6 0.000524952 -0.000785881 -0.000400421 14 6 0.000251733 -0.000078486 -0.000798411 15 1 -0.000463738 0.000034060 0.000423348 16 1 0.000197775 0.000040760 -0.000145232 17 1 -0.000013902 -0.000011241 -0.000049853 18 1 0.000188717 -0.000057330 -0.000215314 19 1 0.000329686 -0.000145706 -0.000240508 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773707 RMS 0.002265571 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= -0.0004339083 Current lowest Hessian eigenvalue = 0.0000523795 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001596 at pt 45 Maximum DWI gradient std dev = 0.007489804 at pt 47 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52510 # 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 16 0 1.602616 -0.137892 -0.461692 2 8 0 0.857074 0.786732 -1.258386 3 8 0 1.853181 -1.526212 -0.610960 4 6 0 -0.457186 2.062922 0.587445 5 6 0 -1.084580 1.439437 -0.444724 6 6 0 -1.488057 0.017721 -0.356652 7 6 0 -0.840092 -0.791883 0.710224 8 6 0 0.141890 -0.086363 1.560100 9 6 0 0.175169 1.271862 1.617055 10 1 0 -2.919983 0.136177 -1.936116 11 1 0 -0.311106 3.139603 0.601069 12 1 0 -1.393077 1.981791 -1.339067 13 6 0 -2.445244 -0.457542 -1.168105 14 6 0 -1.163020 -2.069808 0.964918 15 1 0 0.701701 -0.700929 2.266359 16 1 0 0.756759 1.795553 2.375834 17 1 0 -0.702234 -2.654253 1.748059 18 1 0 -1.902176 -2.623655 0.404613 19 1 0 -2.818474 -1.470717 -1.126012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430204 0.000000 3 O 1.418625 2.600211 0.000000 4 C 3.191716 2.600584 4.433492 0.000000 5 C 3.115971 2.204108 4.177696 1.359312 0.000000 6 C 3.096370 2.627574 3.689481 2.477269 1.480482 7 C 2.787098 3.041024 3.088444 2.882985 2.524375 8 C 2.494798 3.036058 3.116918 2.434004 2.802073 9 C 2.888979 2.994747 3.950821 1.444211 2.421979 10 H 4.764760 3.892133 5.225195 4.018218 2.700267 11 H 3.941290 3.218420 5.284220 1.086632 2.140680 12 H 3.773198 2.549090 4.834709 2.143344 1.090490 13 C 4.121452 3.530110 4.464182 3.658835 2.444017 14 C 3.662821 4.145320 3.446209 4.209529 3.782597 15 H 2.927614 3.828983 3.207173 3.435207 3.888694 16 H 3.536274 3.772975 4.599695 2.177954 3.387167 17 H 4.065391 4.828098 3.656171 4.864032 4.659698 18 H 4.383272 4.691457 4.042088 4.907690 4.230668 19 H 4.665167 4.315467 4.700289 4.582381 3.455364 6 7 8 9 10 6 C 0.000000 7 C 1.487798 0.000000 8 C 2.518234 1.477951 0.000000 9 C 2.869618 2.472274 1.359825 0.000000 10 H 2.135216 3.491469 4.652754 4.847140 0.000000 11 H 3.471108 3.968416 3.395851 2.181089 4.718486 12 H 2.198120 3.492657 3.877958 3.420826 2.468643 13 C 1.341842 2.493275 3.778114 4.196966 1.080611 14 C 2.491982 1.342476 2.447670 3.658249 4.045897 15 H 3.491660 2.192477 1.090817 2.142601 5.610538 16 H 3.958076 3.466845 2.141283 1.090067 5.904648 17 H 3.490956 2.136476 2.709601 4.025093 5.126213 18 H 2.779907 2.139347 3.457052 4.578256 3.759204 19 H 2.139479 2.783267 4.230295 4.899801 1.802410 11 12 13 14 15 11 H 0.000000 12 H 2.505059 0.000000 13 C 4.541363 2.662073 0.000000 14 C 5.291135 4.666554 2.965348 0.000000 15 H 4.306816 4.958244 4.664553 2.654197 0.000000 16 H 2.469129 4.296158 5.280982 4.540622 2.499488 17 H 5.919235 5.612532 4.045694 1.080375 2.460720 18 H 5.982077 4.950730 2.731375 1.080296 3.734053 19 H 5.524921 3.741251 1.080553 2.733391 4.948979 16 17 18 19 16 H 0.000000 17 H 4.724779 0.000000 18 H 5.521326 1.801567 0.000000 19 H 5.976097 3.760254 2.124072 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): 1.2754170 1.0611810 0.9126434 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 347.0269472091 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000179 0.000020 0.000078 Rot= 1.000000 -0.000046 0.000006 -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) = 0.300428541800E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0001 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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-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 16 0.005360211 -0.002317074 -0.006243013 2 8 0.007426956 -0.000882449 -0.005141989 3 8 0.001788496 -0.001281574 0.000566149 4 6 -0.000562602 0.000580829 0.000377800 5 6 -0.006435952 0.002058411 0.003852870 6 6 -0.001991582 0.000941818 0.001484439 7 6 -0.001584587 0.000791910 0.001259755 8 6 -0.004397911 0.000743892 0.004256387 9 6 0.000098066 0.000267795 0.000646244 10 1 -0.000040123 -0.000084185 0.000008620 11 1 0.000171584 -0.000003128 -0.000045398 12 1 -0.000868679 0.000235113 0.000503640 13 6 0.000558048 -0.000814314 -0.000441316 14 6 0.000255383 -0.000101716 -0.000860167 15 1 -0.000482046 0.000047146 0.000426716 16 1 0.000175460 0.000036337 -0.000120221 17 1 -0.000003164 -0.000020792 -0.000066877 18 1 0.000196166 -0.000056273 -0.000224496 19 1 0.000336279 -0.000141744 -0.000239143 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426956 RMS 0.002200668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000936 at pt 45 Maximum DWI gradient std dev = 0.005974764 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83018 # 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 16 0 1.608824 -0.140544 -0.469067 2 8 0 0.874228 0.784710 -1.270206 3 8 0 1.857432 -1.529290 -0.609577 4 6 0 -0.459079 2.064744 0.588433 5 6 0 -1.104048 1.445686 -0.432653 6 6 0 -1.494309 0.020678 -0.351748 7 6 0 -0.845294 -0.789287 0.714294 8 6 0 0.128329 -0.083811 1.573054 9 6 0 0.175533 1.272491 1.619205 10 1 0 -2.921141 0.133010 -1.936321 11 1 0 -0.305057 3.140566 0.599696 12 1 0 -1.424627 1.990551 -1.321247 13 6 0 -2.443543 -0.460089 -1.169628 14 6 0 -1.162211 -2.070224 0.962203 15 1 0 0.684098 -0.699086 2.281925 16 1 0 0.763416 1.797343 2.372197 17 1 0 -0.702058 -2.655286 1.745291 18 1 0 -1.895333 -2.626100 0.395900 19 1 0 -2.806595 -1.477168 -1.134833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427427 0.000000 3 O 1.417802 2.599560 0.000000 4 C 3.202784 2.621208 4.440555 0.000000 5 C 3.142790 2.247657 4.201446 1.357143 0.000000 6 C 3.109532 2.652787 3.701762 2.476661 1.479695 7 C 2.800698 3.061448 3.099188 2.882794 2.525381 8 C 2.522964 3.065097 3.137369 2.435327 2.807308 9 C 2.900323 3.012441 3.955532 1.446682 2.424345 10 H 4.769513 3.908101 5.230512 4.020912 2.699252 11 H 3.945996 3.230682 5.286422 1.086849 2.139333 12 H 3.803893 2.596420 4.864942 2.141183 1.090526 13 C 4.124873 3.545032 4.467128 3.661102 2.443227 14 C 3.667538 4.157088 3.446933 4.210946 3.782940 15 H 2.955511 3.854274 3.229045 3.437081 3.894413 16 H 3.541597 3.782169 4.599385 2.178948 3.387960 17 H 4.070318 4.838541 3.655716 4.865804 4.660796 18 H 4.382382 4.698936 4.036981 4.909574 4.229903 19 H 4.661088 4.322370 4.693800 4.585370 3.454678 6 7 8 9 10 6 C 0.000000 7 C 1.487853 0.000000 8 C 2.519669 1.477534 0.000000 9 C 2.870551 2.472223 1.357908 0.000000 10 H 2.135261 3.490778 4.654244 4.850729 0.000000 11 H 3.471781 3.968468 3.395859 2.181759 4.724475 12 H 2.196630 3.493788 3.884795 3.423797 2.463397 13 C 1.342055 2.492375 3.778679 4.199880 1.080594 14 C 2.491712 1.342645 2.446318 3.659912 4.043454 15 H 3.492814 2.191950 1.090844 2.141250 5.611036 16 H 3.959007 3.468033 2.140259 1.089987 5.908409 17 H 3.490848 2.136686 2.707710 4.026599 5.123787 18 H 2.779430 2.139588 3.456028 4.580827 3.755559 19 H 2.139827 2.781933 4.229406 4.902901 1.802270 11 12 13 14 15 11 H 0.000000 12 H 2.503197 0.000000 13 C 4.546245 2.658348 0.000000 14 C 5.293247 4.666144 2.962946 0.000000 15 H 4.307116 4.966258 4.663955 2.651517 0.000000 16 H 2.467315 4.297254 5.284422 4.544689 2.499320 17 H 5.921309 5.613338 4.043317 1.080400 2.456853 18 H 5.985394 4.948092 2.728189 1.080354 3.731479 19 H 5.530800 3.737600 1.080493 2.730069 4.946168 16 17 18 19 16 H 0.000000 17 H 4.729327 0.000000 18 H 5.526440 1.801558 0.000000 19 H 5.980524 3.756614 2.119808 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): 1.2715784 1.0537918 0.9078932 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 346.5496442290 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000196 0.000016 0.000084 Rot= 1.000000 -0.000052 0.000013 -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) = 0.170439341480E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0000 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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-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 16 0.005197286 -0.002292773 -0.006101503 2 8 0.006978105 -0.000713458 -0.004930871 3 8 0.001792005 -0.001287349 0.000604796 4 6 -0.000537074 0.000552968 0.000442038 5 6 -0.005862163 0.001845414 0.003663577 6 6 -0.002090925 0.000907081 0.001555127 7 6 -0.001716385 0.000794893 0.001362385 8 6 -0.004145030 0.000779652 0.003898340 9 6 0.000052620 0.000317975 0.000602431 10 1 -0.000021581 -0.000090530 -0.000009861 11 1 0.000135305 0.000003087 -0.000034462 12 1 -0.000824853 0.000215510 0.000509809 13 6 0.000579084 -0.000797290 -0.000460325 14 6 0.000255894 -0.000112689 -0.000881773 15 1 -0.000479153 0.000057334 0.000412688 16 1 0.000153095 0.000031410 -0.000099483 17 1 0.000008650 -0.000028623 -0.000080897 18 1 0.000195236 -0.000051675 -0.000223370 19 1 0.000329885 -0.000130934 -0.000228644 ------------------------------------------------------------------- Cartesian Forces: Max 0.006978105 RMS 0.002096351 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 = 0.000000517 at pt 34 Maximum DWI gradient std dev = 0.005108590 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13527 # 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 16 0 1.615162 -0.143315 -0.476638 2 8 0 0.891220 0.782971 -1.282148 3 8 0 1.861899 -1.532514 -0.608038 4 6 0 -0.460973 2.066593 0.589765 5 6 0 -1.122783 1.451546 -0.420604 6 6 0 -1.501153 0.023688 -0.346382 7 6 0 -0.851127 -0.786543 0.718872 8 6 0 0.114875 -0.081108 1.585547 9 6 0 0.175735 1.273386 1.621304 10 1 0 -2.921639 0.129498 -1.937203 11 1 0 -0.300019 3.141614 0.598636 12 1 0 -1.456305 1.999254 -1.302726 13 6 0 -2.441699 -0.462672 -1.171286 14 6 0 -1.161358 -2.070700 0.959317 15 1 0 0.665850 -0.696871 2.297764 16 1 0 0.769540 1.798991 2.368998 17 1 0 -0.701419 -2.656649 1.741890 18 1 0 -1.888259 -2.628522 0.386844 19 1 0 -2.794446 -1.483547 -1.143702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425113 0.000000 3 O 1.417046 2.599638 0.000000 4 C 3.214226 2.642001 4.447925 0.000000 5 C 3.169080 2.290296 4.224698 1.355405 0.000000 6 C 3.123504 2.678734 3.714882 2.476248 1.479003 7 C 2.815238 3.082730 3.110895 2.882580 2.526112 8 C 2.550948 3.094029 3.157608 2.436349 2.811666 9 C 2.912105 3.030257 3.960579 1.448671 2.426372 10 H 4.773913 3.923520 5.235571 4.024026 2.698845 11 H 3.951569 3.243392 5.289369 1.087040 2.138252 12 H 3.834962 2.643981 4.895554 2.139332 1.090577 13 C 4.128274 3.559812 4.470209 3.663572 2.442804 14 C 3.672308 4.169014 3.447655 4.212398 3.783105 15 H 2.984112 3.880270 3.251540 3.438564 3.899286 16 H 3.547572 3.791829 4.599447 2.179780 3.388729 17 H 4.074956 4.848948 3.654647 4.867671 4.661673 18 H 4.381303 4.706306 4.031713 4.911458 4.229051 19 H 4.656806 4.329018 4.687311 4.588409 3.454286 6 7 8 9 10 6 C 0.000000 7 C 1.487875 0.000000 8 C 2.520888 1.477133 0.000000 9 C 2.871495 2.472273 1.356331 0.000000 10 H 2.135343 3.490113 4.655592 4.854398 0.000000 11 H 3.472354 3.968450 3.395890 2.182309 4.730350 12 H 2.195328 3.494819 3.890839 3.426425 2.458811 13 C 1.342252 2.491487 3.779125 4.202787 1.080573 14 C 2.491339 1.342802 2.445283 3.661823 4.040951 15 H 3.493796 2.191383 1.090867 2.140028 5.611409 16 H 3.959928 3.469072 2.139428 1.089913 5.912307 17 H 3.490654 2.136885 2.706325 4.028538 5.121301 18 H 2.778793 2.139807 3.455250 4.583541 3.751766 19 H 2.140113 2.780554 4.228449 4.905905 1.802148 11 12 13 14 15 11 H 0.000000 12 H 2.501432 0.000000 13 C 4.550857 2.655063 0.000000 14 C 5.295301 4.665656 2.960488 0.000000 15 H 4.307425 4.973546 4.663262 2.649063 0.000000 16 H 2.465923 4.298377 5.287796 4.548634 2.499030 17 H 5.923514 5.613998 4.040879 1.080418 2.453396 18 H 5.988475 4.945456 2.724879 1.080405 3.729124 19 H 5.536246 3.734409 1.080451 2.726612 4.943298 16 17 18 19 16 H 0.000000 17 H 4.733890 0.000000 18 H 5.531338 1.801536 0.000000 19 H 5.984656 3.752809 2.115352 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): 1.2677741 1.0463471 0.9030363 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 346.0701646207 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000203 0.000014 0.000085 Rot= 1.000000 -0.000057 0.000019 -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) = 0.478442094561E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.87D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 16 0.004953429 -0.002224223 -0.005868559 2 8 0.006497685 -0.000588818 -0.004654061 3 8 0.001756423 -0.001250579 0.000622824 4 6 -0.000532075 0.000517659 0.000482774 5 6 -0.005298692 0.001643841 0.003437817 6 6 -0.002120784 0.000855794 0.001572932 7 6 -0.001781092 0.000770329 0.001411910 8 6 -0.003845725 0.000787812 0.003528045 9 6 0.000000502 0.000339548 0.000557024 10 1 -0.000003221 -0.000091225 -0.000025426 11 1 0.000104132 0.000006902 -0.000025117 12 1 -0.000764170 0.000192642 0.000500328 13 6 0.000586971 -0.000743968 -0.000459897 14 6 0.000253113 -0.000111687 -0.000867457 15 1 -0.000461285 0.000064303 0.000387869 16 1 0.000132053 0.000026480 -0.000083134 17 1 0.000019811 -0.000033703 -0.000090610 18 1 0.000188245 -0.000045086 -0.000214331 19 1 0.000314681 -0.000116024 -0.000212929 ------------------------------------------------------------------- Cartesian Forces: Max 0.006497685 RMS 0.001972569 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733993 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44037 # 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 16 0 1.621609 -0.146186 -0.484383 2 8 0 0.908119 0.781423 -1.294190 3 8 0 1.866554 -1.535835 -0.606363 4 6 0 -0.462969 2.068453 0.591396 5 6 0 -1.140904 1.457081 -0.408574 6 6 0 -1.508492 0.026729 -0.340626 7 6 0 -0.857494 -0.783697 0.723879 8 6 0 0.101567 -0.078280 1.597603 9 6 0 0.175737 1.274465 1.623366 10 1 0 -2.921450 0.125796 -1.938711 11 1 0 -0.295884 3.142725 0.597868 12 1 0 -1.487764 2.007796 -1.283723 13 6 0 -2.439730 -0.465205 -1.173043 14 6 0 -1.160465 -2.071204 0.956333 15 1 0 0.647267 -0.694336 2.313650 16 1 0 0.775181 1.800509 2.366132 17 1 0 -0.700301 -2.658277 1.737948 18 1 0 -1.881072 -2.630859 0.377638 19 1 0 -2.782191 -1.489712 -1.152523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423135 0.000000 3 O 1.416335 2.600267 0.000000 4 C 3.226049 2.663037 4.455580 0.000000 5 C 3.194947 2.332236 4.247525 1.353998 0.000000 6 C 3.138168 2.705338 3.728693 2.475968 1.478392 7 C 2.830595 3.104769 3.123410 2.882353 2.526630 8 C 2.578721 3.122833 3.177595 2.437132 2.815283 9 C 2.924278 3.048214 3.965897 1.450284 2.428100 10 H 4.777911 3.938382 5.240339 4.027342 2.698885 11 H 3.957901 3.256572 5.292942 1.087208 2.137377 12 H 3.866107 2.691534 4.926214 2.137746 1.090635 13 C 4.131646 3.574472 4.473416 3.666095 2.442651 14 C 3.677131 4.181074 3.448402 4.213839 3.783140 15 H 3.013104 3.906714 3.274332 3.439736 3.903415 16 H 3.554081 3.801864 4.599784 2.180482 3.389443 17 H 4.079292 4.859260 3.653000 4.869587 4.662387 18 H 4.380120 4.713625 4.026417 4.913272 4.228147 19 H 4.652411 4.335495 4.680945 4.591359 3.454109 6 7 8 9 10 6 C 0.000000 7 C 1.487871 0.000000 8 C 2.521914 1.476755 0.000000 9 C 2.872409 2.472383 1.355022 0.000000 10 H 2.135449 3.489481 4.656802 4.858024 0.000000 11 H 3.472841 3.968385 3.395926 2.182766 4.735999 12 H 2.194194 3.495732 3.896117 3.428728 2.454870 13 C 1.342431 2.490627 3.779469 4.205594 1.080548 14 C 2.490894 1.342945 2.444525 3.663860 4.038460 15 H 3.494626 2.190813 1.090887 2.138928 5.611678 16 H 3.960808 3.469978 2.138747 1.089843 5.916200 17 H 3.490401 2.137076 2.705379 4.030761 5.118827 18 H 2.778038 2.140000 3.454683 4.586269 3.747934 19 H 2.140346 2.779172 4.227458 4.908724 1.802041 11 12 13 14 15 11 H 0.000000 12 H 2.499806 0.000000 13 C 4.555147 2.652211 0.000000 14 C 5.297269 4.665107 2.958039 0.000000 15 H 4.307723 4.980057 4.662518 2.646879 0.000000 16 H 2.464850 4.299458 5.291019 4.552408 2.498673 17 H 5.925788 5.614520 4.038446 1.080429 2.450394 18 H 5.991294 4.942867 2.721537 1.080452 3.727031 19 H 5.541215 3.731664 1.080424 2.723124 4.940461 16 17 18 19 16 H 0.000000 17 H 4.738400 0.000000 18 H 5.535956 1.801504 0.000000 19 H 5.988438 3.748951 2.110835 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): 1.2640419 1.0388533 0.8980920 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 345.5903658308 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000204 0.000015 0.000085 Rot= 1.000000 -0.000061 0.000024 -0.000072 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) = -0.665690344192E-03 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0000 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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 16 0.004672592 -0.002127243 -0.005574370 2 8 0.006024070 -0.000501534 -0.004355406 3 8 0.001693613 -0.001188070 0.000622181 4 6 -0.000545739 0.000478119 0.000507639 5 6 -0.004774092 0.001460849 0.003196632 6 6 -0.002095782 0.000795018 0.001548760 7 6 -0.001788861 0.000726354 0.001415870 8 6 -0.003528048 0.000773283 0.003167973 9 6 -0.000056993 0.000339532 0.000513719 10 1 0.000012667 -0.000087011 -0.000036631 11 1 0.000077334 0.000008980 -0.000016861 12 1 -0.000696451 0.000169459 0.000480123 13 6 0.000580627 -0.000664796 -0.000443203 14 6 0.000246009 -0.000100492 -0.000823260 15 1 -0.000433778 0.000068239 0.000357188 16 1 0.000112429 0.000021822 -0.000070246 17 1 0.000029090 -0.000035702 -0.000095512 18 1 0.000177218 -0.000037711 -0.000199700 19 1 0.000294096 -0.000099096 -0.000194895 ------------------------------------------------------------------- Cartesian Forces: Max 0.006024070 RMS 0.001841039 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683327 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74548 # 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 16 0 1.628159 -0.149140 -0.492275 2 8 0 0.925004 0.779985 -1.306343 3 8 0 1.871368 -1.539220 -0.604579 4 6 0 -0.465167 2.070312 0.593301 5 6 0 -1.158520 1.462345 -0.396567 6 6 0 -1.516232 0.029780 -0.334554 7 6 0 -0.864297 -0.780796 0.729232 8 6 0 0.088440 -0.075360 1.609245 9 6 0 0.175493 1.275666 1.625407 10 1 0 -2.920618 0.122068 -1.940739 11 1 0 -0.292607 3.143881 0.597399 12 1 0 -1.518787 2.016115 -1.264414 13 6 0 -2.437667 -0.467608 -1.174862 14 6 0 -1.159542 -2.071708 0.953332 15 1 0 0.628597 -0.691535 2.329405 16 1 0 0.780350 1.801907 2.363534 17 1 0 -0.698728 -2.660080 1.733594 18 1 0 -1.873874 -2.633070 0.368462 19 1 0 -2.769966 -1.495552 -1.161237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421410 0.000000 3 O 1.415658 2.601306 0.000000 4 C 3.238280 2.684430 4.463523 0.000000 5 C 3.220501 2.373685 4.269999 1.352849 0.000000 6 C 3.153424 2.732547 3.743062 2.475767 1.477852 7 C 2.846648 3.127491 3.136578 2.882117 2.526989 8 C 2.606255 3.151524 3.197301 2.437730 2.818285 9 C 2.936816 3.066370 3.971450 1.451602 2.429572 10 H 4.781524 3.952735 5.244839 4.030664 2.699222 11 H 3.964936 3.270292 5.297072 1.087356 2.136665 12 H 3.897152 2.738957 4.956707 2.136389 1.090693 13 C 4.135008 3.589057 4.476758 3.668542 2.442679 14 C 3.682028 4.193283 3.449210 4.215223 3.783089 15 H 3.042235 3.933432 3.297167 3.440664 3.906905 16 H 3.561041 3.812250 4.600342 2.181073 3.390085 17 H 4.083346 4.869473 3.650859 4.871491 4.662980 18 H 4.378928 4.720978 4.021213 4.914958 4.227225 19 H 4.647993 4.341881 4.674801 4.594115 3.454075 6 7 8 9 10 6 C 0.000000 7 C 1.487848 0.000000 8 C 2.522772 1.476405 0.000000 9 C 2.873258 2.472514 1.353924 0.000000 10 H 2.135567 3.488891 4.657874 4.861490 0.000000 11 H 3.473243 3.968286 3.395959 2.183150 4.741301 12 H 2.193211 3.496525 3.900687 3.430731 2.451521 13 C 1.342593 2.489810 3.779726 4.208220 1.080522 14 C 2.490408 1.343073 2.443990 3.665913 4.036049 15 H 3.495320 2.190263 1.090904 2.137942 5.611863 16 H 3.961616 3.470758 2.138182 1.089777 5.919949 17 H 3.490114 2.137257 2.704787 4.033121 5.116431 18 H 2.777213 2.140168 3.454287 4.588903 3.744178 19 H 2.140536 2.777828 4.226465 4.911290 1.801947 11 12 13 14 15 11 H 0.000000 12 H 2.498344 0.000000 13 C 4.559062 2.649762 0.000000 14 C 5.299116 4.664520 2.955664 0.000000 15 H 4.308001 4.985795 4.661760 2.644975 0.000000 16 H 2.464014 4.300457 5.294014 4.555957 2.498288 17 H 5.928055 5.614922 4.036082 1.080435 2.447847 18 H 5.993828 4.940374 2.718260 1.080495 3.725213 19 H 5.545670 3.729330 1.080406 2.719711 4.937738 16 17 18 19 16 H 0.000000 17 H 4.742765 0.000000 18 H 5.540238 1.801467 0.000000 19 H 5.991828 3.745157 2.106398 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): 1.2604100 1.0313058 0.8930712 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 345.1111475550 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000203 0.000017 0.000085 Rot= 1.000000 -0.000063 0.000028 -0.000074 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) = -0.172580210165E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.41D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-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 16 0.004382383 -0.002012468 -0.005242094 2 8 0.005576817 -0.000443848 -0.004060040 3 8 0.001612574 -0.001111673 0.000605688 4 6 -0.000574267 0.000437136 0.000523328 5 6 -0.004296928 0.001297261 0.002952384 6 6 -0.002029559 0.000729546 0.001492700 7 6 -0.001751364 0.000670201 0.001383000 8 6 -0.003208704 0.000741515 0.002827906 9 6 -0.000118228 0.000325220 0.000475126 10 1 0.000024779 -0.000079067 -0.000043105 11 1 0.000053830 0.000009999 -0.000009114 12 1 -0.000627831 0.000147519 0.000453238 13 6 0.000559733 -0.000570024 -0.000413609 14 6 0.000233344 -0.000081616 -0.000756065 15 1 -0.000400639 0.000069554 0.000323919 16 1 0.000093985 0.000017638 -0.000059653 17 1 0.000035796 -0.000034864 -0.000095794 18 1 0.000163665 -0.000030404 -0.000181470 19 1 0.000270613 -0.000081626 -0.000176344 ------------------------------------------------------------------- Cartesian Forces: Max 0.005576817 RMS 0.001708677 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004813789 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05059 # 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 16 0 1.634819 -0.152164 -0.500288 2 8 0 0.941952 0.778593 -1.318638 3 8 0 1.876318 -1.542645 -0.602715 4 6 0 -0.467662 2.072162 0.595478 5 6 0 -1.175723 1.467382 -0.384588 6 6 0 -1.524286 0.032822 -0.328237 7 6 0 -0.871439 -0.777877 0.734846 8 6 0 0.075528 -0.072382 1.620482 9 6 0 0.174954 1.276939 1.627450 10 1 0 -2.919235 0.118472 -1.943152 11 1 0 -0.290194 3.145070 0.597268 12 1 0 -1.549239 2.024178 -1.244933 13 6 0 -2.435556 -0.469809 -1.176700 14 6 0 -1.158613 -2.072179 0.950394 15 1 0 0.610048 -0.688519 2.344885 16 1 0 0.785022 1.803195 2.361174 17 1 0 -0.696759 -2.661960 1.728979 18 1 0 -1.866756 -2.635128 0.359482 19 1 0 -2.757884 -1.500979 -1.169811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419883 0.000000 3 O 1.415010 2.602640 0.000000 4 C 3.250962 2.706321 4.471772 0.000000 5 C 3.245838 2.414835 4.292179 1.351902 0.000000 6 C 3.169190 2.760326 3.757865 2.475603 1.477373 7 C 2.863286 3.150839 3.150256 2.881872 2.527233 8 C 2.633518 3.180138 3.216695 2.438187 2.820781 9 C 2.949714 3.084813 3.977227 1.452688 2.430822 10 H 4.784820 3.966679 5.249134 4.033826 2.699724 11 H 3.972663 3.284676 5.301736 1.087488 2.136081 12 H 3.928000 2.786207 4.986895 2.135234 1.090748 13 C 4.138403 3.603639 4.480256 3.670809 2.442811 14 C 3.687031 4.205685 3.450125 4.216509 3.782983 15 H 3.071293 3.960301 3.319837 3.441402 3.909848 16 H 3.568410 3.823017 4.601110 2.181569 3.390650 17 H 4.087171 4.879626 3.648340 4.873318 4.663479 18 H 4.377824 4.728469 4.016210 4.916477 4.226317 19 H 4.643641 4.348263 4.668957 4.596597 3.454124 6 7 8 9 10 6 C 0.000000 7 C 1.487813 0.000000 8 C 2.523485 1.476083 0.000000 9 C 2.874014 2.472640 1.352997 0.000000 10 H 2.135689 3.488350 4.658811 4.864694 0.000000 11 H 3.473562 3.968159 3.395985 2.183472 4.746144 12 H 2.192363 3.497207 3.904617 3.432462 2.448696 13 C 1.342736 2.489051 3.779910 4.210600 1.080495 14 C 2.489909 1.343186 2.443626 3.667888 4.033777 15 H 3.495897 2.189752 1.090915 2.137065 5.611981 16 H 3.962330 3.471417 2.137708 1.089715 5.923431 17 H 3.489812 2.137424 2.704462 4.035483 5.114172 18 H 2.776365 2.140312 3.454020 4.591361 3.740609 19 H 2.140691 2.776557 4.225499 4.913556 1.801864 11 12 13 14 15 11 H 0.000000 12 H 2.497058 0.000000 13 C 4.562553 2.647676 0.000000 14 C 5.300806 4.663925 2.953422 0.000000 15 H 4.308249 4.990796 4.661019 2.643346 0.000000 16 H 2.463348 4.301351 5.296718 4.559226 2.497903 17 H 5.930233 5.615227 4.033846 1.080438 2.445721 18 H 5.996064 4.938026 2.715142 1.080535 3.723663 19 H 5.549580 3.727358 1.080396 2.716469 4.935194 16 17 18 19 16 H 0.000000 17 H 4.746889 0.000000 18 H 5.544133 1.801426 0.000000 19 H 5.994798 3.741537 2.102175 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): 1.2568992 1.0236922 0.8879783 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 344.6327262390 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000202 0.000023 0.000087 Rot= 1.000000 -0.000065 0.000030 -0.000075 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) = -0.270303164439E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-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 16 0.004099019 -0.001887187 -0.004889903 2 8 0.005164425 -0.000408767 -0.003780617 3 8 0.001520170 -0.001029239 0.000576546 4 6 -0.000613306 0.000397155 0.000534977 5 6 -0.003866557 0.001151366 0.002712237 6 6 -0.001933837 0.000662701 0.001413634 7 6 -0.001679956 0.000607827 0.001322027 8 6 -0.002897438 0.000697607 0.002511285 9 6 -0.000181395 0.000303058 0.000443033 10 1 0.000032656 -0.000068713 -0.000045251 11 1 0.000032743 0.000010521 -0.000001453 12 1 -0.000561724 0.000127491 0.000422623 13 6 0.000524985 -0.000468725 -0.000374363 14 6 0.000214142 -0.000057819 -0.000672873 15 1 -0.000364638 0.000068700 0.000290092 16 1 0.000076514 0.000014075 -0.000050420 17 1 0.000039703 -0.000031782 -0.000092105 18 1 0.000148615 -0.000023643 -0.000161239 19 1 0.000245879 -0.000064625 -0.000158230 ------------------------------------------------------------------- Cartesian Forces: Max 0.005164425 RMS 0.001579605 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026400 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35570 # 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 16 0 1.641603 -0.155244 -0.508395 2 8 0 0.959045 0.777187 -1.331121 3 8 0 1.881380 -1.546093 -0.600802 4 6 0 -0.470548 2.074001 0.597939 5 6 0 -1.192582 1.472220 -0.372649 6 6 0 -1.532574 0.035839 -0.321745 7 6 0 -0.878829 -0.774974 0.740640 8 6 0 0.062866 -0.069377 1.631315 9 6 0 0.174065 1.278252 1.629526 10 1 0 -2.917432 0.115145 -1.945800 11 1 0 -0.288694 3.146294 0.597537 12 1 0 -1.579037 2.031969 -1.225391 13 6 0 -2.433451 -0.471751 -1.178513 14 6 0 -1.157709 -2.072588 0.947597 15 1 0 0.591800 -0.685342 2.359963 16 1 0 0.789145 1.804386 2.359055 17 1 0 -0.694477 -2.663819 1.724262 18 1 0 -1.859808 -2.637016 0.350848 19 1 0 -2.746045 -1.505930 -1.178213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418518 0.000000 3 O 1.414389 2.604170 0.000000 4 C 3.264152 2.728870 4.480360 0.000000 5 C 3.271036 2.455858 4.314107 1.351116 0.000000 6 C 3.185397 2.788656 3.772992 2.475444 1.476949 7 C 2.880405 3.174772 3.164309 2.881617 2.527397 8 C 2.660478 3.208712 3.235743 2.438537 2.822860 9 C 2.962985 3.103657 3.983241 1.453587 2.431883 10 H 4.787907 3.980352 5.253316 4.036702 2.700290 11 H 3.981116 3.299885 5.306952 1.087605 2.135602 12 H 3.958599 2.833287 5.016685 2.134256 1.090796 13 C 4.141896 3.618309 4.483942 3.672822 2.442989 14 C 3.692190 4.218343 3.451202 4.217659 3.782847 15 H 3.100092 3.987224 3.342161 3.441988 3.912321 16 H 3.576185 3.834241 4.602113 2.181983 3.391133 17 H 4.090841 4.889788 3.645583 4.875006 4.663900 18 H 4.376914 4.736215 4.011514 4.917802 4.225454 19 H 4.639447 4.354732 4.663483 4.598750 3.454209 6 7 8 9 10 6 C 0.000000 7 C 1.487771 0.000000 8 C 2.524072 1.475791 0.000000 9 C 2.874660 2.472740 1.352209 0.000000 10 H 2.135808 3.487861 4.659611 4.867559 0.000000 11 H 3.473794 3.968007 3.396002 2.183742 4.750441 12 H 2.191636 3.497785 3.907974 3.433949 2.446325 13 C 1.342862 2.488362 3.780031 4.212687 1.080469 14 C 2.489421 1.343282 2.443385 3.669711 4.031693 15 H 3.496373 2.189290 1.090923 2.136291 5.612048 16 H 3.962932 3.471960 2.137305 1.089657 5.926553 17 H 3.489514 2.137576 2.704319 4.037730 5.112096 18 H 2.775539 2.140434 3.453844 4.593580 3.737319 19 H 2.140817 2.775390 4.224584 4.915497 1.801790 11 12 13 14 15 11 H 0.000000 12 H 2.495951 0.000000 13 C 4.565587 2.645909 0.000000 14 C 5.302307 4.663345 2.951363 0.000000 15 H 4.308462 4.995105 4.660319 2.641971 0.000000 16 H 2.462804 4.302132 5.299086 4.562169 2.497537 17 H 5.932249 5.615454 4.031786 1.080438 2.443972 18 H 5.997993 4.935867 2.712266 1.080569 3.722359 19 H 5.552931 3.725703 1.080390 2.713481 4.932876 16 17 18 19 16 H 0.000000 17 H 4.750679 0.000000 18 H 5.547603 1.801383 0.000000 19 H 5.997335 3.738182 2.098285 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): 1.2535235 1.0159963 0.8828120 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 344.1548667615 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000204 0.000031 0.000092 Rot= 1.000000 -0.000067 0.000031 -0.000075 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) = -0.360048764168E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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 16 0.003831148 -0.001756594 -0.004532000 2 8 0.004788901 -0.000390324 -0.003522035 3 8 0.001421667 -0.000945769 0.000538014 4 6 -0.000658632 0.000360140 0.000545973 5 6 -0.003478717 0.001020812 0.002480196 6 6 -0.001818287 0.000596839 0.001319184 7 6 -0.001584766 0.000543839 0.001241051 8 6 -0.002599786 0.000645886 0.002218721 9 6 -0.000244630 0.000278102 0.000418395 10 1 0.000036458 -0.000057193 -0.000043895 11 1 0.000013524 0.000010958 0.000006332 12 1 -0.000499799 0.000109559 0.000390242 13 6 0.000478058 -0.000368245 -0.000328429 14 6 0.000187965 -0.000031708 -0.000580234 15 1 -0.000327615 0.000066096 0.000256928 16 1 0.000059939 0.000011238 -0.000041889 17 1 0.000040916 -0.000027205 -0.000085343 18 1 0.000132726 -0.000017648 -0.000140262 19 1 0.000220929 -0.000048785 -0.000140950 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788901 RMS 0.001456282 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005257648 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66082 # 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 16 0 1.648533 -0.158367 -0.516571 2 8 0 0.976356 0.775717 -1.343838 3 8 0 1.886535 -1.549553 -0.598869 4 6 0 -0.473915 2.075829 0.600712 5 6 0 -1.209142 1.476881 -0.360766 6 6 0 -1.541023 0.038813 -0.315146 7 6 0 -0.886381 -0.772115 0.746535 8 6 0 0.050492 -0.066373 1.641733 9 6 0 0.172773 1.279583 1.631671 10 1 0 -2.915362 0.112193 -1.948533 11 1 0 -0.288188 3.147562 0.598287 12 1 0 -1.608117 2.039475 -1.205886 13 6 0 -2.431415 -0.473391 -1.180256 14 6 0 -1.156873 -2.072909 0.945012 15 1 0 0.574017 -0.682054 2.374519 16 1 0 0.792650 1.805497 2.357206 17 1 0 -0.691987 -2.665569 1.719596 18 1 0 -1.853125 -2.638720 0.342693 19 1 0 -2.734543 -1.510362 -1.186414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417288 0.000000 3 O 1.413795 2.605818 0.000000 4 C 3.277917 2.752245 4.489334 0.000000 5 C 3.296152 2.496891 4.335806 1.350459 0.000000 6 C 3.201987 2.817522 3.788345 2.475268 1.476572 7 C 2.897916 3.199256 3.178614 2.881350 2.527503 8 C 2.687094 3.237279 3.254408 2.438802 2.824590 9 C 2.976662 3.123025 3.989524 1.454335 2.432780 10 H 4.790914 3.993919 5.257490 4.039205 2.700845 11 H 3.990359 3.316107 5.312767 1.087709 2.135208 12 H 3.988914 2.880211 5.046007 2.133432 1.090835 13 C 4.145564 3.633172 4.487853 3.674531 2.443169 14 C 3.697567 4.231333 3.452506 4.218650 3.782697 15 H 3.128456 4.014120 3.363970 3.442452 3.914388 16 H 3.584396 3.846027 4.603404 2.182324 3.391538 17 H 4.094453 4.900046 3.642739 4.876507 4.664252 18 H 4.376311 4.744337 4.007228 4.918920 4.224658 19 H 4.635509 4.361389 4.658445 4.600547 3.454296 6 7 8 9 10 6 C 0.000000 7 C 1.487725 0.000000 8 C 2.524551 1.475528 0.000000 9 C 2.875187 2.472799 1.351537 0.000000 10 H 2.135918 3.487428 4.660277 4.870034 0.000000 11 H 3.473942 3.967831 3.396007 2.183967 4.754134 12 H 2.191020 3.498269 3.910820 3.435220 2.444346 13 C 1.342970 2.487748 3.780099 4.214457 1.080445 14 C 2.488964 1.343363 2.443223 3.671330 4.029833 15 H 3.496761 2.188882 1.090925 2.135612 5.612073 16 H 3.963416 3.472390 2.136960 1.089603 5.929251 17 H 3.489229 2.137711 2.704286 4.039773 5.110238 18 H 2.774769 2.140536 3.453727 4.595522 3.734379 19 H 2.140921 2.774348 4.223735 4.917101 1.801723 11 12 13 14 15 11 H 0.000000 12 H 2.495017 0.000000 13 C 4.568144 2.644423 0.000000 14 C 5.303598 4.662798 2.949522 0.000000 15 H 4.308638 4.998773 4.659677 2.640823 0.000000 16 H 2.462346 4.302796 5.301091 4.564753 2.497201 17 H 5.934045 5.615620 4.029938 1.080438 2.442544 18 H 5.999618 4.933927 2.709695 1.080600 3.721273 19 H 5.555724 3.724320 1.080386 2.710808 4.930812 16 17 18 19 16 H 0.000000 17 H 4.754065 0.000000 18 H 5.550626 1.801339 0.000000 19 H 5.999438 3.735162 2.094817 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): 1.2502920 1.0082009 0.8775674 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 343.6770758501 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000210 0.000042 0.000101 Rot= 1.000000 -0.000068 0.000031 -0.000074 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) = -0.442243705805E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-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 16 0.003582579 -0.001624548 -0.004179263 2 8 0.004448493 -0.000383518 -0.003284655 3 8 0.001321121 -0.000864325 0.000493157 4 6 -0.000706316 0.000327461 0.000558116 5 6 -0.003128305 0.000903357 0.002258333 6 6 -0.001690656 0.000533675 0.001215784 7 6 -0.001474366 0.000481596 0.001147228 8 6 -0.002318847 0.000589795 0.001949787 9 6 -0.000306134 0.000253970 0.000401347 10 1 0.000036726 -0.000045545 -0.000040004 11 1 -0.000004076 0.000011560 0.000014291 12 1 -0.000442718 0.000093685 0.000357320 13 6 0.000421376 -0.000274039 -0.000278456 14 6 0.000155028 -0.000005517 -0.000483899 15 1 -0.000290789 0.000062114 0.000225172 16 1 0.000044300 0.000009180 -0.000033679 17 1 0.000039756 -0.000021862 -0.000076477 18 1 0.000116430 -0.000012484 -0.000119490 19 1 0.000196398 -0.000034557 -0.000124609 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448493 RMS 0.001340134 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005464757 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96593 # 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 16 0 1.655631 -0.161521 -0.524798 2 8 0 0.993954 0.774139 -1.356834 3 8 0 1.891763 -1.553016 -0.596945 4 6 0 -0.477844 2.077657 0.603834 5 6 0 -1.225425 1.481375 -0.348961 6 6 0 -1.549562 0.041730 -0.308503 7 6 0 -0.894017 -0.769321 0.752460 8 6 0 0.038451 -0.063396 1.651717 9 6 0 0.171021 1.280925 1.633929 10 1 0 -2.913184 0.109694 -1.951209 11 1 0 -0.288769 3.148894 0.599611 12 1 0 -1.636417 2.046685 -1.186516 13 6 0 -2.429515 -0.474702 -1.181884 14 6 0 -1.156158 -2.073120 0.942704 15 1 0 0.556856 -0.678710 2.388437 16 1 0 0.795457 1.806552 2.355678 17 1 0 -0.689407 -2.667139 1.715122 18 1 0 -1.846807 -2.640228 0.335134 19 1 0 -2.723475 -1.514249 -1.194369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416178 0.000000 3 O 1.413231 2.607517 0.000000 4 C 3.292332 2.776611 4.498745 0.000000 5 C 3.321221 2.538037 4.357280 1.349907 0.000000 6 C 3.218906 2.846910 3.803832 2.475063 1.476238 7 C 2.915735 3.224255 3.193061 2.881072 2.527566 8 C 2.713322 3.265858 3.272647 2.439001 2.826024 9 C 2.990789 3.143042 3.996120 1.454958 2.433535 10 H 4.793983 4.007554 5.261763 4.041287 2.701340 11 H 4.000479 3.333544 5.319250 1.087803 2.134885 12 H 4.018908 2.926983 5.074790 2.132746 1.090866 13 C 4.149489 3.648335 4.492033 3.675914 2.443323 14 C 3.703232 4.244730 3.454106 4.219466 3.782542 15 H 3.156221 4.040901 3.385099 3.442815 3.916100 16 H 3.593097 3.858500 4.605059 2.182602 3.391869 17 H 4.098117 4.910500 3.639967 4.877787 4.664538 18 H 4.376134 4.752955 4.003462 4.919828 4.223945 19 H 4.631930 4.368340 4.653907 4.601977 3.454365 6 7 8 9 10 6 C 0.000000 7 C 1.487678 0.000000 8 C 2.524935 1.475293 0.000000 9 C 2.875596 2.472813 1.350960 0.000000 10 H 2.136016 3.487051 4.660813 4.872095 0.000000 11 H 3.474009 3.967631 3.395998 2.184153 4.757202 12 H 2.190501 3.498667 3.913207 3.436296 2.442708 13 C 1.343061 2.487215 3.780121 4.215900 1.080424 14 C 2.488549 1.343429 2.443108 3.672712 4.028218 15 H 3.497073 2.188530 1.090923 2.135023 5.612066 16 H 3.963782 3.472715 2.136662 1.089553 5.931494 17 H 3.488968 2.137825 2.704306 4.041552 5.108617 18 H 2.774081 2.140623 3.453643 4.597167 3.731835 19 H 2.141006 2.773442 4.222963 4.918372 1.801662 11 12 13 14 15 11 H 0.000000 12 H 2.494247 0.000000 13 C 4.570226 2.643183 0.000000 14 C 5.304668 4.662298 2.947923 0.000000 15 H 4.308774 5.001851 4.659101 2.639875 0.000000 16 H 2.461950 4.303349 5.302726 4.566963 2.496904 17 H 5.935580 5.615734 4.028324 1.080437 2.441388 18 H 6.000947 4.932225 2.707470 1.080625 3.720377 19 H 5.557973 3.723172 1.080383 2.708487 4.929017 16 17 18 19 16 H 0.000000 17 H 4.756999 0.000000 18 H 5.553198 1.801296 0.000000 19 H 6.001120 3.732523 2.091831 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): 1.2472089 1.0002908 0.8722373 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 343.1987690372 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000220 0.000054 0.000114 Rot= 1.000000 -0.000068 0.000030 -0.000073 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) = -0.517380768503E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=1.44D-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=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-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 16 0.003354122 -0.001493983 -0.003839780 2 8 0.004139410 -0.000384232 -0.003066377 3 8 0.001221643 -0.000786679 0.000444692 4 6 -0.000752815 0.000299828 0.000571866 5 6 -0.002810564 0.000797247 0.002047644 6 6 -0.001557011 0.000474420 0.001108691 7 6 -0.001355746 0.000423358 0.001046612 8 6 -0.002056401 0.000531996 0.001703869 9 6 -0.000364217 0.000232898 0.000391330 10 1 0.000034198 -0.000034545 -0.000034500 11 1 -0.000020104 0.000012436 0.000022302 12 1 -0.000390625 0.000079742 0.000324601 13 6 0.000357812 -0.000189741 -0.000226778 14 6 0.000116203 0.000018995 -0.000388602 15 1 -0.000255000 0.000057093 0.000195305 16 1 0.000029703 0.000007898 -0.000025621 17 1 0.000036653 -0.000016376 -0.000066416 18 1 0.000100048 -0.000008131 -0.000099635 19 1 0.000172691 -0.000022223 -0.000109201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004139410 RMS 0.001231909 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616049 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27103 # 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 16 0 1.662919 -0.164693 -0.533057 2 8 0 1.011890 0.772416 -1.370141 3 8 0 1.897051 -1.556475 -0.595059 4 6 0 -0.482410 2.079497 0.607347 5 6 0 -1.241432 1.485707 -0.337266 6 6 0 -1.558129 0.044578 -0.301875 7 6 0 -0.901664 -0.766609 0.758349 8 6 0 0.026787 -0.060469 1.661243 9 6 0 0.168759 1.282280 1.636346 10 1 0 -2.911056 0.107690 -1.953704 11 1 0 -0.290535 3.150314 0.601607 12 1 0 -1.663868 2.053586 -1.167385 13 6 0 -2.427818 -0.475672 -1.183350 14 6 0 -1.155622 -2.073202 0.940725 15 1 0 0.540469 -0.675362 2.401605 16 1 0 0.797483 1.807577 2.354533 17 1 0 -0.686861 -2.668474 1.710959 18 1 0 -1.840965 -2.641528 0.328268 19 1 0 -2.712938 -1.517583 -1.202024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415175 0.000000 3 O 1.412699 2.609214 0.000000 4 C 3.307469 2.802115 4.508648 0.000000 5 C 3.346254 2.579356 4.378517 1.349442 0.000000 6 C 3.236107 2.876793 3.819371 2.474824 1.475942 7 C 2.933789 3.249731 3.207554 2.880780 2.527596 8 C 2.739114 3.294452 3.290413 2.439146 2.827203 9 C 3.005421 3.163825 4.003085 1.455478 2.434166 10 H 4.797257 4.021431 5.266237 4.042935 2.701748 11 H 4.011574 3.352387 5.326482 1.087887 2.134620 12 H 4.048536 2.973581 5.102964 2.132179 1.090888 13 C 4.153759 3.663906 4.496522 3.676968 2.443436 14 C 3.709261 4.258609 3.456074 4.220103 3.782388 15 H 3.183225 4.067476 3.405388 3.443093 3.917499 16 H 3.602361 3.871785 4.607167 2.182825 3.392131 17 H 4.101950 4.921246 3.637425 4.878831 4.664761 18 H 4.376505 4.762183 4.000329 4.920532 4.223321 19 H 4.628817 4.375694 4.649937 4.603049 3.454401 6 7 8 9 10 6 C 0.000000 7 C 1.487630 0.000000 8 C 2.525238 1.475084 0.000000 9 C 2.875892 2.472778 1.350463 0.000000 10 H 2.136102 3.486729 4.661227 4.873744 0.000000 11 H 3.474000 3.967409 3.395975 2.184304 4.759654 12 H 2.190069 3.498986 3.915186 3.437200 2.441369 13 C 1.343137 2.486762 3.780105 4.217024 1.080405 14 C 2.488184 1.343482 2.443017 3.673845 4.026855 15 H 3.497317 2.188233 1.090916 2.134514 5.612032 16 H 3.964035 3.472943 2.136403 1.089505 5.933277 17 H 3.488733 2.137920 2.704341 4.043033 5.107238 18 H 2.773489 2.140695 3.453576 4.598514 3.729703 19 H 2.141074 2.772677 4.222271 4.919325 1.801606 11 12 13 14 15 11 H 0.000000 12 H 2.493630 0.000000 13 C 4.571852 2.642162 0.000000 14 C 5.305516 4.661848 2.946571 0.000000 15 H 4.308869 5.004392 4.658594 2.639100 0.000000 16 H 2.461600 4.303797 5.303999 4.568798 2.496649 17 H 5.936837 5.615804 4.026951 1.080437 2.440457 18 H 6.001998 4.930764 2.705608 1.080645 3.719645 19 H 5.559711 3.722230 1.080380 2.706533 4.927487 16 17 18 19 16 H 0.000000 17 H 4.759464 0.000000 18 H 5.555329 1.801254 0.000000 19 H 6.002403 3.730282 2.089350 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): 1.2442750 0.9922548 0.8668142 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 342.7194112516 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000235 0.000067 0.000130 Rot= 1.000000 -0.000068 0.000029 -0.000072 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) = -0.585986324427E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.60D-08 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003144889 -0.001367174 -0.003519260 2 8 0.003856926 -0.000389121 -0.002864009 3 8 0.001125556 -0.000713738 0.000394900 4 6 -0.000794981 0.000277329 0.000586651 5 6 -0.002521557 0.000701162 0.001848610 6 6 -0.001422026 0.000419862 0.001002039 7 6 -0.001234436 0.000370482 0.000944127 8 6 -0.001813576 0.000474548 0.001480478 9 6 -0.000417335 0.000215945 0.000387239 10 1 0.000029661 -0.000024711 -0.000028165 11 1 -0.000034473 0.000013573 0.000030154 12 1 -0.000343425 0.000067609 0.000292558 13 6 0.000290399 -0.000117377 -0.000175431 14 6 0.000072936 0.000040583 -0.000297995 15 1 -0.000220884 0.000051356 0.000167649 16 1 0.000016280 0.000007332 -0.000017699 17 1 0.000032087 -0.000011212 -0.000055929 18 1 0.000083875 -0.000004535 -0.000081201 19 1 0.000150084 -0.000011913 -0.000094715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856926 RMS 0.001131882 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005687972 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57613 # 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 16 0 1.670418 -0.167872 -0.541338 2 8 0 1.030197 0.770520 -1.383775 3 8 0 1.902384 -1.559923 -0.593234 4 6 0 -0.487671 2.081365 0.611290 5 6 0 -1.257148 1.489879 -0.325719 6 6 0 -1.566664 0.047344 -0.295317 7 6 0 -0.909259 -0.763991 0.764145 8 6 0 0.015547 -0.057611 1.670287 9 6 0 0.165942 1.283656 1.638971 10 1 0 -2.909124 0.106196 -1.955913 11 1 0 -0.293575 3.151852 0.604368 12 1 0 -1.690392 2.060162 -1.148603 13 6 0 -2.426390 -0.476302 -1.184613 14 6 0 -1.155327 -2.073144 0.939119 15 1 0 0.524993 -0.672061 2.413919 16 1 0 0.798647 1.808605 2.353841 17 1 0 -0.684477 -2.669543 1.707205 18 1 0 -1.835708 -2.642605 0.322175 19 1 0 -2.703025 -1.520369 -1.209313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414271 0.000000 3 O 1.412200 2.610868 0.000000 4 C 3.323397 2.828873 4.519095 0.000000 5 C 3.371241 2.620860 4.399488 1.349050 0.000000 6 C 3.253544 2.907132 3.834887 2.474551 1.475679 7 C 2.952013 3.275634 3.222006 2.880478 2.527599 8 C 2.764425 3.323043 3.307662 2.439246 2.828165 9 C 3.020617 3.185473 4.010475 1.455911 2.434690 10 H 4.800869 4.035706 5.271002 4.044164 2.702062 11 H 4.023738 3.372806 5.334539 1.087963 2.134406 12 H 4.077739 3.019949 5.130448 2.131716 1.090900 13 C 4.158457 3.679976 4.501361 3.677711 2.443500 14 C 3.715731 4.273030 3.458483 4.220567 3.782237 15 H 3.209322 4.093746 3.424686 3.443300 3.918625 16 H 3.612272 3.886002 4.609823 2.183002 3.392332 17 H 4.106073 4.932373 3.635262 4.879640 4.664924 18 H 4.377543 4.772117 3.997938 4.921045 4.222786 19 H 4.626278 4.383555 4.646603 4.603790 3.454402 6 7 8 9 10 6 C 0.000000 7 C 1.487584 0.000000 8 C 2.525472 1.474900 0.000000 9 C 2.876084 2.472698 1.350036 0.000000 10 H 2.136175 3.486460 4.661530 4.875001 0.000000 11 H 3.473925 3.967168 3.395938 2.184425 4.761528 12 H 2.189713 3.499231 3.916802 3.437951 2.440295 13 C 1.343198 2.486385 3.780055 4.217851 1.080389 14 C 2.487871 1.343521 2.442934 3.674732 4.025735 15 H 3.497504 2.187986 1.090905 2.134079 5.611976 16 H 3.964186 3.473085 2.136177 1.089461 5.934622 17 H 3.488528 2.137994 2.704364 4.044212 5.106096 18 H 2.772996 2.140756 3.453512 4.599574 3.727977 19 H 2.141128 2.772047 4.221658 4.919985 1.801555 11 12 13 14 15 11 H 0.000000 12 H 2.493149 0.000000 13 C 4.573057 2.641333 0.000000 14 C 5.306153 4.661449 2.945462 0.000000 15 H 4.308926 5.006450 4.658156 2.638474 0.000000 16 H 2.461284 4.304151 5.304933 4.570276 2.496437 17 H 5.937818 5.615836 4.025814 1.080438 2.439712 18 H 6.002794 4.929536 2.704105 1.080659 3.719052 19 H 5.560983 3.721467 1.080376 2.704939 4.926210 16 17 18 19 16 H 0.000000 17 H 4.761470 0.000000 18 H 5.557046 1.801213 0.000000 19 H 6.003319 3.728434 2.087369 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): 1.2414880 0.9840876 0.8612918 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 342.2386284268 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000255 0.000080 0.000150 Rot= 1.000000 -0.000068 0.000027 -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) = -0.648597128293E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 16 0.002953149 -0.001245831 -0.003221386 2 8 0.003596118 -0.000395534 -0.002674147 3 8 0.001034524 -0.000645885 0.000345577 4 6 -0.000830109 0.000259496 0.000601196 5 6 -0.002258233 0.000614236 0.001661547 6 6 -0.001289259 0.000370454 0.000898942 7 6 -0.001114710 0.000323605 0.000843606 8 6 -0.001591176 0.000419069 0.001279275 9 6 -0.000464153 0.000203236 0.000387616 10 1 0.000023866 -0.000016320 -0.000021618 11 1 -0.000047034 0.000014861 0.000037580 12 1 -0.000300918 0.000057109 0.000261551 13 6 0.000222090 -0.000057659 -0.000126182 14 6 0.000027100 0.000058500 -0.000214681 15 1 -0.000188967 0.000045227 0.000142433 16 1 0.000004161 0.000007373 -0.000009997 17 1 0.000026534 -0.000006668 -0.000045620 18 1 0.000068221 -0.000001627 -0.000064517 19 1 0.000128796 -0.000003641 -0.000081174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003596118 RMS 0.001039983 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667197 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88122 # 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 16 0 1.678144 -0.171044 -0.549632 2 8 0 1.048885 0.768430 -1.397736 3 8 0 1.907754 -1.563352 -0.591496 4 6 0 -0.493666 2.083277 0.615697 5 6 0 -1.272540 1.493886 -0.314364 6 6 0 -1.575113 0.050022 -0.288876 7 6 0 -0.916747 -0.761475 0.769802 8 6 0 0.004770 -0.054840 1.678828 9 6 0 0.162535 1.285066 1.641849 10 1 0 -2.907519 0.105201 -1.957754 11 1 0 -0.297950 3.153533 0.607968 12 1 0 -1.715908 2.066398 -1.130286 13 6 0 -2.425290 -0.476606 -1.185635 14 6 0 -1.155335 -2.072939 0.937916 15 1 0 0.510549 -0.668858 2.425294 16 1 0 0.798879 1.809667 2.353673 17 1 0 -0.682376 -2.670328 1.703935 18 1 0 -1.831143 -2.643448 0.316911 19 1 0 -2.693828 -1.522625 -1.216168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413456 0.000000 3 O 1.411735 2.612449 0.000000 4 C 3.340167 2.856956 4.530126 0.000000 5 C 3.396157 2.662517 4.420156 1.348718 0.000000 6 C 3.271169 2.937864 3.850314 2.474249 1.475447 7 C 2.970349 3.301900 3.236347 2.880167 2.527580 8 C 2.789215 3.351596 3.324354 2.439309 2.828938 9 C 3.036432 3.208054 4.018346 1.456272 2.435121 10 H 4.804937 4.050509 5.276134 4.045012 2.702283 11 H 4.037053 3.394927 5.343487 1.088031 2.134233 12 H 4.106446 3.065996 5.157162 2.131342 1.090905 13 C 4.163656 3.696619 4.506583 3.678175 2.443518 14 C 3.722715 4.288034 3.461400 4.220872 3.782087 15 H 3.234391 4.119607 3.442865 3.443448 3.919514 16 H 3.622914 3.901249 4.613120 2.183138 3.392479 17 H 4.110601 4.943955 3.633617 4.880229 4.665030 18 H 4.379358 4.782833 3.996394 4.921387 4.222331 19 H 4.624411 4.392016 4.643968 4.604235 3.454367 6 7 8 9 10 6 C 0.000000 7 C 1.487539 0.000000 8 C 2.525645 1.474739 0.000000 9 C 2.876187 2.472578 1.349668 0.000000 10 H 2.136236 3.486239 4.661734 4.875905 0.000000 11 H 3.473796 3.966912 3.395885 2.184520 4.762888 12 H 2.189422 3.499409 3.918100 3.438570 2.439454 13 C 1.343247 2.486078 3.779977 4.218410 1.080376 14 C 2.487608 1.343549 2.442851 3.675391 4.024841 15 H 3.497640 2.187785 1.090890 2.133709 5.611903 16 H 3.964247 3.473153 2.135980 1.089419 5.935570 17 H 3.488349 2.138049 2.704363 4.045104 5.105173 18 H 2.772599 2.140807 3.453446 4.600373 3.726628 19 H 2.141171 2.771542 4.221117 4.920386 1.801508 11 12 13 14 15 11 H 0.000000 12 H 2.492788 0.000000 13 C 4.573892 2.640673 0.000000 14 C 5.306598 4.661096 2.944577 0.000000 15 H 4.308946 5.008082 4.657780 2.637974 0.000000 16 H 2.460995 4.304420 5.305564 4.571428 2.496267 17 H 5.938543 5.615833 4.024895 1.080440 2.439121 18 H 6.003365 4.928520 2.702935 1.080669 3.718576 19 H 5.561848 3.720859 1.080371 2.703679 4.925159 16 17 18 19 16 H 0.000000 17 H 4.763049 0.000000 18 H 5.558386 1.801174 0.000000 19 H 6.003910 3.726951 2.085857 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): 1.2388430 0.9757906 0.8556663 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 341.7562812113 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000279 0.000094 0.000171 Rot= 1.000000 -0.000067 0.000024 -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) = -0.705742241496E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.35D-08 Max=7.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-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 16 0.002776908 -0.001131256 -0.002948098 2 8 0.003352390 -0.000401439 -0.002493756 3 8 0.000949626 -0.000583119 0.000298023 4 6 -0.000856041 0.000245458 0.000613784 5 6 -0.002018266 0.000535901 0.001486809 6 6 -0.001161426 0.000326294 0.000801585 7 6 -0.000999785 0.000282806 0.000747917 8 6 -0.001389790 0.000366873 0.001099998 9 6 -0.000503565 0.000194161 0.000390833 10 1 0.000017464 -0.000009461 -0.000015297 11 1 -0.000057638 0.000016131 0.000044288 12 1 -0.000262870 0.000048131 0.000231891 13 6 0.000155592 -0.000010297 -0.000080483 14 6 -0.000019198 0.000072450 -0.000140324 15 1 -0.000159707 0.000039031 0.000119802 16 1 -0.000006551 0.000007873 -0.000002646 17 1 0.000020439 -0.000002891 -0.000035905 18 1 0.000053408 0.000000666 -0.000049774 19 1 0.000109011 0.000002689 -0.000068648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003352390 RMS 0.000955886 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005550596 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18631 # 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 16 0 1.686110 -0.174199 -0.557936 2 8 0 1.067938 0.766134 -1.412000 3 8 0 1.913154 -1.566756 -0.589863 4 6 0 -0.500409 2.085248 0.620590 5 6 0 -1.287573 1.497727 -0.303248 6 6 0 -1.583426 0.052603 -0.282593 7 6 0 -0.924081 -0.759066 0.775282 8 6 0 -0.005513 -0.052167 1.686855 9 6 0 0.158513 1.286523 1.645022 10 1 0 -2.906345 0.104673 -1.959167 11 1 0 -0.303690 3.155380 0.612460 12 1 0 -1.740336 2.072280 -1.112547 13 6 0 -2.424566 -0.476605 -1.186385 14 6 0 -1.155699 -2.072584 0.937132 15 1 0 0.497222 -0.665792 2.435672 16 1 0 0.798127 1.810797 2.354091 17 1 0 -0.680667 -2.670831 1.701201 18 1 0 -1.827361 -2.644049 0.312507 19 1 0 -2.685425 -1.524382 -1.222521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412724 0.000000 3 O 1.411305 2.613939 0.000000 4 C 3.357811 2.886381 4.541763 0.000000 5 C 3.420964 2.704254 4.440479 1.348438 0.000000 6 C 3.288939 2.968908 3.865593 2.473926 1.475242 7 C 2.988752 3.328450 3.250521 2.879852 2.527542 8 C 2.813462 3.380062 3.340465 2.439341 2.829551 9 C 3.052915 3.231601 4.026745 1.456571 2.435473 10 H 4.809559 4.065937 5.281688 4.045535 2.702423 11 H 4.051572 3.418816 5.353368 1.088093 2.134095 12 H 4.134585 3.111605 5.183027 2.131045 1.090904 13 C 4.169419 3.713877 4.512214 3.678400 2.443495 14 C 3.730278 4.303639 3.464886 4.221039 3.781938 15 H 3.258344 4.144962 3.459836 3.443546 3.920202 16 H 3.634367 3.917596 4.617143 2.183242 3.392581 17 H 4.115641 4.956043 3.632611 4.880624 4.665085 18 H 4.382043 4.794375 3.995783 4.921581 4.221946 19 H 4.623309 4.401148 4.642088 4.604431 3.454301 6 7 8 9 10 6 C 0.000000 7 C 1.487496 0.000000 8 C 2.525770 1.474598 0.000000 9 C 2.876215 2.472427 1.349350 0.000000 10 H 2.136287 3.486061 4.661856 4.876505 0.000000 11 H 3.473625 3.966647 3.395820 2.184592 4.763811 12 H 2.189187 3.499527 3.919125 3.439074 2.438815 13 C 1.343285 2.485835 3.779877 4.218742 1.080364 14 C 2.487388 1.343567 2.442765 3.675849 4.024146 15 H 3.497735 2.187623 1.090873 2.133397 5.611817 16 H 3.964233 3.473159 2.135808 1.089379 5.936174 17 H 3.488195 2.138088 2.704337 4.045742 5.104444 18 H 2.772288 2.140849 3.453377 4.600944 3.725611 19 H 2.141202 2.771147 4.220641 4.920567 1.801464 11 12 13 14 15 11 H 0.000000 12 H 2.492530 0.000000 13 C 4.574415 2.640159 0.000000 14 C 5.306877 4.660781 2.943891 0.000000 15 H 4.308934 5.009347 4.657459 2.637581 0.000000 16 H 2.460728 4.304620 5.305933 4.572292 2.496135 17 H 5.939040 5.615797 4.024172 1.080442 2.438657 18 H 6.003742 4.927688 2.702063 1.080674 3.718200 19 H 5.562373 3.720385 1.080366 2.702718 4.924306 16 17 18 19 16 H 0.000000 17 H 4.764250 0.000000 18 H 5.559397 1.801137 0.000000 19 H 6.004224 3.725795 2.084764 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): 1.2363334 0.9673719 0.8499375 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 341.2724917292 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000306 0.000106 0.000194 Rot= 1.000000 -0.000067 0.000021 -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) = -0.757928315824E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-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 16 0.002614249 -0.001024301 -0.002699892 2 8 0.003121830 -0.000405357 -0.002320524 3 8 0.000871468 -0.000525296 0.000253087 4 6 -0.000871327 0.000234099 0.000622662 5 6 -0.001799872 0.000465775 0.001324778 6 6 -0.001040551 0.000287288 0.000711419 7 6 -0.000892028 0.000247771 0.000659100 8 6 -0.001209803 0.000318997 0.000942310 9 6 -0.000534800 0.000187695 0.000395271 10 1 0.000011006 -0.000004080 -0.000009517 11 1 -0.000066141 0.000017196 0.000050005 12 1 -0.000229015 0.000040530 0.000203886 13 6 0.000093212 0.000025689 -0.000039477 14 6 -0.000063833 0.000082496 -0.000075806 15 1 -0.000133457 0.000033077 0.000099816 16 1 -0.000015789 0.000008659 0.000004189 17 1 0.000014203 0.000000088 -0.000027062 18 1 0.000039767 0.000002420 -0.000037033 19 1 0.000090881 0.000007255 -0.000057211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121830 RMS 0.000879090 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005347949 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49139 # 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 16 0 1.694326 -0.177328 -0.566250 2 8 0 1.087316 0.763628 -1.426525 3 8 0 1.918580 -1.570125 -0.588356 4 6 0 -0.507890 2.087288 0.625975 5 6 0 -1.302205 1.501398 -0.292417 6 6 0 -1.591563 0.055085 -0.276502 7 6 0 -0.931229 -0.756764 0.780561 8 6 0 -0.015289 -0.049601 1.694371 9 6 0 0.153870 1.288043 1.648522 10 1 0 -2.905678 0.104566 -1.960117 11 1 0 -0.310781 3.157406 0.617866 12 1 0 -1.763606 2.077797 -1.095491 13 6 0 -2.424253 -0.476331 -1.186841 14 6 0 -1.156463 -2.072084 0.936774 15 1 0 0.485055 -0.662895 2.445030 16 1 0 0.796359 1.812020 2.355148 17 1 0 -0.679442 -2.671061 1.699034 18 1 0 -1.824425 -2.644404 0.308971 19 1 0 -2.677877 -1.525679 -1.228316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412067 0.000000 3 O 1.410908 2.615327 0.000000 4 C 3.376335 2.917107 4.554012 0.000000 5 C 3.445620 2.745963 4.460413 1.348201 0.000000 6 C 3.306816 3.000163 3.880678 2.473592 1.475060 7 C 3.007189 3.355197 3.264491 2.879538 2.527488 8 C 2.837165 3.408383 3.355992 2.439348 2.830031 9 C 3.070103 3.256110 4.035709 1.456819 2.435758 10 H 4.814807 4.082044 5.287702 4.045793 2.702497 11 H 4.067313 3.444471 5.364193 1.088150 2.133986 12 H 4.162088 3.156640 5.207977 2.130812 1.090897 13 C 4.175790 3.731764 4.518270 3.678436 2.443440 14 C 3.738472 4.319837 3.468987 4.221091 3.781788 15 H 3.281146 4.169728 3.475556 3.443604 3.920724 16 H 3.646700 3.935078 4.621959 2.183318 3.392647 17 H 4.121284 4.968666 3.632345 4.880857 4.665096 18 H 4.385668 4.806753 3.996168 4.921653 4.221618 19 H 4.623044 4.410996 4.641007 4.604429 3.454211 6 7 8 9 10 6 C 0.000000 7 C 1.487454 0.000000 8 C 2.525854 1.474475 0.000000 9 C 2.876184 2.472252 1.349077 0.000000 10 H 2.136331 3.485922 4.661910 4.876857 0.000000 11 H 3.473426 3.966377 3.395743 2.184644 4.764380 12 H 2.188997 3.499594 3.919920 3.439482 2.438350 13 C 1.343314 2.485645 3.779760 4.218888 1.080355 14 C 2.487207 1.343577 2.442676 3.676140 4.023622 15 H 3.497796 2.187495 1.090854 2.133136 5.611719 16 H 3.964161 3.473117 2.135658 1.089342 5.936497 17 H 3.488062 2.138112 2.704288 4.046166 5.103882 18 H 2.772047 2.140884 3.453304 4.601325 3.724877 19 H 2.141225 2.770847 4.220223 4.920571 1.801423 11 12 13 14 15 11 H 0.000000 12 H 2.492358 0.000000 13 C 4.574688 2.639767 0.000000 14 C 5.307018 4.660498 2.943376 0.000000 15 H 4.308896 5.010306 4.657185 2.637277 0.000000 16 H 2.460482 4.304762 5.306089 4.572916 2.496036 17 H 5.939348 5.615731 4.023615 1.080445 2.438297 18 H 6.003960 4.927008 2.701442 1.080676 3.717906 19 H 5.562626 3.720024 1.080360 2.702013 4.923618 16 17 18 19 16 H 0.000000 17 H 4.765133 0.000000 18 H 5.560132 1.801103 0.000000 19 H 6.004313 3.724919 2.084030 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): 1.2339509 0.9588449 0.8441089 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 340.7876217855 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000336 0.000118 0.000218 Rot= 1.000000 -0.000065 0.000019 -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) = -0.805628002792E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-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 16 0.002463522 -0.000925518 -0.002476075 2 8 0.002901445 -0.000406311 -0.002153041 3 8 0.000800225 -0.000472112 0.000211215 4 6 -0.000875191 0.000224266 0.000626240 5 6 -0.001601656 0.000403546 0.001175841 6 6 -0.000928135 0.000253126 0.000629248 7 6 -0.000793061 0.000217939 0.000578461 8 6 -0.001051243 0.000276182 0.000805655 9 6 -0.000557447 0.000182625 0.000399468 10 1 0.000004920 -0.000000039 -0.000004464 11 1 -0.000072488 0.000017889 0.000054502 12 1 -0.000199061 0.000034169 0.000177820 13 6 0.000036799 0.000051727 -0.000003884 14 6 -0.000104890 0.000088988 -0.000021364 15 1 -0.000110490 0.000027631 0.000082480 16 1 -0.000023529 0.000009554 0.000010358 17 1 0.000008170 0.000002317 -0.000019245 18 1 0.000027570 0.000003722 -0.000026271 19 1 0.000074540 0.000010299 -0.000046943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901445 RMS 0.000808984 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081394 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79647 # 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 16 0 1.702797 -0.180422 -0.574579 2 8 0 1.106957 0.760916 -1.441255 3 8 0 1.924032 -1.573452 -0.586990 4 6 0 -0.516072 2.089401 0.631839 5 6 0 -1.316401 1.504898 -0.281909 6 6 0 -1.599493 0.057467 -0.270623 7 6 0 -0.938172 -0.754565 0.785624 8 6 0 -0.024566 -0.047145 1.701396 9 6 0 0.148611 1.289634 1.652372 10 1 0 -2.905567 0.104827 -1.960592 11 1 0 -0.319162 3.159611 0.624168 12 1 0 -1.785671 2.082949 -1.079203 13 6 0 -2.424372 -0.475817 -1.186994 14 6 0 -1.157656 -2.071444 0.936836 15 1 0 0.474042 -0.660187 2.453388 16 1 0 0.793566 1.813359 2.356880 17 1 0 -0.678772 -2.671038 1.697445 18 1 0 -1.822371 -2.644519 0.306282 19 1 0 -2.671223 -1.526561 -1.233514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411478 0.000000 3 O 1.410543 2.616611 0.000000 4 C 3.395721 2.949037 4.566853 0.000000 5 C 3.470088 2.787518 4.479924 1.348001 0.000000 6 C 3.324770 3.031516 3.895538 2.473256 1.474898 7 C 3.025641 3.382045 3.278240 2.879229 2.527421 8 C 2.860351 3.436505 3.370959 2.439336 2.830402 9 C 3.088020 3.281539 4.045259 1.457024 2.435989 10 H 4.820727 4.098843 5.294188 4.045852 2.702522 11 H 4.084255 3.471819 5.375939 1.088201 2.133901 12 H 4.188902 3.200961 5.231964 2.130631 1.090887 13 C 4.182801 3.750259 4.524757 3.678329 2.443360 14 C 3.747336 4.336595 3.473736 4.221053 3.781635 15 H 3.302816 4.193848 3.490046 3.443631 3.921113 16 H 3.659961 3.953692 4.627614 2.183373 3.392686 17 H 4.127606 4.981824 3.632895 4.880960 4.665068 18 H 4.390273 4.819942 3.997581 4.921626 4.221332 19 H 4.623671 4.421578 4.640750 4.604280 3.454104 6 7 8 9 10 6 C 0.000000 7 C 1.487414 0.000000 8 C 2.525906 1.474367 0.000000 9 C 2.876111 2.472063 1.348841 0.000000 10 H 2.136368 3.485814 4.661912 4.877015 0.000000 11 H 3.473211 3.966108 3.395658 2.184681 4.764681 12 H 2.188844 3.499617 3.920526 3.439811 2.438028 13 C 1.343336 2.485501 3.779633 4.218892 1.080347 14 C 2.487055 1.343581 2.442587 3.676299 4.023238 15 H 3.497829 2.187393 1.090835 2.132916 5.611615 16 H 3.964046 3.473038 2.135527 1.089306 5.936601 17 H 3.487945 2.138124 2.704222 4.046420 5.103458 18 H 2.771863 2.140912 3.453230 4.601553 3.724371 19 H 2.141240 2.770625 4.219853 4.920442 1.801384 11 12 13 14 15 11 H 0.000000 12 H 2.492253 0.000000 13 C 4.574773 2.639477 0.000000 14 C 5.307050 4.660236 2.943001 0.000000 15 H 4.308836 5.011017 4.656949 2.637046 0.000000 16 H 2.460254 4.304859 5.306081 4.573346 2.495964 17 H 5.939504 5.615638 4.023196 1.080448 2.438022 18 H 6.004050 4.926446 2.701028 1.080675 3.717680 19 H 5.562677 3.719754 1.080353 2.701519 4.923062 16 17 18 19 16 H 0.000000 17 H 4.765758 0.000000 18 H 5.560644 1.801071 0.000000 19 H 6.004228 3.724273 2.083592 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): 1.2316865 0.9502275 0.8381872 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 340.3022085254 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000366 0.000128 0.000242 Rot= 1.000000 -0.000064 0.000016 -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) = -0.849271999260E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-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 16 0.002323388 -0.000835116 -0.002275097 2 8 0.002689251 -0.000403767 -0.001990792 3 8 0.000735753 -0.000423254 0.000172551 4 6 -0.000867636 0.000214916 0.000623410 5 6 -0.001422380 0.000348882 0.001040221 6 6 -0.000825189 0.000223399 0.000555422 7 6 -0.000703912 0.000192621 0.000506753 8 6 -0.000913782 0.000238842 0.000689187 9 6 -0.000571468 0.000177845 0.000402212 10 1 -0.000000490 0.000002857 -0.000000232 11 1 -0.000076693 0.000018101 0.000057631 12 1 -0.000172697 0.000028885 0.000153941 13 6 -0.000012322 0.000069431 0.000025910 14 6 -0.000140815 0.000092431 0.000023222 15 1 -0.000090915 0.000022879 0.000067721 16 1 -0.000029788 0.000010402 0.000015724 17 1 0.000002599 0.000003898 -0.000012514 18 1 0.000017042 0.000004647 -0.000017393 19 1 0.000060054 0.000012102 -0.000037876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002689251 RMS 0.000744919 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780576 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10155 # 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 16 0 1.711528 -0.183474 -0.582933 2 8 0 1.126786 0.758006 -1.456125 3 8 0 1.929514 -1.576729 -0.585783 4 6 0 -0.524895 2.091586 0.638154 5 6 0 -1.330133 1.508230 -0.271756 6 6 0 -1.607197 0.059751 -0.264970 7 6 0 -0.944904 -0.752464 0.790474 8 6 0 -0.033374 -0.044795 1.707969 9 6 0 0.142757 1.291303 1.656582 10 1 0 -2.906026 0.105398 -1.960602 11 1 0 -0.328731 3.161987 0.631317 12 1 0 -1.806508 2.087739 -1.063744 13 6 0 -2.424926 -0.475098 -1.186843 14 6 0 -1.159290 -2.070677 0.937302 15 1 0 0.464120 -0.657671 2.460804 16 1 0 0.789766 1.814826 2.359303 17 1 0 -0.678699 -2.670787 1.696429 18 1 0 -1.821195 -2.644406 0.304397 19 1 0 -2.665476 -1.527076 -1.238094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410947 0.000000 3 O 1.410208 2.617796 0.000000 4 C 3.415925 2.982028 4.580249 0.000000 5 C 3.494338 2.828784 4.498987 1.347831 0.000000 6 C 3.342783 3.062854 3.910156 2.472926 1.474755 7 C 3.044113 3.408904 3.291773 2.878928 2.527344 8 C 2.883080 3.464384 3.385418 2.439308 2.830686 9 C 3.106676 3.307818 4.055405 1.457192 2.436175 10 H 4.827341 4.116305 5.301143 4.045771 2.702513 11 H 4.102337 3.500724 5.388546 1.088248 2.133836 12 H 4.214993 3.244436 5.254963 2.130493 1.090875 13 C 4.190466 3.769313 4.531668 3.678125 2.443266 14 C 3.756894 4.353859 3.479150 4.220946 3.781479 15 H 3.323436 4.217298 3.503390 3.443635 3.921397 16 H 3.674180 3.973404 4.634134 2.183411 3.392704 17 H 4.134659 4.995498 3.634313 4.880963 4.665008 18 H 4.395870 4.833884 4.000021 4.921525 4.221075 19 H 4.625221 4.432876 4.641326 4.604032 3.453988 6 7 8 9 10 6 C 0.000000 7 C 1.487376 0.000000 8 C 2.525933 1.474273 0.000000 9 C 2.876008 2.471868 1.348636 0.000000 10 H 2.136400 3.485734 4.661877 4.877035 0.000000 11 H 3.472992 3.965844 3.395566 2.184703 4.764791 12 H 2.188721 3.499605 3.920982 3.440075 2.437821 13 C 1.343352 2.485393 3.779500 4.218796 1.080340 14 C 2.486927 1.343580 2.442501 3.676357 4.022964 15 H 3.497842 2.187313 1.090815 2.132732 5.611505 16 H 3.963903 3.472935 2.135412 1.089272 5.936548 17 H 3.487842 2.138127 2.704147 4.046546 5.103143 18 H 2.771721 2.140935 3.453157 4.601664 3.724043 19 H 2.141248 2.770465 4.219527 4.920221 1.801348 11 12 13 14 15 11 H 0.000000 12 H 2.492200 0.000000 13 C 4.574727 2.639267 0.000000 14 C 5.306998 4.659990 2.942737 0.000000 15 H 4.308761 5.011533 4.656743 2.636874 0.000000 16 H 2.460044 4.304924 5.305954 4.573624 2.495914 17 H 5.939545 5.615521 4.022888 1.080451 2.437814 18 H 6.004042 4.925974 2.700775 1.080672 3.717509 19 H 5.562588 3.719558 1.080347 2.701193 4.922609 16 17 18 19 16 H 0.000000 17 H 4.766184 0.000000 18 H 5.560980 1.801041 0.000000 19 H 6.004021 3.723813 2.083389 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): 1.2295306 0.9415390 0.8321817 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 339.8168745285 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000396 0.000137 0.000266 Rot= 1.000000 -0.000062 0.000014 -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) = -0.889245284884E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-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 16 0.002192749 -0.000752986 -0.002094831 2 8 0.002484255 -0.000397578 -0.001834053 3 8 0.000677684 -0.000378441 0.000137022 4 6 -0.000849291 0.000205261 0.000613622 5 6 -0.001260894 0.000301352 0.000917916 6 6 -0.000732269 0.000197614 0.000489926 7 6 -0.000625047 0.000171113 0.000444207 8 6 -0.000796601 0.000207038 0.000591689 9 6 -0.000577235 0.000172495 0.000402639 10 1 -0.000005026 0.000004813 0.000003156 11 1 -0.000078850 0.000017799 0.000059335 12 1 -0.000149596 0.000024517 0.000132409 13 6 -0.000053411 0.000080452 0.000049920 14 6 -0.000170544 0.000093392 0.000058541 15 1 -0.000074714 0.000018925 0.000055439 16 1 -0.000034634 0.000011078 0.000020205 17 1 -0.000002326 0.000004945 -0.000006864 18 1 0.000008290 0.000005271 -0.000010261 19 1 0.000047459 0.000012942 -0.000030019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484255 RMS 0.000686262 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474134 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40663 # 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 16 0 1.720525 -0.186480 -0.591323 2 8 0 1.146718 0.754912 -1.471067 3 8 0 1.935032 -1.579949 -0.584750 4 6 0 -0.534280 2.093836 0.644875 5 6 0 -1.343384 1.511398 -0.261975 6 6 0 -1.614671 0.061943 -0.259542 7 6 0 -0.951437 -0.750451 0.795123 8 6 0 -0.041767 -0.042545 1.714147 9 6 0 0.136339 1.293050 1.661155 10 1 0 -2.907040 0.106222 -1.960175 11 1 0 -0.339347 3.164512 0.639229 12 1 0 -1.826116 2.092181 -1.049148 13 6 0 -2.425907 -0.474210 -1.186398 14 6 0 -1.161363 -2.069795 0.938148 15 1 0 0.455178 -0.655341 2.467380 16 1 0 0.784996 1.816424 2.362416 17 1 0 -0.679243 -2.670335 1.695968 18 1 0 -1.820861 -2.644083 0.303248 19 1 0 -2.660625 -1.527274 -1.242053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410469 0.000000 3 O 1.409898 2.618888 0.000000 4 C 3.436884 3.015905 4.594145 0.000000 5 C 3.518352 2.869631 4.517590 1.347687 0.000000 6 C 3.360852 3.094070 3.924532 2.472611 1.474626 7 C 3.062626 3.435694 3.305120 2.878639 2.527259 8 C 2.905440 3.491994 3.399452 2.439269 2.830901 9 C 3.126070 3.334857 4.066141 1.457331 2.436326 10 H 4.834645 4.134367 5.308543 4.045601 2.702485 11 H 4.121465 3.530992 5.401928 1.088291 2.133786 12 H 4.240350 3.286951 5.276973 2.130389 1.090862 13 C 4.198786 3.788856 4.538990 3.677862 2.443164 14 C 3.767153 4.371560 3.485230 4.220790 3.781319 15 H 3.343142 4.240095 3.515731 3.443621 3.921602 16 H 3.689364 3.994151 4.641521 2.183436 3.392708 17 H 4.142478 5.009647 3.636626 4.880895 4.664924 18 H 4.402441 4.848493 4.003455 4.921369 4.220839 19 H 4.627706 4.444850 4.642724 4.603724 3.453868 6 7 8 9 10 6 C 0.000000 7 C 1.487340 0.000000 8 C 2.525944 1.474190 0.000000 9 C 2.875889 2.471672 1.348459 0.000000 10 H 2.136430 3.485676 4.661820 4.876961 0.000000 11 H 3.472776 3.965588 3.395469 2.184715 4.764775 12 H 2.188620 3.499565 3.921321 3.440288 2.437705 13 C 1.343364 2.485316 3.779368 4.218634 1.080333 14 C 2.486817 1.343576 2.442420 3.676343 4.022775 15 H 3.497839 2.187249 1.090795 2.132577 5.611394 16 H 3.963744 3.472816 2.135312 1.089240 5.936389 17 H 3.487748 2.138122 2.704068 4.046579 5.102914 18 H 2.771610 2.140953 3.453087 4.601691 3.723848 19 H 2.141252 2.770355 4.219237 4.919945 1.801313 11 12 13 14 15 11 H 0.000000 12 H 2.492186 0.000000 13 C 4.574597 2.639119 0.000000 14 C 5.306885 4.659753 2.942561 0.000000 15 H 4.308675 5.011901 4.656561 2.636748 0.000000 16 H 2.459849 4.304964 5.305750 4.573790 2.495881 17 H 5.939500 5.615385 4.022666 1.080453 2.437660 18 H 6.003960 4.925566 2.700643 1.080668 3.717381 19 H 5.562410 3.719419 1.080340 2.700999 4.922235 16 17 18 19 16 H 0.000000 17 H 4.766461 0.000000 18 H 5.561186 1.801014 0.000000 19 H 6.003734 3.723498 2.083367 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): 1.2274731 0.9327987 0.8261030 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 339.3322339672 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000425 0.000144 0.000288 Rot= 1.000000 -0.000060 0.000012 -0.000054 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) = -0.925887636271E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-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 16 0.002070689 -0.000678778 -0.001932972 2 8 0.002286335 -0.000387947 -0.001683603 3 8 0.000625492 -0.000337385 0.000104462 4 6 -0.000821361 0.000194835 0.000596953 5 6 -0.001116022 0.000260401 0.000808603 6 6 -0.000649485 0.000175270 0.000432444 7 6 -0.000556418 0.000152748 0.000390662 8 6 -0.000698469 0.000180501 0.000511647 9 6 -0.000575426 0.000166069 0.000400273 10 1 -0.000008601 0.000006031 0.000005734 11 1 -0.000079132 0.000017024 0.000059655 12 1 -0.000129425 0.000020922 0.000113286 13 6 -0.000086246 0.000086303 0.000068454 14 6 -0.000193591 0.000092409 0.000085428 15 1 -0.000061713 0.000015771 0.000045478 16 1 -0.000038175 0.000011510 0.000023769 17 1 -0.000006488 0.000005576 -0.000002246 18 1 0.000001330 0.000005653 -0.000004705 19 1 0.000036704 0.000013087 -0.000023320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286335 RMS 0.000632444 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185421 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71172 # 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 16 0 1.729794 -0.189434 -0.599763 2 8 0 1.166667 0.751650 -1.486019 3 8 0 1.940594 -1.583104 -0.583907 4 6 0 -0.544136 2.096137 0.651946 5 6 0 -1.356148 1.514409 -0.252576 6 6 0 -1.621918 0.064048 -0.254330 7 6 0 -0.957797 -0.748516 0.799598 8 6 0 -0.049819 -0.040382 1.720001 9 6 0 0.129395 1.294872 1.666084 10 1 0 -2.908572 0.107246 -1.959353 11 1 0 -0.350843 3.167156 0.647796 12 1 0 -1.844522 2.096295 -1.035425 13 6 0 -2.427292 -0.473184 -1.185675 14 6 0 -1.163858 -2.068814 0.939344 15 1 0 0.447061 -0.653176 2.473251 16 1 0 0.779312 1.818151 2.366201 17 1 0 -0.680399 -2.669709 1.696031 18 1 0 -1.821300 -2.643575 0.302753 19 1 0 -2.656639 -1.527202 -1.245407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410036 0.000000 3 O 1.409611 2.619894 0.000000 4 C 3.458521 3.050473 4.608474 0.000000 5 C 3.542127 2.909945 4.535734 1.347565 0.000000 6 C 3.378987 3.125070 3.938683 2.472314 1.474511 7 C 3.081222 3.462353 3.318328 2.878361 2.527169 8 C 2.927550 3.519335 3.413171 2.439222 2.831065 9 C 3.146189 3.362555 4.077456 1.457446 2.436451 10 H 4.842617 4.152935 5.316347 4.045383 2.702446 11 H 4.141516 3.562397 5.415972 1.088330 2.133748 12 H 4.264984 3.328417 5.298014 2.130311 1.090850 13 C 4.207751 3.808800 4.546700 3.677572 2.443061 14 C 3.778113 4.389618 3.491966 4.220600 3.781155 15 H 3.362124 4.262298 3.527269 3.443595 3.921749 16 H 3.705504 4.015852 4.649759 2.183452 3.392704 17 H 4.151080 5.024220 3.639840 4.880775 4.664820 18 H 4.409944 4.863661 4.007819 4.921174 4.220615 19 H 4.631120 4.457435 4.644918 4.603390 3.453750 6 7 8 9 10 6 C 0.000000 7 C 1.487306 0.000000 8 C 2.525942 1.474117 0.000000 9 C 2.875764 2.471481 1.348305 0.000000 10 H 2.136457 3.485636 4.661749 4.876832 0.000000 11 H 3.472570 3.965340 3.395371 2.184718 4.764688 12 H 2.188536 3.499505 3.921571 3.440462 2.437655 13 C 1.343372 2.485263 3.779239 4.218436 1.080327 14 C 2.486720 1.343569 2.442344 3.676280 4.022649 15 H 3.497825 2.187197 1.090776 2.132444 5.611282 16 H 3.963580 3.472689 2.135223 1.089209 5.936168 17 H 3.487662 2.138112 2.703991 4.046549 5.102750 18 H 2.771519 2.140968 3.453021 4.601657 3.723748 19 H 2.141251 2.770282 4.218980 4.919641 1.801280 11 12 13 14 15 11 H 0.000000 12 H 2.492198 0.000000 13 C 4.574421 2.639018 0.000000 14 C 5.306729 4.659522 2.942449 0.000000 15 H 4.308582 5.012160 4.656398 2.636657 0.000000 16 H 2.459671 4.304988 5.305502 4.573874 2.495858 17 H 5.939394 5.615231 4.022510 1.080454 2.437548 18 H 6.003824 4.925203 2.700600 1.080662 3.717286 19 H 5.562186 3.719322 1.080334 2.700903 4.921919 16 17 18 19 16 H 0.000000 17 H 4.766631 0.000000 18 H 5.561295 1.800989 0.000000 19 H 6.003404 3.723292 2.083478 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): 1.2255040 0.9240238 0.8199619 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 338.8488179572 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000452 0.000150 0.000308 Rot= 1.000000 -0.000057 0.000010 -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) = -0.959497726990E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-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 16 0.001956413 -0.000611978 -0.001787231 2 8 0.002095988 -0.000375287 -0.001540508 3 8 0.000578583 -0.000299827 0.000074670 4 6 -0.000785372 0.000183468 0.000574036 5 6 -0.000986542 0.000225352 0.000711639 6 6 -0.000576548 0.000155890 0.000382495 7 6 -0.000497597 0.000136955 0.000345612 8 6 -0.000617739 0.000158694 0.000447255 9 6 -0.000567041 0.000158432 0.000395020 10 1 -0.000011208 0.000006694 0.000007567 11 1 -0.000077772 0.000015876 0.000058714 12 1 -0.000111858 0.000017961 0.000096530 13 6 -0.000111103 0.000088322 0.000082050 14 6 -0.000209945 0.000089949 0.000104873 15 1 -0.000051622 0.000013349 0.000037656 16 1 -0.000040546 0.000011665 0.000026439 17 1 -0.000009860 0.000005893 0.000001429 18 1 -0.000003922 0.000005840 -0.000000546 19 1 0.000027690 0.000012751 -0.000017699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095988 RMS 0.000582987 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003927583 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01682 # 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 16 0 1.739341 -0.192335 -0.608270 2 8 0 1.186548 0.748234 -1.500927 3 8 0 1.946212 -1.586190 -0.583271 4 6 0 -0.554363 2.098474 0.659304 5 6 0 -1.368427 1.517272 -0.243556 6 6 0 -1.628954 0.066075 -0.249314 7 6 0 -0.964019 -0.746647 0.803933 8 6 0 -0.057619 -0.038292 1.725617 9 6 0 0.121970 1.296761 1.671358 10 1 0 -2.910562 0.108425 -1.958186 11 1 0 -0.363036 3.169887 0.656893 12 1 0 -1.861764 2.100102 -1.022563 13 6 0 -2.429047 -0.472049 -1.184697 14 6 0 -1.166746 -2.067748 0.940855 15 1 0 0.439580 -0.651149 2.478576 16 1 0 0.772779 1.819996 2.370631 17 1 0 -0.682148 -2.668935 1.696581 18 1 0 -1.822420 -2.642912 0.302817 19 1 0 -2.653468 -1.526901 -1.248183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409641 0.000000 3 O 1.409344 2.620824 0.000000 4 C 3.480751 3.085534 4.623161 0.000000 5 C 3.565669 2.949627 4.553429 1.347460 0.000000 6 C 3.397209 3.155777 3.952634 2.472039 1.474409 7 C 3.099957 3.488838 3.331458 2.878098 2.527075 8 C 2.949546 3.546430 3.426703 2.439169 2.831190 9 C 3.167017 3.390812 4.089330 1.457540 2.436555 10 H 4.851219 4.171900 5.324506 4.045148 2.702404 11 H 4.162351 3.594691 5.430553 1.088365 2.133718 12 H 4.288923 3.368766 5.318121 2.130252 1.090837 13 C 4.217341 3.829050 4.554769 3.677277 2.442961 14 C 3.789762 4.407953 3.499338 4.220389 3.780988 15 H 3.380607 4.284003 3.538241 3.443559 3.921854 16 H 3.722576 4.038421 4.658819 2.183460 3.392695 17 H 4.160468 5.039160 3.643945 4.880621 4.664702 18 H 4.418319 4.879268 4.013029 4.920954 4.220399 19 H 4.635442 4.470553 4.647868 4.603052 3.453636 6 7 8 9 10 6 C 0.000000 7 C 1.487274 0.000000 8 C 2.525933 1.474052 0.000000 9 C 2.875639 2.471297 1.348169 0.000000 10 H 2.136482 3.485610 4.661675 4.876677 0.000000 11 H 3.472378 3.965103 3.395271 2.184714 4.764565 12 H 2.188466 3.499431 3.921755 3.440606 2.437652 13 C 1.343379 2.485228 3.779119 4.218225 1.080320 14 C 2.486632 1.343560 2.442275 3.676186 4.022569 15 H 3.497803 2.187153 1.090756 2.132329 5.611173 16 H 3.963417 3.472559 2.135144 1.089179 5.935919 17 H 3.487583 2.138098 2.703917 4.046478 5.102635 18 H 2.771442 2.140979 3.452959 4.601584 3.723713 19 H 2.141248 2.770237 4.218753 4.919333 1.801248 11 12 13 14 15 11 H 0.000000 12 H 2.492227 0.000000 13 C 4.574227 2.638950 0.000000 14 C 5.306544 4.659296 2.942386 0.000000 15 H 4.308485 5.012339 4.656250 2.636593 0.000000 16 H 2.459508 4.305002 5.305235 4.573901 2.495843 17 H 5.939245 5.615065 4.022404 1.080455 2.437468 18 H 6.003649 4.924872 2.700619 1.080655 3.717215 19 H 5.561943 3.719255 1.080328 2.700879 4.921648 16 17 18 19 16 H 0.000000 17 H 4.766725 0.000000 18 H 5.561336 1.800965 0.000000 19 H 6.003058 3.723168 2.083679 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): 1.2236130 0.9152295 0.8137691 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 338.3670344048 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000476 0.000154 0.000326 Rot= 1.000000 -0.000055 0.000010 -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) = -0.990339538083E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.66D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 16 0.001849188 -0.000551935 -0.001655530 2 8 0.001914090 -0.000360156 -0.001405881 3 8 0.000536353 -0.000265557 0.000047488 4 6 -0.000743110 0.000171244 0.000545915 5 6 -0.000871140 0.000195471 0.000626119 6 6 -0.000512826 0.000139027 0.000339440 7 6 -0.000447791 0.000123264 0.000308290 8 6 -0.000552483 0.000140915 0.000396548 9 6 -0.000553242 0.000149714 0.000387108 10 1 -0.000012910 0.000006954 0.000008750 11 1 -0.000075040 0.000014488 0.000056697 12 1 -0.000096582 0.000015516 0.000082010 13 6 -0.000128651 0.000087612 0.000091391 14 6 -0.000220039 0.000086390 0.000117965 15 1 -0.000044070 0.000011534 0.000031758 16 1 -0.000041914 0.000011559 0.000028297 17 1 -0.000012460 0.000005976 0.000004265 18 1 -0.000007634 0.000005866 0.000002413 19 1 0.000020262 0.000012117 -0.000013044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914090 RMS 0.000537502 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705129 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32192 # 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 16 0 1.749173 -0.195180 -0.616859 2 8 0 1.206285 0.744681 -1.515750 3 8 0 1.951896 -1.589201 -0.582858 4 6 0 -0.564862 2.100829 0.666883 5 6 0 -1.380226 1.519996 -0.234907 6 6 0 -1.635798 0.068032 -0.244472 7 6 0 -0.970147 -0.744833 0.808170 8 6 0 -0.065267 -0.036259 1.731086 9 6 0 0.114104 1.298706 1.676962 10 1 0 -2.912938 0.109718 -1.956732 11 1 0 -0.375734 3.172667 0.666387 12 1 0 -1.877891 2.103629 -1.010537 13 6 0 -2.431136 -0.470828 -1.183486 14 6 0 -1.169992 -2.066614 0.942647 15 1 0 0.432530 -0.649228 2.483531 16 1 0 0.765466 1.821945 2.375673 17 1 0 -0.684453 -2.668041 1.697577 18 1 0 -1.824113 -2.642124 0.303339 19 1 0 -2.651054 -1.526411 -1.250415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409280 0.000000 3 O 1.409095 2.621684 0.000000 4 C 3.503484 3.120895 4.638129 0.000000 5 C 3.588990 2.988597 4.570691 1.347371 0.000000 6 C 3.415549 3.186132 3.966418 2.471787 1.474316 7 C 3.118898 3.515126 3.344585 2.877848 2.526980 8 C 2.971581 3.573326 3.440191 2.439112 2.831286 9 C 3.188535 3.419534 4.101740 1.457619 2.436644 10 H 4.860401 4.191139 5.332960 4.044915 2.702365 11 H 4.183819 3.627620 5.445536 1.088397 2.133695 12 H 4.312202 3.407949 5.337337 2.130209 1.090825 13 C 4.227532 3.849506 4.563166 3.676991 2.442867 14 C 3.802085 4.426487 3.507317 4.220167 3.780821 15 H 3.398841 4.305337 3.548910 3.443517 3.921928 16 H 3.740550 4.061772 4.668666 2.183463 3.392682 17 H 4.170634 5.054407 3.648920 4.880446 4.664574 18 H 4.427490 4.895186 4.018984 4.920719 4.220188 19 H 4.640643 4.484120 4.651529 4.602727 3.453528 6 7 8 9 10 6 C 0.000000 7 C 1.487245 0.000000 8 C 2.525921 1.473994 0.000000 9 C 2.875521 2.471124 1.348049 0.000000 10 H 2.136506 3.485596 4.661603 4.876516 0.000000 11 H 3.472201 3.964875 3.395171 2.184704 4.764433 12 H 2.188405 3.499347 3.921891 3.440726 2.437681 13 C 1.343384 2.485209 3.779010 4.218016 1.080313 14 C 2.486552 1.343551 2.442212 3.676072 4.022522 15 H 3.497777 2.187116 1.090736 2.132228 5.611068 16 H 3.963261 3.472430 2.135072 1.089151 5.935665 17 H 3.487508 2.138082 2.703847 4.046382 5.102555 18 H 2.771373 2.140987 3.452902 4.601485 3.723721 19 H 2.141242 2.770214 4.218554 4.919037 1.801218 11 12 13 14 15 11 H 0.000000 12 H 2.492266 0.000000 13 C 4.574032 2.638905 0.000000 14 C 5.306340 4.659074 2.942356 0.000000 15 H 4.308385 5.012462 4.656116 2.636548 0.000000 16 H 2.459359 4.305009 5.304968 4.573889 2.495832 17 H 5.939068 5.614891 4.022334 1.080454 2.437413 18 H 6.003449 4.924564 2.700676 1.080648 3.717164 19 H 5.561703 3.719208 1.080323 2.700904 4.921411 16 17 18 19 16 H 0.000000 17 H 4.766766 0.000000 18 H 5.561331 1.800943 0.000000 19 H 6.002717 3.723103 2.083938 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): 1.2217894 0.9064283 0.8075342 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 337.8871596017 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000498 0.000156 0.000342 Rot= 1.000000 -0.000052 0.000010 -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) = -0.101864956621E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-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 16 0.001748274 -0.000498048 -0.001536155 2 8 0.001741697 -0.000343183 -0.001280631 3 8 0.000498240 -0.000234276 0.000022812 4 6 -0.000696387 0.000158407 0.000513892 5 6 -0.000768453 0.000170033 0.000550972 6 6 -0.000457438 0.000124263 0.000302534 7 6 -0.000405983 0.000111295 0.000277801 8 6 -0.000500596 0.000126395 0.000357467 9 6 -0.000535314 0.000140234 0.000377018 10 1 -0.000013820 0.000006938 0.000009386 11 1 -0.000071235 0.000012996 0.000053834 12 1 -0.000083293 0.000013491 0.000069513 13 6 -0.000139823 0.000085050 0.000097221 14 6 -0.000224601 0.000082025 0.000125807 15 1 -0.000038653 0.000010188 0.000027546 16 1 -0.000042459 0.000011231 0.000029452 17 1 -0.000014367 0.000005892 0.000006388 18 1 -0.000010012 0.000005762 0.000004365 19 1 0.000014223 0.000011305 -0.000009222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748274 RMS 0.000495689 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003517751 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62703 # 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 16 0 1.759294 -0.197964 -0.625546 2 8 0 1.225810 0.741006 -1.530456 3 8 0 1.957655 -1.592133 -0.582685 4 6 0 -0.575532 2.103183 0.674616 5 6 0 -1.391553 1.522590 -0.226618 6 6 0 -1.642473 0.069928 -0.239776 7 6 0 -0.976226 -0.743064 0.812353 8 6 0 -0.072866 -0.034269 1.736504 9 6 0 0.105838 1.300697 1.682881 10 1 0 -2.915621 0.111091 -1.955048 11 1 0 -0.388750 3.175461 0.676144 12 1 0 -1.892948 2.106897 -0.999318 13 6 0 -2.433518 -0.469543 -1.182066 14 6 0 -1.173558 -2.065430 0.944683 15 1 0 0.425694 -0.647379 2.488299 16 1 0 0.757441 1.823981 2.381291 17 1 0 -0.687276 -2.667050 1.698978 18 1 0 -1.826263 -2.641244 0.304216 19 1 0 -2.649339 -1.525762 -1.252138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408948 0.000000 3 O 1.408861 2.622480 0.000000 4 C 3.526629 3.156375 4.653300 0.000000 5 C 3.612103 3.026790 4.587535 1.347294 0.000000 6 C 3.434036 3.216092 3.980070 2.471559 1.474233 7 C 3.138114 3.541212 3.357783 2.877611 2.526885 8 C 2.993808 3.600089 3.453779 2.439053 2.831360 9 C 3.210723 3.448642 4.114667 1.457685 2.436720 10 H 4.870105 4.210525 5.341646 4.044698 2.702329 11 H 4.205768 3.660937 5.460788 1.088425 2.133676 12 H 4.334854 3.445927 5.355702 2.130177 1.090814 13 C 4.238295 3.870076 4.571856 3.676724 2.442779 14 C 3.815058 4.445150 3.515872 4.219941 3.780655 15 H 3.417088 4.326452 3.559551 3.443470 3.921980 16 H 3.759394 4.085826 4.679262 2.183463 3.392670 17 H 4.181567 5.069910 3.654736 4.880258 4.664441 18 H 4.437374 4.911291 4.025576 4.920478 4.219985 19 H 4.646688 4.498053 4.655853 4.602423 3.453429 6 7 8 9 10 6 C 0.000000 7 C 1.487217 0.000000 8 C 2.525907 1.473942 0.000000 9 C 2.875412 2.470960 1.347942 0.000000 10 H 2.136530 3.485591 4.661539 4.876362 0.000000 11 H 3.472041 3.964659 3.395072 2.184691 4.764306 12 H 2.188352 3.499258 3.921991 3.440827 2.437729 13 C 1.343388 2.485200 3.778914 4.217820 1.080306 14 C 2.486478 1.343541 2.442154 3.675949 4.022495 15 H 3.497747 2.187082 1.090715 2.132136 5.610971 16 H 3.963116 3.472303 2.135007 1.089123 5.935421 17 H 3.487437 2.138064 2.703783 4.046271 5.102499 18 H 2.771309 2.140993 3.452849 4.601372 3.723751 19 H 2.141234 2.770206 4.218382 4.918761 1.801188 11 12 13 14 15 11 H 0.000000 12 H 2.492310 0.000000 13 C 4.573847 2.638874 0.000000 14 C 5.306125 4.658859 2.942348 0.000000 15 H 4.308286 5.012544 4.655996 2.636518 0.000000 16 H 2.459224 4.305011 5.304714 4.573851 2.495822 17 H 5.938875 5.614714 4.022289 1.080453 2.437376 18 H 6.003234 4.924275 2.700755 1.080640 3.717125 19 H 5.561477 3.719174 1.080318 2.700961 4.921204 16 17 18 19 16 H 0.000000 17 H 4.766772 0.000000 18 H 5.561295 1.800921 0.000000 19 H 6.002394 3.723078 2.084224 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): 1.2200228 0.8976305 0.8012668 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 337.4093622634 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000516 0.000158 0.000357 Rot= 1.000000 -0.000050 0.000010 -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) = -0.104464350343E-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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-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 16 0.001652990 -0.000449651 -0.001427675 2 8 0.001579799 -0.000324965 -0.001165438 3 8 0.000463736 -0.000205790 0.000000592 4 6 -0.000646944 0.000145282 0.000479360 5 6 -0.000677099 0.000148323 0.000485011 6 6 -0.000409352 0.000111259 0.000271016 7 6 -0.000371032 0.000100741 0.000253119 8 6 -0.000459915 0.000114402 0.000328007 9 6 -0.000514544 0.000130386 0.000365374 10 1 -0.000014079 0.000006741 0.000009590 11 1 -0.000066646 0.000011515 0.000050357 12 1 -0.000071712 0.000011808 0.000058802 13 6 -0.000145716 0.000081302 0.000100291 14 6 -0.000224562 0.000077101 0.000129476 15 1 -0.000034962 0.000009171 0.000024758 16 1 -0.000042370 0.000010732 0.000030045 17 1 -0.000015669 0.000005688 0.000007917 18 1 -0.000011294 0.000005552 0.000005506 19 1 0.000009373 0.000010403 -0.000006108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652990 RMS 0.000457307 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003360789 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93214 # 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 16 0 1.769708 -0.200686 -0.634345 2 8 0 1.245062 0.737222 -1.545028 3 8 0 1.963500 -1.594978 -0.582765 4 6 0 -0.586279 2.105518 0.682441 5 6 0 -1.402411 1.525061 -0.218681 6 6 0 -1.649000 0.071767 -0.235198 7 6 0 -0.982303 -0.741332 0.816526 8 6 0 -0.080518 -0.032309 1.741965 9 6 0 0.097206 1.302722 1.689106 10 1 0 -2.918532 0.112518 -1.953187 11 1 0 -0.401902 3.178233 0.686034 12 1 0 -1.906972 2.109929 -0.988876 13 6 0 -2.436152 -0.468210 -1.180459 14 6 0 -1.177403 -2.064209 0.946931 15 1 0 0.418860 -0.645570 2.493061 16 1 0 0.748762 1.826086 2.387458 17 1 0 -0.690574 -2.665984 1.700745 18 1 0 -1.828752 -2.640302 0.305349 19 1 0 -2.648264 -1.524982 -1.253385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408641 0.000000 3 O 1.408640 2.623216 0.000000 4 C 3.550096 3.191812 4.668597 0.000000 5 C 3.635013 3.064148 4.603972 1.347228 0.000000 6 C 3.452697 3.245625 3.993620 2.471352 1.474158 7 C 3.157672 3.567103 3.371125 2.877390 2.526793 8 C 3.016378 3.626798 3.467610 2.438993 2.831419 9 C 3.233562 3.478073 4.128089 1.457740 2.436788 10 H 4.880270 4.229937 5.350499 4.044501 2.702298 11 H 4.228047 3.694410 5.476178 1.088451 2.133660 12 H 4.356903 3.482664 5.373250 2.130153 1.090804 13 C 4.249596 3.890671 4.580806 3.676480 2.442697 14 C 3.828657 4.463879 3.524971 4.219717 3.780495 15 H 3.435604 4.347515 3.570433 3.443419 3.922016 16 H 3.779078 4.110522 4.690575 2.183460 3.392657 17 H 4.193248 5.085622 3.661363 4.880067 4.664308 18 H 4.447883 4.927464 4.032694 4.920239 4.219790 19 H 4.653542 4.512274 4.660794 4.602145 3.453336 6 7 8 9 10 6 C 0.000000 7 C 1.487192 0.000000 8 C 2.525894 1.473895 0.000000 9 C 2.875314 2.470808 1.347845 0.000000 10 H 2.136552 3.485592 4.661485 4.876223 0.000000 11 H 3.471895 3.964453 3.394975 2.184675 4.764192 12 H 2.188305 3.499168 3.922066 3.440915 2.437785 13 C 1.343392 2.485201 3.778833 4.217642 1.080298 14 C 2.486409 1.343530 2.442101 3.675823 4.022481 15 H 3.497716 2.187052 1.090694 2.132052 5.610882 16 H 3.962982 3.472182 2.134946 1.089097 5.935196 17 H 3.487369 2.138045 2.703722 4.046153 5.102460 18 H 2.771250 2.140996 3.452798 4.601253 3.723792 19 H 2.141224 2.770210 4.218236 4.918513 1.801160 11 12 13 14 15 11 H 0.000000 12 H 2.492355 0.000000 13 C 4.573677 2.638851 0.000000 14 C 5.305909 4.658653 2.942354 0.000000 15 H 4.308186 5.012599 4.655889 2.636496 0.000000 16 H 2.459101 4.305011 5.304480 4.573798 2.495810 17 H 5.938674 5.614537 4.022262 1.080450 2.437351 18 H 6.003014 4.924006 2.700842 1.080632 3.717095 19 H 5.561270 3.719147 1.080313 2.701034 4.921024 16 17 18 19 16 H 0.000000 17 H 4.766755 0.000000 18 H 5.561239 1.800900 0.000000 19 H 6.002098 3.723080 2.084512 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): 1.2183022 0.8888456 0.7949759 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 336.9337453741 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000531 0.000158 0.000370 Rot= 1.000000 -0.000047 0.000012 -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) = -0.106852146776E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-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 16 0.001562665 -0.000406124 -0.001328938 2 8 0.001429222 -0.000306069 -0.001060636 3 8 0.000432407 -0.000179895 -0.000019207 4 6 -0.000596393 0.000132203 0.000443654 5 6 -0.000595712 0.000129701 0.000427059 6 6 -0.000367515 0.000099734 0.000244110 7 6 -0.000341765 0.000091356 0.000233255 8 6 -0.000428360 0.000104300 0.000306254 9 6 -0.000492131 0.000120526 0.000352853 10 1 -0.000013829 0.000006436 0.000009469 11 1 -0.000061556 0.000010135 0.000046498 12 1 -0.000061578 0.000010399 0.000049623 13 6 -0.000147446 0.000076852 0.000101298 14 6 -0.000220886 0.000071815 0.000129954 15 1 -0.000032605 0.000008373 0.000023121 16 1 -0.000041827 0.000010122 0.000030215 17 1 -0.000016481 0.000005401 0.000008970 18 1 -0.000011708 0.000005268 0.000006024 19 1 0.000005499 0.000009467 -0.000003575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562665 RMS 0.000422154 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003229874 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23725 # 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 16 0 1.780410 -0.203340 -0.643269 2 8 0 1.263993 0.733346 -1.559459 3 8 0 1.969437 -1.597732 -0.583112 4 6 0 -0.597014 2.107819 0.690300 5 6 0 -1.412796 1.527414 -0.211086 6 6 0 -1.655396 0.073556 -0.230714 7 6 0 -0.988420 -0.739630 0.820733 8 6 0 -0.088321 -0.030365 1.747559 9 6 0 0.088235 1.304768 1.695629 10 1 0 -2.921592 0.113977 -1.951198 11 1 0 -0.415021 3.180955 0.695938 12 1 0 -1.919984 2.112741 -0.979191 13 6 0 -2.438999 -0.466843 -1.178683 14 6 0 -1.181487 -2.062970 0.949359 15 1 0 0.411828 -0.643774 2.497990 16 1 0 0.739474 1.828242 2.394154 17 1 0 -0.694304 -2.664865 1.702844 18 1 0 -1.831466 -2.639330 0.306644 19 1 0 -2.647780 -1.524093 -1.254183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408357 0.000000 3 O 1.408432 2.623896 0.000000 4 C 3.573794 3.227063 4.683947 0.000000 5 C 3.657711 3.100621 4.620005 1.347170 0.000000 6 C 3.471546 3.274708 4.007095 2.471167 1.474091 7 C 3.177629 3.592817 3.384677 2.877182 2.526705 8 C 3.039430 3.653543 3.481815 2.438933 2.831466 9 C 3.257036 3.507780 4.141990 1.457787 2.436848 10 H 4.890827 4.249258 5.359457 4.044327 2.702269 11 H 4.250511 3.727827 5.491581 1.088473 2.133646 12 H 4.378354 3.518117 5.389998 2.130134 1.090794 13 C 4.261398 3.911214 4.589982 3.676261 2.442622 14 C 3.842853 4.482624 3.534577 4.219502 3.780343 15 H 3.454635 4.368699 3.581811 3.443365 3.922040 16 H 3.799580 4.135816 4.702576 2.183456 3.392645 17 H 4.205658 5.101508 3.668772 4.879879 4.664179 18 H 4.458927 4.943596 4.040230 4.920009 4.219608 19 H 4.661166 4.526719 4.666311 4.601896 3.453250 6 7 8 9 10 6 C 0.000000 7 C 1.487169 0.000000 8 C 2.525884 1.473853 0.000000 9 C 2.875227 2.470666 1.347757 0.000000 10 H 2.136574 3.485599 4.661444 4.876103 0.000000 11 H 3.471764 3.964259 3.394881 2.184657 4.764093 12 H 2.188263 3.499079 3.922123 3.440991 2.437841 13 C 1.343395 2.485208 3.778769 4.217486 1.080290 14 C 2.486344 1.343520 2.442051 3.675699 4.022474 15 H 3.497686 2.187024 1.090672 2.131973 5.610806 16 H 3.962860 3.472066 2.134889 1.089071 5.934997 17 H 3.487305 2.138026 2.703665 4.046036 5.102431 18 H 2.771192 2.140998 3.452751 4.601135 3.723832 19 H 2.141214 2.770223 4.218117 4.918295 1.801132 11 12 13 14 15 11 H 0.000000 12 H 2.492399 0.000000 13 C 4.573525 2.638831 0.000000 14 C 5.305699 4.658459 2.942367 0.000000 15 H 4.308088 5.012634 4.655797 2.636480 0.000000 16 H 2.458989 4.305010 5.304270 4.573735 2.495796 17 H 5.938474 5.614367 4.022246 1.080446 2.437334 18 H 6.002798 4.923757 2.700925 1.080624 3.717070 19 H 5.561085 3.719122 1.080309 2.701112 4.920871 16 17 18 19 16 H 0.000000 17 H 4.766723 0.000000 18 H 5.561172 1.800879 0.000000 19 H 6.001834 3.723095 2.084779 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): 1.2166167 0.8800828 0.7886710 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 336.4603933065 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000543 0.000157 0.000381 Rot= 1.000000 -0.000044 0.000013 -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) = -0.109047139724E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-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 16 0.001476667 -0.000366917 -0.001239040 2 8 0.001290530 -0.000286979 -0.000966212 3 8 0.000403894 -0.000156391 -0.000036589 4 6 -0.000546100 0.000119454 0.000407960 5 6 -0.000523002 0.000113644 0.000376024 6 6 -0.000330899 0.000089430 0.000221068 7 6 -0.000317086 0.000082940 0.000217262 8 6 -0.000404007 0.000095585 0.000290492 9 6 -0.000469114 0.000110962 0.000340051 10 1 -0.000013211 0.000006069 0.000009123 11 1 -0.000056219 0.000008909 0.000042465 12 1 -0.000052663 0.000009209 0.000041739 13 6 -0.000146066 0.000072056 0.000100844 14 6 -0.000214508 0.000066344 0.000128117 15 1 -0.000031245 0.000007712 0.000022366 16 1 -0.000040994 0.000009447 0.000030088 17 1 -0.000016915 0.000005061 0.000009659 18 1 -0.000011463 0.000004936 0.000006084 19 1 0.000002401 0.000008529 -0.000001501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476667 RMS 0.000390042 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003123907 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54236 # 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 16 0 1.791389 -0.205921 -0.652326 2 8 0 1.282560 0.729389 -1.573749 3 8 0 1.975472 -1.600386 -0.583734 4 6 0 -0.607655 2.110069 0.698141 5 6 0 -1.422696 1.529652 -0.203832 6 6 0 -1.661671 0.075296 -0.226303 7 6 0 -0.994610 -0.737956 0.825010 8 6 0 -0.096362 -0.028431 1.753369 9 6 0 0.078948 1.306824 1.702448 10 1 0 -2.924730 0.115450 -1.949123 11 1 0 -0.427957 3.183600 0.705752 12 1 0 -1.931986 2.115345 -0.970251 13 6 0 -2.442025 -0.465454 -1.176753 14 6 0 -1.185771 -2.061725 0.951943 15 1 0 0.404417 -0.641966 2.503243 16 1 0 0.729612 1.830436 2.401367 17 1 0 -0.698432 -2.663712 1.705245 18 1 0 -1.834301 -2.638355 0.308018 19 1 0 -2.647846 -1.523113 -1.254552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408095 0.000000 3 O 1.408235 2.624521 0.000000 4 C 3.597635 3.262004 4.699279 0.000000 5 C 3.680177 3.136160 4.635624 1.347119 0.000000 6 C 3.490587 3.303323 4.020507 2.471001 1.474030 7 C 3.198026 3.618376 3.398490 2.876991 2.526622 8 C 3.063082 3.680411 3.496511 2.438874 2.831505 9 C 3.281130 3.537737 4.156357 1.457827 2.436902 10 H 4.901707 4.268385 5.368460 4.044174 2.702242 11 H 4.273023 3.761003 5.506884 1.088493 2.133633 12 H 4.399190 3.552237 5.405949 2.130121 1.090785 13 C 4.273660 3.931639 4.599350 3.676066 2.442551 14 C 3.857612 4.501344 3.544657 4.219301 3.780204 15 H 3.474398 4.390172 3.593913 3.443310 3.922056 16 H 3.820885 4.161683 4.715246 2.183450 3.392633 17 H 4.218778 5.117545 3.676935 4.879701 4.664058 18 H 4.470416 4.959593 4.048082 4.919795 4.219442 19 H 4.669526 4.541337 4.672369 4.601674 3.453170 6 7 8 9 10 6 C 0.000000 7 C 1.487147 0.000000 8 C 2.525876 1.473814 0.000000 9 C 2.875151 2.470536 1.347676 0.000000 10 H 2.136595 3.485610 4.661417 4.876005 0.000000 11 H 3.471646 3.964078 3.394790 2.184638 4.764008 12 H 2.188225 3.498995 3.922167 3.441059 2.437891 13 C 1.343398 2.485221 3.778722 4.217354 1.080282 14 C 2.486283 1.343510 2.442004 3.675581 4.022468 15 H 3.497657 2.186998 1.090650 2.131897 5.610745 16 H 3.962752 3.471957 2.134835 1.089046 5.934825 17 H 3.487244 2.138007 2.703611 4.045922 5.102406 18 H 2.771137 2.140999 3.452705 4.601021 3.723863 19 H 2.141203 2.770241 4.218025 4.918109 1.801106 11 12 13 14 15 11 H 0.000000 12 H 2.492439 0.000000 13 C 4.573389 2.638809 0.000000 14 C 5.305500 4.658281 2.942380 0.000000 15 H 4.307990 5.012655 4.655724 2.636465 0.000000 16 H 2.458888 4.305007 5.304087 4.573669 2.495777 17 H 5.938282 5.614208 4.022234 1.080441 2.437320 18 H 6.002595 4.923533 2.700994 1.080616 3.717047 19 H 5.560921 3.719095 1.080304 2.701182 4.920747 16 17 18 19 16 H 0.000000 17 H 4.766682 0.000000 18 H 5.561102 1.800857 0.000000 19 H 6.001605 3.723114 2.085004 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): 1.2149559 0.8713518 0.7823620 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 335.9894148442 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000552 0.000156 0.000391 Rot= 1.000000 -0.000041 0.000016 -0.000032 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) = -0.111067062891E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-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 16 0.001394408 -0.000331530 -0.001157143 2 8 0.001163995 -0.000268123 -0.000881877 3 8 0.000377888 -0.000135075 -0.000051610 4 6 -0.000497171 0.000107249 0.000373226 5 6 -0.000457831 0.000099703 0.000330936 6 6 -0.000298585 0.000080170 0.000201239 7 6 -0.000295972 0.000075338 0.000204281 8 6 -0.000385140 0.000087868 0.000279176 9 6 -0.000446353 0.000101908 0.000327500 10 1 -0.000012348 0.000005675 0.000008641 11 1 -0.000050827 0.000007852 0.000038420 12 1 -0.000044769 0.000008190 0.000034947 13 6 -0.000142513 0.000067144 0.000099432 14 6 -0.000206272 0.000060845 0.000124705 15 1 -0.000030611 0.000007134 0.000022245 16 1 -0.000040009 0.000008750 0.000029767 17 1 -0.000017067 0.000004692 0.000010070 18 1 -0.000010741 0.000004594 0.000005841 19 1 -0.000000080 0.000007615 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394408 RMS 0.000360782 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003047226 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84746 # 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 16 0 1.802625 -0.208424 -0.661523 2 8 0 1.300734 0.725367 -1.587908 3 8 0 1.981606 -1.602933 -0.584637 4 6 0 -0.618130 2.112255 0.705921 5 6 0 -1.432090 1.531776 -0.196921 6 6 0 -1.667828 0.076989 -0.221947 7 6 0 -1.000900 -0.736307 0.829389 8 6 0 -0.104713 -0.026500 1.759466 9 6 0 0.069359 1.308881 1.709568 10 1 0 -2.927884 0.116922 -1.946995 11 1 0 -0.440576 3.186146 0.715383 12 1 0 -1.942964 2.117752 -0.962057 13 6 0 -2.445198 -0.464053 -1.174679 14 6 0 -1.190222 -2.060490 0.954658 15 1 0 0.396470 -0.640131 2.508959 16 1 0 0.719194 1.832654 2.409099 17 1 0 -0.702923 -2.662541 1.707926 18 1 0 -1.837161 -2.637400 0.309398 19 1 0 -2.648431 -1.522058 -1.254503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407852 0.000000 3 O 1.408049 2.625094 0.000000 4 C 3.621534 3.296536 4.714529 0.000000 5 C 3.702368 3.170720 4.650811 1.347075 0.000000 6 C 3.509805 3.331457 4.033863 2.470853 1.473976 7 C 3.218887 3.643808 3.412602 2.876815 2.526547 8 C 3.087430 3.707492 3.511793 2.438816 2.831537 9 C 3.305827 3.567929 4.171178 1.457860 2.436951 10 H 4.912841 4.287232 5.377454 4.044043 2.702215 11 H 4.295454 3.793776 5.521983 1.088511 2.133621 12 H 4.419372 3.584968 5.421087 2.130110 1.090776 13 C 4.286336 3.951896 4.608881 3.675894 2.442485 14 C 3.872896 4.520011 3.555176 4.219118 3.780081 15 H 3.495082 4.412096 3.606935 3.443252 3.922066 16 H 3.842986 4.188118 4.728572 2.183444 3.392623 17 H 4.232582 5.133720 3.685826 4.879537 4.663949 18 H 4.482260 4.975375 4.056156 4.919602 4.219297 19 H 4.678585 4.556092 4.678942 4.601479 3.453095 6 7 8 9 10 6 C 0.000000 7 C 1.487128 0.000000 8 C 2.525873 1.473778 0.000000 9 C 2.875087 2.470418 1.347602 0.000000 10 H 2.136615 3.485624 4.661407 4.875929 0.000000 11 H 3.471540 3.963912 3.394702 2.184619 4.763936 12 H 2.188191 3.498917 3.922202 3.441118 2.437928 13 C 1.343402 2.485238 3.778694 4.217247 1.080273 14 C 2.486226 1.343501 2.441959 3.675472 4.022459 15 H 3.497633 2.186973 1.090627 2.131824 5.610703 16 H 3.962656 3.471854 2.134783 1.089022 5.934684 17 H 3.487187 2.137988 2.703558 4.045814 5.102383 18 H 2.771084 2.140999 3.452662 4.600916 3.723879 19 H 2.141192 2.770264 4.217961 4.917957 1.801081 11 12 13 14 15 11 H 0.000000 12 H 2.492476 0.000000 13 C 4.573269 2.638781 0.000000 14 C 5.305319 4.658125 2.942389 0.000000 15 H 4.307894 5.012666 4.655671 2.636449 0.000000 16 H 2.458797 4.305004 5.303933 4.573602 2.495754 17 H 5.938106 5.614064 4.022224 1.080435 2.437306 18 H 6.002413 4.923339 2.701043 1.080609 3.717023 19 H 5.560778 3.719062 1.080300 2.701235 4.920656 16 17 18 19 16 H 0.000000 17 H 4.766638 0.000000 18 H 5.561032 1.800835 0.000000 19 H 6.001413 3.723129 2.085170 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): 1.2133096 0.8626634 0.7760598 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 335.5209747334 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000559 0.000153 0.000400 Rot= 1.000000 -0.000038 0.000019 -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) = -0.112928601840E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-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 16 0.001315341 -0.000299502 -0.001082476 2 8 0.001049583 -0.000249834 -0.000807087 3 8 0.000354143 -0.000115788 -0.000064347 4 6 -0.000450435 0.000095724 0.000340175 5 6 -0.000399211 0.000087530 0.000290972 6 6 -0.000269812 0.000071808 0.000184041 7 6 -0.000277596 0.000068420 0.000193595 8 6 -0.000370330 0.000080900 0.000271048 9 6 -0.000424425 0.000093485 0.000315510 10 1 -0.000011339 0.000005267 0.000008092 11 1 -0.000045555 0.000006962 0.000034503 12 1 -0.000037723 0.000007297 0.000029079 13 6 -0.000137541 0.000062285 0.000097439 14 6 -0.000196843 0.000055448 0.000120290 15 1 -0.000030473 0.000006620 0.000022521 16 1 -0.000038984 0.000008057 0.000029326 17 1 -0.000017021 0.000004313 0.000010274 18 1 -0.000009690 0.000004270 0.000005425 19 1 -0.000002090 0.000006738 0.000001619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315341 RMS 0.000334167 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003005494 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15257 # 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 16 0 1.814089 -0.210842 -0.670862 2 8 0 1.318494 0.721294 -1.601950 3 8 0 1.987839 -1.605362 -0.585823 4 6 0 -0.628376 2.114365 0.713604 5 6 0 -1.440952 1.533785 -0.190361 6 6 0 -1.673864 0.078632 -0.217636 7 6 0 -1.007307 -0.734685 0.833894 8 6 0 -0.113436 -0.024569 1.765910 9 6 0 0.059478 1.310930 1.716992 10 1 0 -2.931002 0.118382 -1.944840 11 1 0 -0.452765 3.188575 0.724758 12 1 0 -1.952887 2.119966 -0.954618 13 6 0 -2.448491 -0.462649 -1.172469 14 6 0 -1.194805 -2.059276 0.957485 15 1 0 0.387855 -0.638255 2.515253 16 1 0 0.708230 1.834884 2.417356 17 1 0 -0.707749 -2.661367 1.710867 18 1 0 -1.839963 -2.636487 0.310724 19 1 0 -2.649515 -1.520938 -1.254040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407628 0.000000 3 O 1.407873 2.625617 0.000000 4 C 3.645404 3.330576 4.729636 0.000000 5 C 3.724231 3.204258 4.665537 1.347037 0.000000 6 C 3.529168 3.359099 4.047156 2.470722 1.473927 7 C 3.240213 3.669137 3.427036 2.876656 2.526480 8 C 3.112540 3.734865 3.527735 2.438760 2.831565 9 C 3.331110 3.598356 4.186441 1.457889 2.436996 10 H 4.924154 4.305728 5.386392 4.043930 2.702187 11 H 4.317687 3.826017 5.536786 1.088527 2.133609 12 H 4.438839 3.616249 5.435384 2.130101 1.090768 13 C 4.299373 3.971946 4.618547 3.675745 2.442421 14 C 3.888659 4.538607 3.566099 4.218958 3.779977 15 H 3.516838 4.434616 3.621038 3.443193 3.922070 16 H 3.865877 4.215131 4.742549 2.183437 3.392615 17 H 4.247043 5.150031 3.695420 4.879391 4.663856 18 H 4.494370 4.990879 4.064368 4.919437 4.219178 19 H 4.688305 4.570967 4.686010 4.601311 3.453023 6 7 8 9 10 6 C 0.000000 7 C 1.487111 0.000000 8 C 2.525875 1.473745 0.000000 9 C 2.875034 2.470310 1.347534 0.000000 10 H 2.136635 3.485640 4.661414 4.875876 0.000000 11 H 3.471446 3.963761 3.394619 2.184600 4.763875 12 H 2.188159 3.498847 3.922230 3.441171 2.437947 13 C 1.343406 2.485258 3.778687 4.217165 1.080264 14 C 2.486173 1.343493 2.441915 3.675373 4.022445 15 H 3.497613 2.186949 1.090604 2.131753 5.610681 16 H 3.962572 3.471758 2.134732 1.088998 5.934573 17 H 3.487133 2.137971 2.703506 4.045716 5.102358 18 H 2.771033 2.140998 3.452619 4.600822 3.723874 19 H 2.141180 2.770291 4.217928 4.917840 1.801057 11 12 13 14 15 11 H 0.000000 12 H 2.492508 0.000000 13 C 4.573164 2.638746 0.000000 14 C 5.305161 4.657992 2.942389 0.000000 15 H 4.307800 5.012670 4.655641 2.636429 0.000000 16 H 2.458715 4.305001 5.303810 4.573539 2.495724 17 H 5.937950 5.613940 4.022210 1.080427 2.437287 18 H 6.002257 4.923178 2.701063 1.080601 3.716995 19 H 5.560653 3.719021 1.080296 2.701265 4.920602 16 17 18 19 16 H 0.000000 17 H 4.766592 0.000000 18 H 5.560966 1.800813 0.000000 19 H 6.001262 3.723132 2.085261 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): 1.2116689 0.8540295 0.7697759 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 335.0553073263 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000564 0.000150 0.000408 Rot= 1.000000 -0.000035 0.000023 -0.000026 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) = -0.114647309159E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.12D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.38D-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 16 0.001238950 -0.000270411 -0.001014259 2 8 0.000946995 -0.000232396 -0.000741113 3 8 0.000332453 -0.000098367 -0.000074929 4 6 -0.000406447 0.000084952 0.000309285 5 6 -0.000346334 0.000076851 0.000255464 6 6 -0.000243942 0.000064243 0.000168996 7 6 -0.000261274 0.000062096 0.000184628 8 6 -0.000358383 0.000074505 0.000265042 9 6 -0.000403718 0.000085751 0.000304244 10 1 -0.000010258 0.000004859 0.000007528 11 1 -0.000040511 0.000006207 0.000030806 12 1 -0.000031387 0.000006487 0.000024010 13 6 -0.000131736 0.000057567 0.000095126 14 6 -0.000186755 0.000050255 0.000115299 15 1 -0.000030664 0.000006168 0.000022998 16 1 -0.000037992 0.000007385 0.000028804 17 1 -0.000016843 0.000003939 0.000010327 18 1 -0.000008413 0.000003992 0.000004934 19 1 -0.000003740 0.000005916 0.000002810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238950 RMS 0.000309971 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003009706 at pt 95 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45768 # 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 16 0 1.825742 -0.213169 -0.680338 2 8 0 1.335832 0.717184 -1.615896 3 8 0 1.994171 -1.607663 -0.587289 4 6 0 -0.638337 2.116391 0.721162 5 6 0 -1.449250 1.535676 -0.184159 6 6 0 -1.679770 0.080224 -0.213363 7 6 0 -1.013839 -0.733091 0.838543 8 6 0 -0.122575 -0.022638 1.772748 9 6 0 0.049313 1.312962 1.724731 10 1 0 -2.934039 0.119819 -1.942679 11 1 0 -0.464430 3.190875 0.733819 12 1 0 -1.961719 2.121989 -0.947948 13 6 0 -2.451883 -0.461249 -1.170128 14 6 0 -1.199492 -2.058095 0.960408 15 1 0 0.378471 -0.636331 2.522216 16 1 0 0.696722 1.837118 2.426152 17 1 0 -0.712885 -2.660203 1.714056 18 1 0 -1.842636 -2.635633 0.311947 19 1 0 -2.651083 -1.519764 -1.253166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407422 0.000000 3 O 1.407707 2.626092 0.000000 4 C 3.669160 3.364069 4.744546 0.000000 5 C 3.745695 3.236740 4.679770 1.347003 0.000000 6 C 3.548628 3.386248 4.060373 2.470606 1.473883 7 C 3.261984 3.694391 3.441801 2.876513 2.526422 8 C 3.138451 3.762605 3.544388 2.438706 2.831589 9 C 3.356953 3.629032 4.202137 1.457913 2.437038 10 H 4.935575 4.323822 5.395232 4.043834 2.702155 11 H 4.339614 3.857623 5.551217 1.088541 2.133598 12 H 4.457515 3.646022 5.448802 2.130094 1.090762 13 C 4.312715 3.991766 4.628321 3.675615 2.442358 14 C 3.904848 4.557124 3.577392 4.218823 3.779894 15 H 3.539776 4.457860 3.636343 3.443134 3.922072 16 H 3.889556 4.242743 4.757175 2.183430 3.392608 17 H 4.262127 5.166485 3.705695 4.879266 4.663781 18 H 4.506657 5.006059 4.072645 4.919301 4.219087 19 H 4.698647 4.585957 4.693560 4.601167 3.452954 6 7 8 9 10 6 C 0.000000 7 C 1.487095 0.000000 8 C 2.525881 1.473715 0.000000 9 C 2.874992 2.470214 1.347471 0.000000 10 H 2.136655 3.485659 4.661440 4.875846 0.000000 11 H 3.471362 3.963626 3.394541 2.184581 4.763821 12 H 2.188130 3.498787 3.922253 3.441219 2.437946 13 C 1.343410 2.485282 3.778700 4.217109 1.080255 14 C 2.486124 1.343485 2.441871 3.675286 4.022422 15 H 3.497599 2.186926 1.090581 2.131682 5.610684 16 H 3.962502 3.471670 2.134683 1.088976 5.934494 17 H 3.487083 2.137955 2.703453 4.045627 5.102328 18 H 2.770985 2.140998 3.452578 4.600743 3.723844 19 H 2.141169 2.770319 4.217926 4.917758 1.801035 11 12 13 14 15 11 H 0.000000 12 H 2.492535 0.000000 13 C 4.573072 2.638700 0.000000 14 C 5.305030 4.657887 2.942377 0.000000 15 H 4.307708 5.012670 4.655637 2.636404 0.000000 16 H 2.458643 4.304998 5.303718 4.573479 2.495688 17 H 5.937820 5.613840 4.022191 1.080419 2.437261 18 H 6.002135 4.923056 2.701051 1.080595 3.716963 19 H 5.560547 3.718971 1.080292 2.701264 4.920586 16 17 18 19 16 H 0.000000 17 H 4.766546 0.000000 18 H 5.560908 1.800791 0.000000 19 H 6.001153 3.723119 2.085265 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): 1.2100264 0.8454632 0.7635224 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 334.5927150697 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000567 0.000146 0.000417 Rot= 1.000000 -0.000032 0.000026 -0.000023 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) = -0.116237476091E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-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 16 0.001164760 -0.000243877 -0.000951681 2 8 0.000855683 -0.000215996 -0.000683113 3 8 0.000312651 -0.000082694 -0.000083514 4 6 -0.000365517 0.000074937 0.000280819 5 6 -0.000298553 0.000067442 0.000223878 6 6 -0.000220497 0.000057402 0.000155722 7 6 -0.000246467 0.000056295 0.000176895 8 6 -0.000348347 0.000068572 0.000260307 9 6 -0.000384404 0.000078723 0.000293711 10 1 -0.000009169 0.000004451 0.000006990 11 1 -0.000035775 0.000005555 0.000027390 12 1 -0.000025653 0.000005723 0.000019651 13 6 -0.000125521 0.000053063 0.000092664 14 6 -0.000176377 0.000045348 0.000110037 15 1 -0.000031060 0.000005784 0.000023510 16 1 -0.000037081 0.000006745 0.000028215 17 1 -0.000016580 0.000003581 0.000010259 18 1 -0.000006997 0.000003783 0.000004448 19 1 -0.000005096 0.000005164 0.000003813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164760 RMS 0.000287951 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003065796 at pt 95 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76278 # 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 16 0 1.837536 -0.215401 -0.689945 2 8 0 1.352751 0.713048 -1.629771 3 8 0 2.000599 -1.609828 -0.589028 4 6 0 -0.647969 2.118322 0.728573 5 6 0 -1.456954 1.537447 -0.178326 6 6 0 -1.685533 0.081762 -0.209125 7 6 0 -1.020496 -0.731529 0.843346 8 6 0 -0.132159 -0.020708 1.780013 9 6 0 0.038870 1.314972 1.732789 10 1 0 -2.936963 0.121228 -1.940523 11 1 0 -0.475498 3.193035 0.742525 12 1 0 -1.969418 2.123822 -0.942061 13 6 0 -2.455352 -0.459859 -1.167658 14 6 0 -1.204253 -2.056955 0.963413 15 1 0 0.368243 -0.634356 2.529914 16 1 0 0.684665 1.839347 2.435498 17 1 0 -0.718308 -2.659058 1.717478 18 1 0 -1.845120 -2.634851 0.313030 19 1 0 -2.653127 -1.518545 -1.251878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407233 0.000000 3 O 1.407552 2.626519 0.000000 4 C 3.692722 3.396979 4.759211 0.000000 5 C 3.766682 3.268145 4.693473 1.346973 0.000000 6 C 3.568123 3.412906 4.073496 2.470504 1.473844 7 C 3.284162 3.719599 3.456894 2.876387 2.526374 8 C 3.165169 3.790776 3.561785 2.438655 2.831610 9 C 3.383324 3.659974 4.218254 1.457934 2.437076 10 H 4.947030 4.341482 5.403943 4.043754 2.702119 11 H 4.361139 3.888524 5.565212 1.088553 2.133586 12 H 4.475313 3.674240 5.461301 2.130088 1.090756 13 C 4.326299 4.011348 4.638183 3.675506 2.442297 14 C 3.921402 4.575565 3.589021 4.218714 3.779835 15 H 3.563964 4.481934 3.652935 3.443074 3.922070 16 H 3.914013 4.270984 4.772447 2.183423 3.392602 17 H 4.277790 5.183094 3.716626 4.879165 4.663725 18 H 4.519033 5.020885 4.080924 4.919197 4.219026 19 H 4.709565 4.601073 4.701581 4.601048 3.452888 6 7 8 9 10 6 C 0.000000 7 C 1.487081 0.000000 8 C 2.525893 1.473687 0.000000 9 C 2.874960 2.470128 1.347413 0.000000 10 H 2.136674 3.485680 4.661486 4.875841 0.000000 11 H 3.471287 3.963507 3.394467 2.184563 4.763775 12 H 2.188103 3.498738 3.922272 3.441262 2.437920 13 C 1.343415 2.485307 3.778735 4.217080 1.080246 14 C 2.486079 1.343479 2.441827 3.675212 4.022388 15 H 3.497593 2.186905 1.090559 2.131613 5.610713 16 H 3.962445 3.471589 2.134636 1.088954 5.934449 17 H 3.487036 2.137941 2.703400 4.045549 5.102293 18 H 2.770939 2.140998 3.452537 4.600678 3.723787 19 H 2.141158 2.770350 4.217956 4.917713 1.801014 11 12 13 14 15 11 H 0.000000 12 H 2.492557 0.000000 13 C 4.572992 2.638643 0.000000 14 C 5.304929 4.657812 2.942351 0.000000 15 H 4.307619 5.012666 4.655661 2.636372 0.000000 16 H 2.458578 4.304996 5.303658 4.573425 2.495645 17 H 5.937717 5.613766 4.022165 1.080409 2.437225 18 H 6.002048 4.922974 2.701002 1.080589 3.716925 19 H 5.560458 3.718909 1.080289 2.701229 4.920612 16 17 18 19 16 H 0.000000 17 H 4.766502 0.000000 18 H 5.560857 1.800768 0.000000 19 H 6.001086 3.723086 2.085174 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): 1.2083767 0.8369779 0.7573114 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 334.1335523995 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000567 0.000141 0.000424 Rot= 1.000000 -0.000030 0.000030 -0.000020 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) = -0.117712005550E-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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-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 16 0.001092334 -0.000219553 -0.000893944 2 8 0.000774922 -0.000200775 -0.000632152 3 8 0.000294589 -0.000068649 -0.000090285 4 6 -0.000327766 0.000065652 0.000254870 5 6 -0.000255359 0.000059139 0.000195791 6 6 -0.000199124 0.000051229 0.000143911 7 6 -0.000232772 0.000050963 0.000170029 8 6 -0.000339480 0.000063049 0.000256181 9 6 -0.000366481 0.000072376 0.000283785 10 1 -0.000008101 0.000004046 0.000006500 11 1 -0.000031384 0.000004966 0.000024284 12 1 -0.000020433 0.000004966 0.000015940 13 6 -0.000119163 0.000048798 0.000090136 14 6 -0.000165954 0.000040771 0.000104685 15 1 -0.000031570 0.000005479 0.000023929 16 1 -0.000036273 0.000006136 0.000027553 17 1 -0.000016265 0.000003249 0.000010099 18 1 -0.000005499 0.000003655 0.000004023 19 1 -0.000006221 0.000004503 0.000004664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092334 RMS 0.000267853 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003181097 at pt 143 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06788 # 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 16 0 1.849415 -0.217531 -0.699669 2 8 0 1.369267 0.708897 -1.643602 3 8 0 2.007123 -1.611847 -0.591032 4 6 0 -0.657238 2.120155 0.735823 5 6 0 -1.464033 1.539097 -0.172868 6 6 0 -1.691137 0.083243 -0.204921 7 6 0 -1.027272 -0.730003 0.848306 8 6 0 -0.142207 -0.018782 1.787723 9 6 0 0.028153 1.316954 1.741172 10 1 0 -2.939747 0.122601 -1.938380 11 1 0 -0.485914 3.195048 0.750848 12 1 0 -1.975948 2.125467 -0.936968 13 6 0 -2.458884 -0.458486 -1.165062 14 6 0 -1.209061 -2.055864 0.966490 15 1 0 0.357123 -0.632330 2.538389 16 1 0 0.672058 1.841568 2.445405 17 1 0 -0.723994 -2.657942 1.721124 18 1 0 -1.847366 -2.634151 0.313946 19 1 0 -2.655636 -1.517287 -1.250176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407061 0.000000 3 O 1.407406 2.626902 0.000000 4 C 3.716009 3.429290 4.773594 0.000000 5 C 3.787109 3.298466 4.706615 1.346946 0.000000 6 C 3.587583 3.439087 4.086507 2.470416 1.473809 7 C 3.306688 3.744788 3.472304 2.876278 2.526335 8 C 3.192675 3.819431 3.579937 2.438606 2.831629 9 C 3.410182 3.691207 4.234781 1.457951 2.437112 10 H 4.958444 4.358697 5.412502 4.043690 2.702078 11 H 4.382175 3.918677 5.578719 1.088564 2.133575 12 H 4.492143 3.700873 5.472846 2.130083 1.090751 13 C 4.340057 4.030698 4.648115 3.675415 2.442235 14 C 3.938252 4.593937 3.600953 4.218631 3.779800 15 H 3.589430 4.506924 3.670862 3.443014 3.922067 16 H 3.939232 4.299886 4.788363 2.183417 3.392598 17 H 4.293982 5.199878 3.728187 4.879087 4.663690 18 H 4.531408 5.035344 4.089153 4.919127 4.218996 19 H 4.721007 4.616333 4.710067 4.600953 3.452824 6 7 8 9 10 6 C 0.000000 7 C 1.487069 0.000000 8 C 2.525910 1.473662 0.000000 9 C 2.874940 2.470053 1.347360 0.000000 10 H 2.136693 3.485701 4.661551 4.875860 0.000000 11 H 3.471222 3.963406 3.394399 2.184546 4.763735 12 H 2.188079 3.498700 3.922289 3.441301 2.437870 13 C 1.343420 2.485334 3.778792 4.217077 1.080237 14 C 2.486037 1.343474 2.441784 3.675151 4.022344 15 H 3.497594 2.186885 1.090537 2.131544 5.610769 16 H 3.962401 3.471515 2.134589 1.088934 5.934438 17 H 3.486993 2.137929 2.703346 4.045482 5.102250 18 H 2.770896 2.140999 3.452498 4.600628 3.723701 19 H 2.141148 2.770381 4.218018 4.917704 1.800994 11 12 13 14 15 11 H 0.000000 12 H 2.492574 0.000000 13 C 4.572923 2.638573 0.000000 14 C 5.304858 4.657768 2.942310 0.000000 15 H 4.307532 5.012661 4.655713 2.636333 0.000000 16 H 2.458522 4.304995 5.303632 4.573376 2.495596 17 H 5.937643 5.613720 4.022130 1.080399 2.437179 18 H 6.001999 4.922935 2.700915 1.080584 3.716881 19 H 5.560386 3.718835 1.080286 2.701157 4.920679 16 17 18 19 16 H 0.000000 17 H 4.766459 0.000000 18 H 5.560815 1.800745 0.000000 19 H 6.001064 3.723031 2.084985 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): 1.2067166 0.8285870 0.7511544 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 333.6782017725 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000567 0.000136 0.000432 Rot= 1.000000 -0.000027 0.000035 -0.000016 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) = -0.119082324181E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-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 16 0.001021320 -0.000197126 -0.000840200 2 8 0.000703829 -0.000186797 -0.000587324 3 8 0.000278132 -0.000056151 -0.000095443 4 6 -0.000293161 0.000057044 0.000231383 5 6 -0.000216346 0.000051797 0.000170856 6 6 -0.000179556 0.000045680 0.000133316 7 6 -0.000219880 0.000046070 0.000163759 8 6 -0.000331216 0.000057872 0.000252139 9 6 -0.000349835 0.000066679 0.000274278 10 1 -0.000007078 0.000003641 0.000006067 11 1 -0.000027355 0.000004407 0.000021506 12 1 -0.000015668 0.000004188 0.000012837 13 6 -0.000112832 0.000044796 0.000087587 14 6 -0.000155640 0.000036556 0.000099359 15 1 -0.000032125 0.000005268 0.000024159 16 1 -0.000035569 0.000005561 0.000026799 17 1 -0.000015914 0.000002947 0.000009853 18 1 -0.000003963 0.000003618 0.000003691 19 1 -0.000007144 0.000003949 0.000005377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021320 RMS 0.000249419 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003362575 at pt 143 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37298 # 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 16 0 1.861318 -0.219556 -0.709491 2 8 0 1.385406 0.704740 -1.657418 3 8 0 2.013744 -1.613712 -0.593291 4 6 0 -0.666117 2.121884 0.742903 5 6 0 -1.470466 1.540622 -0.167789 6 6 0 -1.696569 0.084665 -0.200754 7 6 0 -1.034156 -0.728515 0.853424 8 6 0 -0.152723 -0.016861 1.795886 9 6 0 0.017171 1.318903 1.749880 10 1 0 -2.942372 0.123936 -1.936256 11 1 0 -0.495641 3.196909 0.758774 12 1 0 -1.981282 2.126925 -0.932671 13 6 0 -2.462463 -0.457132 -1.162343 14 6 0 -1.213893 -2.054827 0.969626 15 1 0 0.345084 -0.630254 2.547659 16 1 0 0.658898 1.843774 2.455876 17 1 0 -0.729918 -2.656861 1.724983 18 1 0 -1.849333 -2.633540 0.314676 19 1 0 -2.658602 -1.515996 -1.248062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406905 0.000000 3 O 1.407270 2.627241 0.000000 4 C 3.738946 3.461009 4.787666 0.000000 5 C 3.806895 3.327717 4.719173 1.346923 0.000000 6 C 3.606927 3.464814 4.099389 2.470340 1.473778 7 C 3.329492 3.769991 3.488016 2.876185 2.526306 8 C 3.220925 3.848617 3.598843 2.438560 2.831646 9 C 3.437476 3.722760 4.251703 1.457965 2.437145 10 H 4.969746 4.375471 5.420891 4.043640 2.702033 11 H 4.402646 3.948067 5.591705 1.088574 2.133563 12 H 4.507921 3.725917 5.483409 2.130078 1.090747 13 C 4.353918 4.049832 4.658103 3.675342 2.442174 14 C 3.955323 4.612258 3.613160 4.218575 3.779788 15 H 3.616167 4.532897 3.690146 3.442954 3.922063 16 H 3.965186 4.329481 4.804918 2.183412 3.392596 17 H 4.310641 5.216857 3.740352 4.879032 4.663674 18 H 4.543695 5.049436 4.097293 4.919089 4.218997 19 H 4.732915 4.631764 4.719013 4.600881 3.452762 6 7 8 9 10 6 C 0.000000 7 C 1.487058 0.000000 8 C 2.525933 1.473638 0.000000 9 C 2.874930 2.469988 1.347311 0.000000 10 H 2.136711 3.485724 4.661636 4.875904 0.000000 11 H 3.471165 3.963321 3.394335 2.184531 4.763701 12 H 2.188056 3.498674 3.922304 3.441336 2.437794 13 C 1.343425 2.485363 3.778870 4.217099 1.080228 14 C 2.485999 1.343470 2.441740 3.675101 4.022288 15 H 3.497603 2.186867 1.090516 2.131476 5.610852 16 H 3.962370 3.471449 2.134544 1.088914 5.934460 17 H 3.486953 2.137918 2.703291 4.045425 5.102201 18 H 2.770856 2.141000 3.452459 4.600592 3.723588 19 H 2.141139 2.770414 4.218110 4.917730 1.800975 11 12 13 14 15 11 H 0.000000 12 H 2.492586 0.000000 13 C 4.572865 2.638490 0.000000 14 C 5.304817 4.657754 2.942253 0.000000 15 H 4.307448 5.012655 4.655793 2.636286 0.000000 16 H 2.458473 4.304994 5.303638 4.573333 2.495540 17 H 5.937598 5.613701 4.022086 1.080389 2.437121 18 H 6.001987 4.922937 2.700791 1.080579 3.716830 19 H 5.560330 3.718750 1.080283 2.701049 4.920789 16 17 18 19 16 H 0.000000 17 H 4.766417 0.000000 18 H 5.560782 1.800722 0.000000 19 H 6.001084 3.722955 2.084700 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): 1.2050453 0.8203032 0.7450622 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 333.2270448468 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000565 0.000131 0.000439 Rot= 1.000000 -0.000024 0.000039 -0.000013 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) = -0.120358353732E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.84D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.32D-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 16 0.000951390 -0.000176341 -0.000789708 2 8 0.000641471 -0.000174062 -0.000547712 3 8 0.000263169 -0.000045117 -0.000099170 4 6 -0.000261578 0.000049054 0.000210244 5 6 -0.000181189 0.000045302 0.000148781 6 6 -0.000161589 0.000040720 0.000123722 7 6 -0.000207580 0.000041576 0.000157873 8 6 -0.000323121 0.000053021 0.000247812 9 6 -0.000334264 0.000061582 0.000264949 10 1 -0.000006115 0.000003236 0.000005697 11 1 -0.000023685 0.000003854 0.000019046 12 1 -0.000011308 0.000003367 0.000010305 13 6 -0.000106620 0.000041060 0.000085020 14 6 -0.000145510 0.000032710 0.000094098 15 1 -0.000032677 0.000005153 0.000024137 16 1 -0.000034953 0.000005016 0.000025931 17 1 -0.000015534 0.000002677 0.000009530 18 1 -0.000002421 0.000003673 0.000003475 19 1 -0.000007886 0.000003518 0.000005970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951390 RMS 0.000232406 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003632128 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67808 # 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 16 0 1.873179 -0.221474 -0.719391 2 8 0 1.401205 0.700581 -1.671254 3 8 0 2.020466 -1.615418 -0.595792 4 6 0 -0.674588 2.123506 0.749811 5 6 0 -1.476238 1.542021 -0.163087 6 6 0 -1.701815 0.086024 -0.196623 7 6 0 -1.041135 -0.727069 0.858694 8 6 0 -0.163701 -0.014950 1.804498 9 6 0 0.005932 1.320816 1.758909 10 1 0 -2.944828 0.125231 -1.934150 11 1 0 -0.504655 3.198617 0.766300 12 1 0 -1.985405 2.128195 -0.929162 13 6 0 -2.466077 -0.455800 -1.159504 14 6 0 -1.218723 -2.053849 0.972814 15 1 0 0.332121 -0.628133 2.557724 16 1 0 0.645190 1.845964 2.466908 17 1 0 -0.736056 -2.655820 1.729041 18 1 0 -1.850989 -2.633021 0.315210 19 1 0 -2.662013 -1.514673 -1.245541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406764 0.000000 3 O 1.407143 2.627538 0.000000 4 C 3.761462 3.492160 4.801408 0.000000 5 C 3.825961 3.355930 4.731130 1.346903 0.000000 6 C 3.626075 3.490122 4.112131 2.470276 1.473750 7 C 3.352492 3.795239 3.504011 2.876106 2.526286 8 C 3.249853 3.878371 3.618491 2.438517 2.831661 9 C 3.465147 3.754663 4.269009 1.457978 2.437176 10 H 4.980866 4.391827 5.429107 4.043604 2.701984 11 H 4.422487 3.976702 5.604148 1.088584 2.133552 12 H 4.522568 3.749388 5.492976 2.130074 1.090744 13 C 4.367808 4.068780 4.668143 3.675286 2.442113 14 C 3.972532 4.630551 3.625616 4.218543 3.779797 15 H 3.644134 4.559898 3.710782 3.442895 3.922058 16 H 3.991837 4.359799 4.822104 2.183407 3.392596 17 H 4.327698 5.234054 3.753092 4.878998 4.663678 18 H 4.555808 5.063172 4.105315 4.919080 4.219027 19 H 4.745225 4.647400 4.728418 4.600829 3.452702 6 7 8 9 10 6 C 0.000000 7 C 1.487049 0.000000 8 C 2.525961 1.473617 0.000000 9 C 2.874929 2.469932 1.347265 0.000000 10 H 2.136730 3.485748 4.661738 4.875970 0.000000 11 H 3.471117 3.963251 3.394277 2.184516 4.763673 12 H 2.188036 3.498659 3.922318 3.441368 2.437695 13 C 1.343431 2.485392 3.778966 4.217146 1.080220 14 C 2.485964 1.343468 2.441696 3.675063 4.022221 15 H 3.497620 2.186851 1.090496 2.131409 5.610960 16 H 3.962351 3.471389 2.134501 1.088896 5.934514 17 H 3.486916 2.137910 2.703235 4.045376 5.102145 18 H 2.770819 2.141003 3.452422 4.600571 3.723447 19 H 2.141130 2.770446 4.218230 4.917789 1.800958 11 12 13 14 15 11 H 0.000000 12 H 2.492593 0.000000 13 C 4.572818 2.638396 0.000000 14 C 5.304804 4.657769 2.942182 0.000000 15 H 4.307367 5.012649 4.655898 2.636232 0.000000 16 H 2.458431 4.304995 5.303674 4.573295 2.495479 17 H 5.937580 5.613709 4.022034 1.080378 2.437054 18 H 6.002009 4.922979 2.700631 1.080576 3.716775 19 H 5.560288 3.718654 1.080281 2.700906 4.920936 16 17 18 19 16 H 0.000000 17 H 4.766377 0.000000 18 H 5.560758 1.800698 0.000000 19 H 6.001146 3.722857 2.084324 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): 1.2033641 0.8121379 0.7390440 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 332.7804349697 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000562 0.000125 0.000445 Rot= 1.000000 -0.000022 0.000043 -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) = -0.121548553083E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-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 16 0.000882314 -0.000156949 -0.000741813 2 8 0.000586891 -0.000162567 -0.000512436 3 8 0.000249585 -0.000035474 -0.000101652 4 6 -0.000232828 0.000041626 0.000191260 5 6 -0.000149611 0.000039551 0.000129314 6 6 -0.000145076 0.000036304 0.000114982 7 6 -0.000195705 0.000037458 0.000152188 8 6 -0.000314882 0.000048463 0.000242928 9 6 -0.000319552 0.000057046 0.000255582 10 1 -0.000005220 0.000002832 0.000005390 11 1 -0.000020357 0.000003286 0.000016888 12 1 -0.000007321 0.000002487 0.000008312 13 6 -0.000100558 0.000037601 0.000082415 14 6 -0.000135599 0.000029232 0.000088921 15 1 -0.000033185 0.000005136 0.000023823 16 1 -0.000034407 0.000004498 0.000024930 17 1 -0.000015134 0.000002442 0.000009138 18 1 -0.000000894 0.000003813 0.000003381 19 1 -0.000008463 0.000003215 0.000006450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882314 RMS 0.000216590 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004031537 at pt 191 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98318 # 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 16 0 1.884929 -0.223282 -0.729343 2 8 0 1.416710 0.696424 -1.685140 3 8 0 2.027298 -1.616960 -0.598525 4 6 0 -0.682642 2.125020 0.756546 5 6 0 -1.481340 1.543296 -0.158756 6 6 0 -1.706865 0.087321 -0.192532 7 6 0 -1.048191 -0.725667 0.864109 8 6 0 -0.175130 -0.013051 1.813547 9 6 0 -0.005555 1.322690 1.768252 10 1 0 -2.947106 0.126486 -1.932062 11 1 0 -0.512947 3.200172 0.773431 12 1 0 -1.988316 2.129282 -0.926425 13 6 0 -2.469715 -0.454490 -1.156547 14 6 0 -1.223529 -2.052931 0.976043 15 1 0 0.318242 -0.625969 2.568568 16 1 0 0.630941 1.848135 2.478490 17 1 0 -0.742381 -2.654822 1.733285 18 1 0 -1.852310 -2.632597 0.315543 19 1 0 -2.665857 -1.513321 -1.242622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406640 0.000000 3 O 1.407026 2.627793 0.000000 4 C 3.783491 3.522783 4.814811 0.000000 5 C 3.844233 3.383155 4.742485 1.346885 0.000000 6 C 3.644945 3.515055 4.124728 2.470222 1.473725 7 C 3.375600 3.820570 3.520275 2.876040 2.526274 8 C 3.279379 3.908724 3.638861 2.438475 2.831674 9 C 3.493127 3.786947 4.286685 1.457988 2.437205 10 H 4.991736 4.407799 5.437152 4.043581 2.701931 11 H 4.441641 4.004611 5.616038 1.088593 2.133541 12 H 4.536014 3.771331 5.501546 2.130070 1.090743 13 C 4.381653 4.087581 4.678232 3.675245 2.442053 14 C 3.989795 4.648840 3.638298 4.218532 3.779826 15 H 3.673266 4.587961 3.732749 3.442837 3.922053 16 H 4.019135 4.390864 4.839909 2.183405 3.392599 17 H 4.345076 5.251491 3.766380 4.878983 4.663698 18 H 4.567662 5.076574 4.113198 4.919098 4.219083 19 H 4.757868 4.663277 4.738281 4.600797 3.452644 6 7 8 9 10 6 C 0.000000 7 C 1.487041 0.000000 8 C 2.525992 1.473597 0.000000 9 C 2.874938 2.469885 1.347224 0.000000 10 H 2.136748 3.485772 4.661855 4.876059 0.000000 11 H 3.471075 3.963196 3.394225 2.184503 4.763650 12 H 2.188017 3.498654 3.922331 3.441398 2.437575 13 C 1.343438 2.485421 3.779080 4.217215 1.080212 14 C 2.485933 1.343467 2.441652 3.675034 4.022145 15 H 3.497644 2.186838 1.090478 2.131343 5.611091 16 H 3.962343 3.471335 2.134459 1.088879 5.934599 17 H 3.486883 2.137903 2.703178 4.045336 5.102083 18 H 2.770785 2.141008 3.452386 4.600561 3.723284 19 H 2.141123 2.770479 4.218376 4.917878 1.800943 11 12 13 14 15 11 H 0.000000 12 H 2.492595 0.000000 13 C 4.572780 2.638291 0.000000 14 C 5.304816 4.657810 2.942097 0.000000 15 H 4.307290 5.012643 4.656027 2.636174 0.000000 16 H 2.458396 4.304997 5.303739 4.573262 2.495413 17 H 5.937585 5.613739 4.021974 1.080367 2.436978 18 H 6.002062 4.923055 2.700442 1.080573 3.716715 19 H 5.560261 3.718548 1.080279 2.700734 4.921118 16 17 18 19 16 H 0.000000 17 H 4.766337 0.000000 18 H 5.560740 1.800674 0.000000 19 H 6.001245 3.722742 2.083870 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): 1.2016768 0.8041010 0.7331076 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 332.3386806065 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000557 0.000119 0.000452 Rot= 1.000000 -0.000019 0.000047 -0.000007 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) = -0.122660029143E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.71D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-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 16 0.000814007 -0.000138740 -0.000695961 2 8 0.000539121 -0.000152255 -0.000480721 3 8 0.000237255 -0.000027175 -0.000103056 4 6 -0.000206688 0.000034709 0.000174215 5 6 -0.000121364 0.000034459 0.000112226 6 6 -0.000129888 0.000032398 0.000106941 7 6 -0.000184153 0.000033687 0.000146609 8 6 -0.000306273 0.000044176 0.000237304 9 6 -0.000305486 0.000053019 0.000245998 10 1 -0.000004393 0.000002432 0.000005139 11 1 -0.000017356 0.000002695 0.000015012 12 1 -0.000003685 0.000001545 0.000006821 13 6 -0.000094658 0.000034405 0.000079759 14 6 -0.000125919 0.000026110 0.000083817 15 1 -0.000033621 0.000005212 0.000023206 16 1 -0.000033903 0.000004001 0.000023781 17 1 -0.000014706 0.000002238 0.000008678 18 1 0.000000597 0.000004035 0.000003405 19 1 -0.000008890 0.000003049 0.000006828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814007 RMS 0.000201781 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004661243 at pt 25 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28828 # 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 16 0 1.896500 -0.224979 -0.739320 2 8 0 1.431975 0.692268 -1.699112 3 8 0 2.034253 -1.618337 -0.601478 4 6 0 -0.690273 2.126426 0.763113 5 6 0 -1.485772 1.544446 -0.154785 6 6 0 -1.711710 0.088556 -0.188480 7 6 0 -1.055310 -0.724310 0.869659 8 6 0 -0.186993 -0.011165 1.823013 9 6 0 -0.017276 1.324526 1.777895 10 1 0 -2.949203 0.127702 -1.929989 11 1 0 -0.520518 3.201575 0.780179 12 1 0 -1.990025 2.130187 -0.924433 13 6 0 -2.473367 -0.453203 -1.153476 14 6 0 -1.228289 -2.052075 0.979305 15 1 0 0.303467 -0.623765 2.580162 16 1 0 0.616165 1.850287 2.490602 17 1 0 -0.748865 -2.653870 1.737700 18 1 0 -1.853274 -2.632265 0.315674 19 1 0 -2.670115 -1.511939 -1.239317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406529 0.000000 3 O 1.406919 2.628009 0.000000 4 C 3.804971 3.552927 4.827877 0.000000 5 C 3.861646 3.409458 4.753242 1.346869 0.000000 6 C 3.663456 3.539665 4.137184 2.470177 1.473703 7 C 3.398724 3.846018 3.536796 2.875986 2.526270 8 C 3.309413 3.939701 3.659931 2.438437 2.831685 9 C 3.521345 3.819641 4.304721 1.457996 2.437233 10 H 5.002290 4.423433 5.445037 4.043570 2.701877 11 H 4.460059 4.031840 5.627378 1.088601 2.133530 12 H 4.548203 3.791810 5.509133 2.130066 1.090743 13 C 4.395378 4.106278 4.688377 3.675218 2.441993 14 C 4.007025 4.667155 3.651189 4.218538 3.779871 15 H 3.703477 4.617105 3.756012 3.442781 3.922048 16 H 4.047022 4.422698 4.858322 2.183403 3.392603 17 H 4.362693 5.269191 3.780189 4.878984 4.663732 18 H 4.579174 5.089670 4.120932 4.919137 4.219160 19 H 4.770769 4.679432 4.748604 4.600783 3.452589 6 7 8 9 10 6 C 0.000000 7 C 1.487034 0.000000 8 C 2.526027 1.473579 0.000000 9 C 2.874954 2.469845 1.347185 0.000000 10 H 2.136767 3.485797 4.661986 4.876165 0.000000 11 H 3.471041 3.963153 3.394177 2.184491 4.763634 12 H 2.188000 3.498658 3.922343 3.441426 2.437439 13 C 1.343444 2.485450 3.779206 4.217303 1.080205 14 C 2.485904 1.343467 2.441608 3.675014 4.022060 15 H 3.497674 2.186826 1.090461 2.131278 5.611241 16 H 3.962345 3.471288 2.134418 1.088863 5.934709 17 H 3.486853 2.137898 2.703122 4.045302 5.102017 18 H 2.770755 2.141013 3.452351 4.600562 3.723102 19 H 2.141118 2.770512 4.218541 4.917994 1.800928 11 12 13 14 15 11 H 0.000000 12 H 2.492594 0.000000 13 C 4.572750 2.638178 0.000000 14 C 5.304849 4.657872 2.942001 0.000000 15 H 4.307217 5.012639 4.656174 2.636112 0.000000 16 H 2.458368 4.305001 5.303827 4.573232 2.495343 17 H 5.937611 5.613790 4.021908 1.080355 2.436898 18 H 6.002140 4.923161 2.700228 1.080571 3.716653 19 H 5.560247 3.718435 1.080278 2.700536 4.921328 16 17 18 19 16 H 0.000000 17 H 4.766299 0.000000 18 H 5.560730 1.800651 0.000000 19 H 6.001375 3.722612 2.083353 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): 1.1999886 0.7962005 0.7272593 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 331.9020400375 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000552 0.000114 0.000458 Rot= 1.000000 -0.000017 0.000051 -0.000005 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) = -0.123698703766E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.97D-09 Max=9.44D-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 16 0.000746468 -0.000121577 -0.000651780 2 8 0.000497266 -0.000143052 -0.000451851 3 8 0.000226066 -0.000020137 -0.000103530 4 6 -0.000182955 0.000028261 0.000158909 5 6 -0.000096212 0.000029951 0.000097293 6 6 -0.000115920 0.000028963 0.000099505 7 6 -0.000172852 0.000030237 0.000141039 8 6 -0.000297178 0.000040143 0.000230868 9 6 -0.000291868 0.000049448 0.000236054 10 1 -0.000003637 0.000002035 0.000004938 11 1 -0.000014651 0.000002077 0.000013392 12 1 -0.000000376 0.000000544 0.000005786 13 6 -0.000088929 0.000031475 0.000077032 14 6 -0.000116465 0.000023325 0.000078777 15 1 -0.000033959 0.000005373 0.000022283 16 1 -0.000033416 0.000003527 0.000022476 17 1 -0.000014255 0.000002067 0.000008159 18 1 0.000002042 0.000004330 0.000003540 19 1 -0.000009169 0.000003009 0.000007108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746468 RMS 0.000187828 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 18 Maximum DWI gradient std dev = 0.005555168 at pt 34 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59338 # 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 16 0 1.907822 -0.226567 -0.749293 2 8 0 1.447054 0.688110 -1.713199 3 8 0 2.041346 -1.619547 -0.604644 4 6 0 -0.697482 2.127724 0.769517 5 6 0 -1.489541 1.545474 -0.151160 6 6 0 -1.716345 0.089729 -0.184469 7 6 0 -1.062475 -0.723000 0.875332 8 6 0 -0.199270 -0.009294 1.832875 9 6 0 -0.029218 1.326321 1.787824 10 1 0 -2.951120 0.128884 -1.927928 11 1 0 -0.527374 3.202826 0.786562 12 1 0 -1.990552 2.130913 -0.923152 13 6 0 -2.477026 -0.451936 -1.150296 14 6 0 -1.232981 -2.051280 0.982592 15 1 0 0.287826 -0.621525 2.592470 16 1 0 0.600877 1.852420 2.503220 17 1 0 -0.755478 -2.652965 1.742269 18 1 0 -1.853863 -2.632025 0.315605 19 1 0 -2.674772 -1.510526 -1.235641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406433 0.000000 3 O 1.406822 2.628186 0.000000 4 C 3.825843 3.582653 4.840614 0.000000 5 C 3.878139 3.434914 4.763420 1.346856 0.000000 6 C 3.681529 3.564010 4.149508 2.470141 1.473683 7 C 3.421771 3.871623 3.553566 2.875942 2.526271 8 C 3.339855 3.971322 3.681680 2.438400 2.831695 9 C 3.549725 3.852773 4.323110 1.458003 2.437259 10 H 5.012468 4.438781 5.452780 4.043570 2.701822 11 H 4.477696 4.058444 5.638179 1.088610 2.133519 12 H 4.559085 3.810904 5.515759 2.130063 1.090744 13 C 4.408910 4.124921 4.698589 3.675202 2.441935 14 C 4.024133 4.685524 3.664278 4.218558 3.779927 15 H 3.734670 4.647337 3.780531 3.442726 3.922043 16 H 4.075431 4.455315 4.877328 2.183404 3.392609 17 H 4.380463 5.287172 3.794493 4.878996 4.663776 18 H 4.590263 5.102490 4.128514 4.919194 4.219253 19 H 4.783853 4.695904 4.759392 4.600783 3.452536 6 7 8 9 10 6 C 0.000000 7 C 1.487028 0.000000 8 C 2.526064 1.473562 0.000000 9 C 2.874977 2.469813 1.347151 0.000000 10 H 2.136786 3.485822 4.662125 4.876287 0.000000 11 H 3.471012 3.963120 3.394134 2.184481 4.763624 12 H 2.187984 3.498670 3.922355 3.441452 2.437290 13 C 1.343451 2.485478 3.779341 4.217406 1.080198 14 C 2.485878 1.343467 2.441566 3.675000 4.021970 15 H 3.497709 2.186817 1.090446 2.131215 5.611406 16 H 3.962356 3.471245 2.134380 1.088849 5.934840 17 H 3.486826 2.137894 2.703067 4.045274 5.101948 18 H 2.770728 2.141020 3.452319 4.600572 3.722906 19 H 2.141113 2.770543 4.218720 4.918130 1.800915 11 12 13 14 15 11 H 0.000000 12 H 2.492590 0.000000 13 C 4.572729 2.638060 0.000000 14 C 5.304897 4.657951 2.941897 0.000000 15 H 4.307147 5.012636 4.656336 2.636049 0.000000 16 H 2.458346 4.305007 5.303935 4.573207 2.495270 17 H 5.937651 5.613855 4.021839 1.080344 2.436816 18 H 6.002238 4.923290 2.699997 1.080570 3.716591 19 H 5.560244 3.718318 1.080278 2.700321 4.921559 16 17 18 19 16 H 0.000000 17 H 4.766261 0.000000 18 H 5.560724 1.800627 0.000000 19 H 6.001531 3.722473 2.082790 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): 1.1983062 0.7884432 0.7215040 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 331.4707213841 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000546 0.000108 0.000464 Rot= 1.000000 -0.000015 0.000054 -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) = -0.124669519097E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.07D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.87D-09 Max=9.30D-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 16 0.000679845 -0.000105322 -0.000609064 2 8 0.000460490 -0.000134911 -0.000425185 3 8 0.000215886 -0.000014274 -0.000103210 4 6 -0.000161399 0.000022247 0.000145136 5 6 -0.000073926 0.000025960 0.000084306 6 6 -0.000103096 0.000025961 0.000092587 7 6 -0.000161768 0.000027074 0.000135439 8 6 -0.000287535 0.000036350 0.000223599 9 6 -0.000278567 0.000046298 0.000225678 10 1 -0.000002947 0.000001646 0.000004778 11 1 -0.000012226 0.000001433 0.000012001 12 1 0.000002611 -0.000000508 0.000005169 13 6 -0.000083350 0.000028794 0.000074222 14 6 -0.000107237 0.000020869 0.000073783 15 1 -0.000034191 0.000005609 0.000021077 16 1 -0.000032927 0.000003073 0.000021023 17 1 -0.000013775 0.000001921 0.000007581 18 1 0.000003429 0.000004689 0.000003782 19 1 -0.000009317 0.000003092 0.000007299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679845 RMS 0.000174619 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006751584 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89849 # 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 16 0 1.918828 -0.228045 -0.759233 2 8 0 1.462006 0.683946 -1.727433 3 8 0 2.048598 -1.620593 -0.608013 4 6 0 -0.704271 2.128917 0.775766 5 6 0 -1.492656 1.546380 -0.147862 6 6 0 -1.720765 0.090843 -0.180497 7 6 0 -1.069669 -0.721736 0.881119 8 6 0 -0.211937 -0.007439 1.843106 9 6 0 -0.041368 1.328076 1.798020 10 1 0 -2.952858 0.130035 -1.925875 11 1 0 -0.533527 3.203930 0.792597 12 1 0 -1.989923 2.131464 -0.922543 13 6 0 -2.480683 -0.450687 -1.147012 14 6 0 -1.237586 -2.050545 0.985894 15 1 0 0.271347 -0.619251 2.605448 16 1 0 0.585096 1.854536 2.516315 17 1 0 -0.762191 -2.652107 1.746974 18 1 0 -1.854063 -2.631873 0.315340 19 1 0 -2.679806 -1.509078 -1.231612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406351 0.000000 3 O 1.406733 2.628325 0.000000 4 C 3.846055 3.612022 4.853036 0.000000 5 C 3.893659 3.459605 4.773043 1.346843 0.000000 6 C 3.699089 3.588149 4.161716 2.470110 1.473665 7 C 3.444648 3.897418 3.570581 2.875906 2.526276 8 C 3.370608 4.003604 3.704088 2.438365 2.831704 9 C 3.578188 3.886369 4.341844 1.458009 2.437284 10 H 5.022211 4.453900 5.460405 4.043579 2.701769 11 H 4.494516 4.084486 5.648460 1.088618 2.133509 12 H 4.568620 3.828704 5.521459 2.130061 1.090747 13 C 4.422176 4.143559 4.708884 3.675196 2.441879 14 C 4.041030 4.703975 3.677554 4.218587 3.779992 15 H 3.766739 4.678659 3.806264 3.442673 3.922038 16 H 4.104290 4.488724 4.896916 2.183406 3.392617 17 H 4.398297 5.305451 3.809268 4.879015 4.663827 18 H 4.600848 5.115065 4.135944 4.919261 4.219356 19 H 4.797043 4.712728 4.770652 4.600795 3.452487 6 7 8 9 10 6 C 0.000000 7 C 1.487023 0.000000 8 C 2.526102 1.473547 0.000000 9 C 2.875005 2.469786 1.347119 0.000000 10 H 2.136804 3.485847 4.662270 4.876420 0.000000 11 H 3.470988 3.963096 3.394095 2.184473 4.763620 12 H 2.187970 3.498687 3.922366 3.441477 2.437136 13 C 1.343458 2.485506 3.779481 4.217519 1.080192 14 C 2.485854 1.343469 2.441526 3.674992 4.021876 15 H 3.497747 2.186810 1.090433 2.131153 5.611579 16 H 3.962373 3.471208 2.134344 1.088836 5.934987 17 H 3.486801 2.137892 2.703015 4.045251 5.101878 18 H 2.770704 2.141029 3.452289 4.600587 3.722704 19 H 2.141109 2.770574 4.218908 4.918280 1.800903 11 12 13 14 15 11 H 0.000000 12 H 2.492585 0.000000 13 C 4.572714 2.637941 0.000000 14 C 5.304957 4.658041 2.941789 0.000000 15 H 4.307082 5.012634 4.656505 2.635989 0.000000 16 H 2.458330 4.305015 5.304056 4.573184 2.495196 17 H 5.937701 5.613929 4.021768 1.080333 2.436736 18 H 6.002348 4.923432 2.699758 1.080569 3.716533 19 H 5.560250 3.718200 1.080278 2.700096 4.921802 16 17 18 19 16 H 0.000000 17 H 4.766224 0.000000 18 H 5.560724 1.800604 0.000000 19 H 6.001703 3.722330 2.082205 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): 1.1966375 0.7808343 0.7158454 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 331.0448994320 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000539 0.000103 0.000469 Rot= 1.000000 -0.000014 0.000058 0.000000 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) = -0.125576657100E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=9.14D-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 16 0.000614404 -0.000089887 -0.000567749 2 8 0.000428039 -0.000127769 -0.000400182 3 8 0.000206586 -0.000009499 -0.000102223 4 6 -0.000141840 0.000016644 0.000132726 5 6 -0.000054284 0.000022430 0.000073067 6 6 -0.000091325 0.000023346 0.000086111 7 6 -0.000150896 0.000024178 0.000129800 8 6 -0.000277360 0.000032779 0.000215539 9 6 -0.000265487 0.000043523 0.000214858 10 1 -0.000002321 0.000001268 0.000004653 11 1 -0.000010053 0.000000769 0.000010815 12 1 0.000005289 -0.000001600 0.000004906 13 6 -0.000077930 0.000026354 0.000071334 14 6 -0.000098235 0.000018721 0.000068833 15 1 -0.000034308 0.000005912 0.000019607 16 1 -0.000032421 0.000002643 0.000019431 17 1 -0.000013270 0.000001800 0.000006957 18 1 0.000004755 0.000005104 0.000004111 19 1 -0.000009341 0.000003284 0.000007408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614404 RMS 0.000162086 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008287111 at pt 34 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20359 # 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 16 0 1.929452 -0.229415 -0.769113 2 8 0 1.476887 0.679771 -1.741838 3 8 0 2.056030 -1.621477 -0.611582 4 6 0 -0.710646 2.130005 0.781866 5 6 0 -1.495129 1.547168 -0.144874 6 6 0 -1.724968 0.091898 -0.176566 7 6 0 -1.076878 -0.720517 0.887007 8 6 0 -0.224974 -0.005600 1.853678 9 6 0 -0.053711 1.329794 1.808464 10 1 0 -2.954421 0.131161 -1.923826 11 1 0 -0.538991 3.204887 0.798306 12 1 0 -1.988171 2.131842 -0.922564 13 6 0 -2.484332 -0.449450 -1.143626 14 6 0 -1.242080 -2.049870 0.989202 15 1 0 0.254065 -0.616942 2.619053 16 1 0 0.568843 1.856635 2.529853 17 1 0 -0.768971 -2.651297 1.751797 18 1 0 -1.853858 -2.631805 0.314880 19 1 0 -2.685199 -1.507591 -1.227246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406283 0.000000 3 O 1.406654 2.628427 0.000000 4 C 3.865555 3.641093 4.865163 0.000000 5 C 3.908155 3.483612 4.782139 1.346833 0.000000 6 C 3.716065 3.612139 4.173828 2.470085 1.473649 7 C 3.467266 3.923436 3.587842 2.875875 2.526284 8 C 3.401570 4.036558 3.727136 2.438333 2.831712 9 C 3.606657 3.920448 4.360921 1.458015 2.437308 10 H 5.031460 4.468846 5.467937 4.043596 2.701718 11 H 4.510481 4.110025 5.658242 1.088626 2.133500 12 H 4.576774 3.845302 5.526271 2.130060 1.090750 13 C 4.435106 4.162242 4.719280 3.675197 2.441826 14 C 4.057628 4.722532 3.691010 4.218621 3.780059 15 H 3.799575 4.711065 3.833167 3.442622 3.922034 16 H 4.133526 4.522930 4.917072 2.183411 3.392627 17 H 4.416105 5.324038 3.824490 4.879038 4.663880 18 H 4.610851 5.127425 4.143225 4.919333 4.219464 19 H 4.810263 4.729939 4.782391 4.600815 3.452442 6 7 8 9 10 6 C 0.000000 7 C 1.487019 0.000000 8 C 2.526139 1.473534 0.000000 9 C 2.875036 2.469763 1.347090 0.000000 10 H 2.136823 3.485872 4.662416 4.876559 0.000000 11 H 3.470968 3.963079 3.394060 2.184466 4.763622 12 H 2.187958 3.498708 3.922377 3.441502 2.436983 13 C 1.343464 2.485533 3.779621 4.217638 1.080187 14 C 2.485833 1.343471 2.441488 3.674988 4.021783 15 H 3.497787 2.186807 1.090421 2.131094 5.611755 16 H 3.962395 3.471175 2.134309 1.088824 5.935142 17 H 3.486779 2.137891 2.702966 4.045230 5.101810 18 H 2.770684 2.141038 3.452262 4.600607 3.722502 19 H 2.141107 2.770604 4.219097 4.918437 1.800892 11 12 13 14 15 11 H 0.000000 12 H 2.492578 0.000000 13 C 4.572706 2.637823 0.000000 14 C 5.305021 4.658134 2.941681 0.000000 15 H 4.307022 5.012633 4.656676 2.635934 0.000000 16 H 2.458320 4.305026 5.304183 4.573164 2.495120 17 H 5.937754 5.614007 4.021699 1.080323 2.436665 18 H 6.002462 4.923580 2.699520 1.080569 3.716480 19 H 5.560263 3.718084 1.080279 2.699871 4.922048 16 17 18 19 16 H 0.000000 17 H 4.766190 0.000000 18 H 5.560726 1.800580 0.000000 19 H 6.001884 3.722189 2.081619 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): 1.1949908 0.7733782 0.7102865 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 330.6247338051 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000532 0.000098 0.000473 Rot= 1.000000 -0.000012 0.000061 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) = -0.126423752813E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.97D-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 16 0.000550504 -0.000075230 -0.000527947 2 8 0.000399249 -0.000121572 -0.000376358 3 8 0.000198036 -0.000005692 -0.000100666 4 6 -0.000124100 0.000011424 0.000121511 5 6 -0.000037072 0.000019311 0.000063387 6 6 -0.000080548 0.000021088 0.000080035 7 6 -0.000140248 0.000021525 0.000124128 8 6 -0.000266731 0.000029431 0.000206788 9 6 -0.000252593 0.000041097 0.000203620 10 1 -0.000001758 0.000000900 0.000004557 11 1 -0.000008112 0.000000088 0.000009805 12 1 0.000007682 -0.000002719 0.000004974 13 6 -0.000072658 0.000024135 0.000068361 14 6 -0.000089467 0.000016870 0.000063923 15 1 -0.000034316 0.000006272 0.000017905 16 1 -0.000031890 0.000002228 0.000017715 17 1 -0.000012741 0.000001702 0.000006294 18 1 0.000006018 0.000005569 0.000004523 19 1 -0.000009256 0.000003573 0.000007443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550504 RMS 0.000150194 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010191991 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50869 # 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 16 0 1.939632 -0.230680 -0.778903 2 8 0 1.491749 0.675579 -1.756435 3 8 0 2.063665 -1.622204 -0.615345 4 6 0 -0.716611 2.130991 0.787824 5 6 0 -1.496974 1.547840 -0.142177 6 6 0 -1.728953 0.092898 -0.172674 7 6 0 -1.084086 -0.719344 0.892984 8 6 0 -0.238359 -0.003774 1.864565 9 6 0 -0.066233 1.331475 1.819136 10 1 0 -2.955812 0.132267 -1.921777 11 1 0 -0.543778 3.205701 0.803707 12 1 0 -1.985329 2.132049 -0.923173 13 6 0 -2.487966 -0.448223 -1.140146 14 6 0 -1.246443 -2.049251 0.992506 15 1 0 0.236012 -0.614598 2.633240 16 1 0 0.552141 1.858722 2.543800 17 1 0 -0.775787 -2.650533 1.756718 18 1 0 -1.853229 -2.631817 0.314230 19 1 0 -2.690930 -1.506059 -1.222563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406226 0.000000 3 O 1.406583 2.628495 0.000000 4 C 3.884295 3.669922 4.877016 0.000000 5 C 3.921583 3.507012 4.790743 1.346823 0.000000 6 C 3.732389 3.636033 4.185867 2.470064 1.473635 7 C 3.489537 3.949704 3.605351 2.875848 2.526293 8 C 3.432645 4.070188 3.750811 2.438302 2.831719 9 C 3.635055 3.955024 4.380340 1.458020 2.437331 10 H 5.040164 4.483673 5.475407 4.043619 2.701672 11 H 4.525560 4.135120 5.667552 1.088635 2.133491 12 H 4.583516 3.860790 5.530238 2.130060 1.090754 13 C 4.447633 4.181014 4.729798 3.675202 2.441777 14 C 4.073839 4.741210 3.704641 4.218654 3.780124 15 H 3.833071 4.744542 3.861202 3.442573 3.922031 16 H 4.163062 4.557928 4.937788 2.183418 3.392638 17 H 4.433798 5.342938 3.840134 4.879060 4.663931 18 H 4.620194 5.139592 4.150360 4.919404 4.219569 19 H 4.823435 4.747565 4.794620 4.600840 3.452400 6 7 8 9 10 6 C 0.000000 7 C 1.487016 0.000000 8 C 2.526176 1.473521 0.000000 9 C 2.875068 2.469744 1.347063 0.000000 10 H 2.136841 3.485897 4.662558 4.876699 0.000000 11 H 3.470952 3.963065 3.394028 2.184461 4.763630 12 H 2.187948 3.498729 3.922388 3.441527 2.436837 13 C 1.343470 2.485558 3.779756 4.217755 1.080183 14 C 2.485813 1.343473 2.441454 3.674986 4.021692 15 H 3.497827 2.186806 1.090411 2.131037 5.611927 16 H 3.962418 3.471146 2.134277 1.088813 5.935297 17 H 3.486760 2.137891 2.702923 4.045213 5.101745 18 H 2.770667 2.141049 3.452240 4.600628 3.722308 19 H 2.141105 2.770633 4.219281 4.918594 1.800881 11 12 13 14 15 11 H 0.000000 12 H 2.492572 0.000000 13 C 4.572701 2.637712 0.000000 14 C 5.305083 4.658224 2.941577 0.000000 15 H 4.306965 5.012634 4.656842 2.635889 0.000000 16 H 2.458315 4.305039 5.304309 4.573147 2.495045 17 H 5.937805 5.614081 4.021634 1.080313 2.436607 18 H 6.002572 4.923722 2.699293 1.080570 3.716438 19 H 5.560281 3.717975 1.080280 2.699654 4.922287 16 17 18 19 16 H 0.000000 17 H 4.766158 0.000000 18 H 5.560731 1.800557 0.000000 19 H 6.002062 3.722057 2.081059 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): 1.1933753 0.7660787 0.7048299 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 330.2103905159 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000523 0.000093 0.000477 Rot= 1.000000 -0.000011 0.000063 0.000005 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) = -0.127214080766E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.12D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.78D-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 16 0.000488603 -0.000061350 -0.000489860 2 8 0.000373526 -0.000116275 -0.000353311 3 8 0.000190102 -0.000002710 -0.000098635 4 6 -0.000108025 0.000006568 0.000111373 5 6 -0.000022077 0.000016562 0.000055083 6 6 -0.000070689 0.000019149 0.000074308 7 6 -0.000129858 0.000019088 0.000118460 8 6 -0.000255733 0.000026295 0.000197458 9 6 -0.000239906 0.000038993 0.000192048 10 1 -0.000001252 0.000000547 0.000004482 11 1 -0.000006381 -0.000000605 0.000008955 12 1 0.000009798 -0.000003854 0.000005318 13 6 -0.000067552 0.000022122 0.000065336 14 6 -0.000080953 0.000015305 0.000059068 15 1 -0.000034225 0.000006683 0.000016003 16 1 -0.000031333 0.000001836 0.000015895 17 1 -0.000012189 0.000001621 0.000005599 18 1 0.000007217 0.000006082 0.000005006 19 1 -0.000009074 0.000003945 0.000007415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489860 RMS 0.000138940 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012503930 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81379 # 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 16 0 1.949307 -0.231842 -0.788581 2 8 0 1.506637 0.671365 -1.771234 3 8 0 2.071526 -1.622780 -0.619297 4 6 0 -0.722171 2.131876 0.793646 5 6 0 -1.498206 1.548398 -0.139754 6 6 0 -1.732719 0.093846 -0.168822 7 6 0 -1.091280 -0.718212 0.899039 8 6 0 -0.252072 -0.001959 1.875740 9 6 0 -0.078920 1.333122 1.830013 10 1 0 -2.957034 0.133359 -1.919725 11 1 0 -0.547903 3.206374 0.808820 12 1 0 -1.981429 2.132088 -0.924328 13 6 0 -2.491579 -0.447000 -1.136575 14 6 0 -1.250651 -2.048687 0.995796 15 1 0 0.217218 -0.612219 2.647962 16 1 0 0.535009 1.860800 2.558121 17 1 0 -0.782604 -2.649814 1.761718 18 1 0 -1.852159 -2.631906 0.313390 19 1 0 -2.696979 -1.504477 -1.217581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406182 0.000000 3 O 1.406521 2.628528 0.000000 4 C 3.902230 3.698552 4.888619 0.000000 5 C 3.933901 3.529872 4.798887 1.346815 0.000000 6 C 3.747998 3.659874 4.197858 2.470045 1.473623 7 C 3.511380 3.976237 3.623111 2.875823 2.526303 8 C 3.463744 4.104490 3.775100 2.438273 2.831726 9 C 3.663311 3.990099 4.400102 1.458025 2.437354 10 H 5.048271 4.498428 5.482842 4.043645 2.701632 11 H 4.539723 4.159818 5.676413 1.088644 2.133483 12 H 4.588822 3.875251 5.533401 2.130063 1.090759 13 C 4.459693 4.199912 4.740460 3.675209 2.441733 14 C 4.089579 4.760018 3.718438 4.218681 3.780183 15 H 3.867124 4.779067 3.890331 3.442528 3.922028 16 H 4.192827 4.593705 4.959052 2.183427 3.392651 17 H 4.451286 5.362145 3.856175 4.879075 4.663975 18 H 4.628800 5.151579 4.157348 4.919466 4.219664 19 H 4.836488 4.765628 4.807347 4.600866 3.452364 6 7 8 9 10 6 C 0.000000 7 C 1.487014 0.000000 8 C 2.526209 1.473510 0.000000 9 C 2.875100 2.469728 1.347039 0.000000 10 H 2.136859 3.485921 4.662691 4.876833 0.000000 11 H 3.470938 3.963052 3.394000 2.184457 4.763643 12 H 2.187939 3.498750 3.922400 3.441552 2.436707 13 C 1.343476 2.485582 3.779880 4.217867 1.080180 14 C 2.485794 1.343475 2.441425 3.674984 4.021608 15 H 3.497865 2.186809 1.090402 2.130983 5.612088 16 H 3.962440 3.471119 2.134247 1.088804 5.935446 17 H 3.486742 2.137891 2.702887 4.045196 5.101687 18 H 2.770653 2.141062 3.452222 4.600648 3.722128 19 H 2.141104 2.770661 4.219451 4.918742 1.800872 11 12 13 14 15 11 H 0.000000 12 H 2.492567 0.000000 13 C 4.572700 2.637612 0.000000 14 C 5.305138 4.658304 2.941481 0.000000 15 H 4.306914 5.012637 4.656995 2.635856 0.000000 16 H 2.458316 4.305056 5.304427 4.573131 2.494972 17 H 5.937848 5.614144 4.021577 1.080304 2.436569 18 H 6.002670 4.923850 2.699087 1.080571 3.716408 19 H 5.560301 3.717878 1.080282 2.699457 4.922509 16 17 18 19 16 H 0.000000 17 H 4.766130 0.000000 18 H 5.560737 1.800533 0.000000 19 H 6.002229 3.721941 2.080550 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): 1.1918005 0.7589392 0.6994779 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 329.8020640691 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000514 0.000089 0.000481 Rot= 1.000000 -0.000010 0.000066 0.000007 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) = -0.127950703589E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.52D-09 Max=8.59D-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 16 0.000429189 -0.000048295 -0.000453763 2 8 0.000350356 -0.000111820 -0.000330718 3 8 0.000182658 -0.000000388 -0.000096209 4 6 -0.000093487 0.000002059 0.000102205 5 6 -0.000009094 0.000014137 0.000047993 6 6 -0.000061700 0.000017499 0.000068916 7 6 -0.000119757 0.000016850 0.000112828 8 6 -0.000244518 0.000023368 0.000187698 9 6 -0.000227452 0.000037186 0.000180233 10 1 -0.000000797 0.000000208 0.000004425 11 1 -0.000004846 -0.000001304 0.000008247 12 1 0.000011659 -0.000004996 0.000005895 13 6 -0.000062619 0.000020296 0.000062271 14 6 -0.000072718 0.000014010 0.000054284 15 1 -0.000034046 0.000007140 0.000013932 16 1 -0.000030755 0.000001465 0.000013995 17 1 -0.000011625 0.000001557 0.000004885 18 1 0.000008358 0.000006640 0.000005553 19 1 -0.000008806 0.000004389 0.000007330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453763 RMS 0.000128336 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015261576 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11889 # 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 16 0 1.958425 -0.232907 -0.798124 2 8 0 1.521587 0.667125 -1.786238 3 8 0 2.079634 -1.623211 -0.623435 4 6 0 -0.727331 2.132664 0.799337 5 6 0 -1.498837 1.548845 -0.137586 6 6 0 -1.736264 0.094744 -0.165010 7 6 0 -1.098444 -0.717122 0.905161 8 6 0 -0.266094 -0.000154 1.887177 9 6 0 -0.091759 1.334738 1.841074 10 1 0 -2.958091 0.134442 -1.917667 11 1 0 -0.551378 3.206908 0.813661 12 1 0 -1.976504 2.131959 -0.925989 13 6 0 -2.495164 -0.445776 -1.132920 14 6 0 -1.254680 -2.048175 0.999061 15 1 0 0.197712 -0.609800 2.663177 16 1 0 0.517468 1.862875 2.572779 17 1 0 -0.789389 -2.649138 1.766776 18 1 0 -1.850626 -2.632067 0.312361 19 1 0 -2.703327 -1.502837 -1.212317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406149 0.000000 3 O 1.406468 2.628529 0.000000 4 C 3.919323 3.727015 4.899993 0.000000 5 C 3.945075 3.552246 4.806604 1.346808 0.000000 6 C 3.762833 3.683693 4.209822 2.470027 1.473612 7 C 3.532718 4.003041 3.641124 2.875796 2.526310 8 C 3.494782 4.139450 3.799990 2.438246 2.831733 9 C 3.691359 4.025667 4.420206 1.458031 2.437377 10 H 5.055735 4.513152 5.490269 4.043674 2.701601 11 H 4.552943 4.184156 5.684850 1.088653 2.133477 12 H 4.592669 3.888754 5.535802 2.130067 1.090765 13 C 4.471225 4.218964 4.751284 3.675215 2.441694 14 C 4.104768 4.778955 3.732391 4.218697 3.780229 15 H 3.901636 4.814611 3.920517 3.442486 3.922027 16 H 4.222753 4.630238 4.980857 2.183439 3.392665 17 H 4.468485 5.381646 3.872586 4.879080 4.664008 18 H 4.636595 5.163391 4.164187 4.919512 4.219742 19 H 4.849351 4.784142 4.820580 4.600889 3.452333 6 7 8 9 10 6 C 0.000000 7 C 1.487013 0.000000 8 C 2.526238 1.473501 0.000000 9 C 2.875128 2.469713 1.347017 0.000000 10 H 2.136877 3.485945 4.662811 4.876957 0.000000 11 H 3.470925 3.963038 3.393975 2.184456 4.763662 12 H 2.187933 3.498766 3.922411 3.441579 2.436599 13 C 1.343481 2.485604 3.779989 4.217965 1.080177 14 C 2.485776 1.343476 2.441402 3.674980 4.021533 15 H 3.497898 2.186815 1.090395 2.130933 5.612230 16 H 3.962459 3.471095 2.134220 1.088796 5.935579 17 H 3.486726 2.137892 2.702860 4.045180 5.101638 18 H 2.770642 2.141075 3.452210 4.600665 3.721972 19 H 2.141104 2.770687 4.219599 4.918874 1.800863 11 12 13 14 15 11 H 0.000000 12 H 2.492565 0.000000 13 C 4.572700 2.637527 0.000000 14 C 5.305177 4.658366 2.941398 0.000000 15 H 4.306867 5.012641 4.657128 2.635840 0.000000 16 H 2.458323 4.305076 5.304528 4.573118 2.494901 17 H 5.937875 5.614189 4.021530 1.080296 2.436556 18 H 6.002747 4.923952 2.698913 1.080572 3.716395 19 H 5.560321 3.717795 1.080284 2.699289 4.922702 16 17 18 19 16 H 0.000000 17 H 4.766107 0.000000 18 H 5.560742 1.800510 0.000000 19 H 6.002373 3.721849 2.080121 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): 1.1902759 0.7519632 0.6942328 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 329.3999886894 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000504 0.000085 0.000484 Rot= 1.000000 -0.000009 0.000068 0.000008 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) = -0.128636574202E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.40D-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 16 0.000372776 -0.000036164 -0.000419939 2 8 0.000329285 -0.000108134 -0.000308331 3 8 0.000175581 0.000001454 -0.000093462 4 6 -0.000080375 -0.000002124 0.000093924 5 6 0.000002076 0.000012009 0.000041967 6 6 -0.000053525 0.000016108 0.000063830 7 6 -0.000110001 0.000014786 0.000107290 8 6 -0.000233214 0.000020647 0.000177650 9 6 -0.000215314 0.000035660 0.000168297 10 1 -0.000000393 -0.000000119 0.000004381 11 1 -0.000003485 -0.000002005 0.000007659 12 1 0.000013284 -0.000006137 0.000006665 13 6 -0.000057869 0.000018640 0.000059194 14 6 -0.000064794 0.000012986 0.000049597 15 1 -0.000033797 0.000007637 0.000011721 16 1 -0.000030161 0.000001117 0.000012035 17 1 -0.000011050 0.000001507 0.000004161 18 1 0.000009444 0.000007239 0.000006160 19 1 -0.000008467 0.000004892 0.000007200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419939 RMS 0.000118408 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018509473 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42399 # 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 16 0 1.966940 -0.233881 -0.807516 2 8 0 1.536626 0.662857 -1.801439 3 8 0 2.088007 -1.623504 -0.627753 4 6 0 -0.732095 2.133356 0.804901 5 6 0 -1.498881 1.549180 -0.135659 6 6 0 -1.739587 0.095595 -0.161239 7 6 0 -1.105565 -0.716070 0.911338 8 6 0 -0.280409 0.001648 1.898850 9 6 0 -0.104737 1.336329 1.852299 10 1 0 -2.958985 0.135522 -1.915603 11 1 0 -0.554214 3.207305 0.818244 12 1 0 -1.970583 2.131663 -0.928119 13 6 0 -2.498714 -0.444547 -1.129186 14 6 0 -1.258507 -2.047711 1.002290 15 1 0 0.177520 -0.607336 2.678843 16 1 0 0.499537 1.864952 2.587739 17 1 0 -0.796105 -2.648503 1.771873 18 1 0 -1.848607 -2.632295 0.311144 19 1 0 -2.709952 -1.501133 -1.206789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406127 0.000000 3 O 1.406423 2.628499 0.000000 4 C 3.935541 3.755325 4.911158 0.000000 5 C 3.955075 3.574171 4.813923 1.346802 0.000000 6 C 3.776846 3.707507 4.221779 2.470008 1.473603 7 C 3.553485 4.030108 3.659392 2.875767 2.526313 8 C 3.525686 4.175039 3.825472 2.438221 2.831741 9 C 3.719142 4.061703 4.440653 1.458037 2.437401 10 H 5.062515 4.527873 5.497715 4.043702 2.701580 11 H 4.565203 4.208155 5.692887 1.088662 2.133472 12 H 4.595044 3.901357 5.537477 2.130074 1.090771 13 C 4.482178 4.238188 4.762289 3.675218 2.441662 14 C 4.119330 4.798004 3.746485 4.218696 3.780256 15 H 3.936520 4.851132 3.951726 3.442448 3.922028 16 H 4.252779 4.667491 5.003194 2.183453 3.392681 17 H 4.485316 5.401416 3.889335 4.879068 4.664024 18 H 4.643510 5.175020 4.170866 4.919535 4.219796 19 H 4.861961 4.803112 4.834323 4.600905 3.452308 6 7 8 9 10 6 C 0.000000 7 C 1.487012 0.000000 8 C 2.526261 1.473493 0.000000 9 C 2.875151 2.469697 1.346997 0.000000 10 H 2.136895 3.485968 4.662911 4.877064 0.000000 11 H 3.470913 3.963019 3.393953 2.184456 4.763685 12 H 2.187930 3.498777 3.922423 3.441607 2.436522 13 C 1.343484 2.485624 3.780076 4.218045 1.080176 14 C 2.485759 1.343478 2.441386 3.674973 4.021472 15 H 3.497924 2.186825 1.090389 2.130886 5.612346 16 H 3.962472 3.471073 2.134195 1.088789 5.935688 17 H 3.486711 2.137893 2.702844 4.045163 5.101600 18 H 2.770634 2.141089 3.452204 4.600676 3.721847 19 H 2.141103 2.770712 4.219718 4.918979 1.800854 11 12 13 14 15 11 H 0.000000 12 H 2.492567 0.000000 13 C 4.572701 2.637463 0.000000 14 C 5.305195 4.658401 2.941333 0.000000 15 H 4.306825 5.012647 4.657232 2.635845 0.000000 16 H 2.458335 4.305100 5.304605 4.573106 2.494835 17 H 5.937879 5.614209 4.021498 1.080289 2.436576 18 H 6.002793 4.924017 2.698783 1.080574 3.716403 19 H 5.560338 3.717732 1.080286 2.699162 4.922855 16 17 18 19 16 H 0.000000 17 H 4.766089 0.000000 18 H 5.560746 1.800487 0.000000 19 H 6.002482 3.721786 2.079798 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): 1.1888117 0.7451538 0.6890966 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 329.0044459045 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000494 0.000081 0.000486 Rot= 1.000000 -0.000008 0.000070 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) = -0.129274593552E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-09 Max=8.22D-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 16 0.000319864 -0.000025089 -0.000388634 2 8 0.000309904 -0.000105128 -0.000285994 3 8 0.000168760 0.000003009 -0.000090461 4 6 -0.000068586 -0.000005998 0.000086462 5 6 0.000011615 0.000010140 0.000036863 6 6 -0.000046111 0.000014956 0.000059037 7 6 -0.000100622 0.000012881 0.000101898 8 6 -0.000221961 0.000018126 0.000167448 9 6 -0.000203568 0.000034399 0.000156357 10 1 -0.000000033 -0.000000430 0.000004347 11 1 -0.000002289 -0.000002708 0.000007183 12 1 0.000014696 -0.000007273 0.000007599 13 6 -0.000053322 0.000017135 0.000056133 14 6 -0.000057215 0.000012217 0.000045035 15 1 -0.000033496 0.000008171 0.000009401 16 1 -0.000029565 0.000000793 0.000010036 17 1 -0.000010476 0.000001470 0.000003434 18 1 0.000010475 0.000007883 0.000006823 19 1 -0.000008068 0.000005445 0.000007032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388634 RMS 0.000109180 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022292648 at pt 101 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72909 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.974814 -0.234773 -0.816746 2 8 0 1.551765 0.658563 -1.816816 3 8 0 2.096659 -1.623669 -0.632245 4 6 0 -0.736468 2.133955 0.810340 5 6 0 -1.498350 1.549408 -0.133960 6 6 0 -1.742686 0.096402 -0.157511 7 6 0 -1.112630 -0.715052 0.917559 8 6 0 -0.295001 0.003450 1.910734 9 6 0 -0.117844 1.337899 1.863665 10 1 0 -2.959719 0.136603 -1.913530 11 1 0 -0.556424 3.207566 0.822583 12 1 0 -1.963693 2.131197 -0.930685 13 6 0 -2.502224 -0.443308 -1.125380 14 6 0 -1.262105 -2.047291 1.005474 15 1 0 0.156664 -0.604822 2.694917 16 1 0 0.481231 1.867041 2.602966 17 1 0 -0.802718 -2.647905 1.776990 18 1 0 -1.846078 -2.632585 0.309736 19 1 0 -2.716837 -1.499359 -1.201014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406115 0.000000 3 O 1.406385 2.628440 0.000000 4 C 3.950864 3.783482 4.922133 0.000000 5 C 3.963883 3.595666 4.820871 1.346797 0.000000 6 C 3.789997 3.731317 4.233744 2.469987 1.473594 7 C 3.573624 4.057416 3.677908 2.875732 2.526312 8 C 3.556397 4.211217 3.851531 2.438198 2.831750 9 C 3.746614 4.098174 4.461442 1.458045 2.437424 10 H 5.068578 4.542608 5.505199 4.043727 2.701572 11 H 4.576490 4.231821 5.700544 1.088672 2.133469 12 H 4.595937 3.913097 5.538461 2.130084 1.090777 13 C 4.492507 4.257586 4.773486 3.675213 2.441638 14 C 4.133201 4.817139 3.760701 4.218672 3.780260 15 H 3.971698 4.888577 3.983922 3.442414 3.922030 16 H 4.282854 4.705415 5.026057 2.183470 3.392697 17 H 4.501706 5.421417 3.906387 4.879035 4.664018 18 H 4.649482 5.186445 4.177370 4.919527 4.219816 19 H 4.874263 4.822531 4.848577 4.600911 3.452289 6 7 8 9 10 6 C 0.000000 7 C 1.487012 0.000000 8 C 2.526277 1.473486 0.000000 9 C 2.875166 2.469681 1.346979 0.000000 10 H 2.136911 3.485990 4.662988 4.877148 0.000000 11 H 3.470900 3.962994 3.393932 2.184459 4.763713 12 H 2.187929 3.498778 3.922436 3.441638 2.436485 13 C 1.343486 2.485642 3.780135 4.218099 1.080176 14 C 2.485742 1.343478 2.441378 3.674961 4.021427 15 H 3.497942 2.186838 1.090385 2.130844 5.612428 16 H 3.962475 3.471051 2.134172 1.088783 5.935764 17 H 3.486697 2.137893 2.702841 4.045145 5.101576 18 H 2.770628 2.141104 3.452205 4.600677 3.721762 19 H 2.141103 2.770735 4.219799 4.919051 1.800846 11 12 13 14 15 11 H 0.000000 12 H 2.492574 0.000000 13 C 4.572700 2.637423 0.000000 14 C 5.305183 4.658401 2.941292 0.000000 15 H 4.306789 5.012655 4.657300 2.635876 0.000000 16 H 2.458353 4.305128 5.304648 4.573095 2.494775 17 H 5.937853 5.614195 4.021482 1.080282 2.436636 18 H 6.002798 4.924033 2.698707 1.080576 3.716435 19 H 5.560349 3.717694 1.080288 2.699086 4.922955 16 17 18 19 16 H 0.000000 17 H 4.766078 0.000000 18 H 5.560747 1.800464 0.000000 19 H 6.002546 3.721763 2.079612 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): 1.1874176 0.7385140 0.6840710 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 328.6157599587 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000482 0.000078 0.000487 Rot= 1.000000 -0.000007 0.000072 0.000012 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) = -0.129867626483E-01 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.30D-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=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.22D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.30D-09 Max=8.04D-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 16 0.000270890 -0.000015252 -0.000360037 2 8 0.000291859 -0.000102670 -0.000263625 3 8 0.000162094 0.000004475 -0.000087261 4 6 -0.000058031 -0.000009586 0.000079757 5 6 0.000019698 0.000008513 0.000032564 6 6 -0.000039416 0.000014009 0.000054525 7 6 -0.000091668 0.000011113 0.000096696 8 6 -0.000210890 0.000015792 0.000157227 9 6 -0.000192283 0.000033393 0.000144517 10 1 0.000000287 -0.000000728 0.000004319 11 1 -0.000001244 -0.000003410 0.000006807 12 1 0.000015913 -0.000008397 0.000008667 13 6 -0.000048989 0.000015765 0.000053118 14 6 -0.000050017 0.000011703 0.000040630 15 1 -0.000033157 0.000008739 0.000006992 16 1 -0.000028977 0.000000490 0.000008015 17 1 -0.000009907 0.000001442 0.000002713 18 1 0.000011457 0.000008568 0.000007539 19 1 -0.000007618 0.000006040 0.000006835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360037 RMS 0.000100665 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026658587 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03419 # 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 16 0 1.982023 -0.235592 -0.825810 2 8 0 1.567006 0.654248 -1.832336 3 8 0 2.105598 -1.623713 -0.636902 4 6 0 -0.740456 2.134464 0.815656 5 6 0 -1.497255 1.549528 -0.132476 6 6 0 -1.745561 0.097168 -0.153829 7 6 0 -1.119625 -0.714066 0.923812 8 6 0 -0.309856 0.005259 1.922807 9 6 0 -0.131072 1.339453 1.875152 10 1 0 -2.960294 0.137690 -1.911451 11 1 0 -0.558019 3.207695 0.826690 12 1 0 -1.955862 2.130562 -0.933654 13 6 0 -2.505687 -0.442055 -1.121508 14 6 0 -1.265450 -2.046911 1.008601 15 1 0 0.135166 -0.602249 2.711362 16 1 0 0.462563 1.869150 2.618427 17 1 0 -0.809194 -2.647339 1.782109 18 1 0 -1.843013 -2.632932 0.308137 19 1 0 -2.723962 -1.497509 -1.195010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406111 0.000000 3 O 1.406355 2.628354 0.000000 4 C 3.965283 3.811467 4.932934 0.000000 5 C 3.971492 3.616732 4.827469 1.346792 0.000000 6 C 3.802259 3.755107 4.245730 2.469962 1.473588 7 C 3.593095 4.084926 3.696667 2.875689 2.526303 8 C 3.586867 4.247928 3.878154 2.438178 2.831760 9 C 3.773743 4.135027 4.482573 1.458054 2.437449 10 H 5.073900 4.557361 5.512738 4.043748 2.701578 11 H 4.586807 4.255143 5.707842 1.088682 2.133467 12 H 4.595352 3.923995 5.538781 2.130097 1.090783 13 C 4.502178 4.277147 4.784884 3.675200 2.441623 14 C 4.146326 4.836320 3.775016 4.218619 3.780234 15 H 4.007106 4.926879 4.017071 3.442385 3.922034 16 H 4.312942 4.743951 5.049438 2.183490 3.392715 17 H 4.517594 5.441600 3.923702 4.878975 4.663985 18 H 4.654457 5.197635 4.183677 4.919479 4.219794 19 H 4.886209 4.842380 4.863338 4.600902 3.452278 6 7 8 9 10 6 C 0.000000 7 C 1.487013 0.000000 8 C 2.526284 1.473480 0.000000 9 C 2.875171 2.469661 1.346963 0.000000 10 H 2.136926 3.486010 4.663034 4.877201 0.000000 11 H 3.470886 3.962958 3.393913 2.184464 4.763746 12 H 2.187931 3.498768 3.922450 3.441672 2.436495 13 C 1.343487 2.485658 3.780161 4.218121 1.080176 14 C 2.485725 1.343477 2.441380 3.674941 4.021403 15 H 3.497947 2.186855 1.090381 2.130807 5.612466 16 H 3.962465 3.471029 2.134152 1.088778 5.935798 17 H 3.486683 2.137893 2.702852 4.045123 5.101569 18 H 2.770624 2.141120 3.452214 4.600666 3.721725 19 H 2.141103 2.770755 4.219834 4.919078 1.800838 11 12 13 14 15 11 H 0.000000 12 H 2.492588 0.000000 13 C 4.572698 2.637414 0.000000 14 C 5.305133 4.658359 2.941278 0.000000 15 H 4.306758 5.012663 4.657323 2.635937 0.000000 16 H 2.458376 4.305160 5.304648 4.573085 2.494722 17 H 5.937788 5.614139 4.021488 1.080277 2.436743 18 H 6.002752 4.923988 2.698697 1.080578 3.716497 19 H 5.560353 3.717685 1.080291 2.699074 4.922991 16 17 18 19 16 H 0.000000 17 H 4.766074 0.000000 18 H 5.560743 1.800440 0.000000 19 H 6.002552 3.721785 2.079593 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): 1.1861035 0.7320459 0.6791574 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 328.2342819047 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000470 0.000075 0.000488 Rot= 1.000000 -0.000006 0.000074 0.000013 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) = -0.130418487553E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.98D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=7.89D-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 16 0.000226250 -0.000006830 -0.000334163 2 8 0.000274804 -0.000100585 -0.000241285 3 8 0.000155494 0.000005994 -0.000083926 4 6 -0.000048632 -0.000012906 0.000073758 5 6 0.000026488 0.000007098 0.000028965 6 6 -0.000033395 0.000013250 0.000050277 7 6 -0.000083170 0.000009463 0.000091732 8 6 -0.000200102 0.000013642 0.000147086 9 6 -0.000181530 0.000032623 0.000132876 10 1 0.000000568 -0.000001013 0.000004299 11 1 -0.000000335 -0.000004107 0.000006519 12 1 0.000016957 -0.000009509 0.000009848 13 6 -0.000044868 0.000014516 0.000050165 14 6 -0.000043237 0.000011429 0.000036407 15 1 -0.000032796 0.000009337 0.000004520 16 1 -0.000028407 0.000000209 0.000005987 17 1 -0.000009351 0.000001425 0.000002007 18 1 0.000012393 0.000009297 0.000008311 19 1 -0.000007130 0.000006666 0.000006618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334163 RMS 0.000092863 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031738267 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33929 # 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 16 0 1.988555 -0.236355 -0.834711 2 8 0 1.582336 0.649920 -1.847955 3 8 0 2.114828 -1.623647 -0.641716 4 6 0 -0.744066 2.134886 0.820851 5 6 0 -1.495608 1.549543 -0.131196 6 6 0 -1.748210 0.097897 -0.150194 7 6 0 -1.126539 -0.713107 0.930088 8 6 0 -0.324966 0.007083 1.935045 9 6 0 -0.144416 1.341001 1.886742 10 1 0 -2.960711 0.138786 -1.909365 11 1 0 -0.559012 3.207692 0.830577 12 1 0 -1.947113 2.129754 -0.937000 13 6 0 -2.509095 -0.440784 -1.117578 14 6 0 -1.268518 -2.046566 1.011663 15 1 0 0.113043 -0.599610 2.728138 16 1 0 0.443540 1.871289 2.634091 17 1 0 -0.815499 -2.646799 1.787217 18 1 0 -1.839386 -2.633330 0.306347 19 1 0 -2.731307 -1.495575 -1.188792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406115 0.000000 3 O 1.406332 2.628244 0.000000 4 C 3.978805 3.839244 4.943576 0.000000 5 C 3.977909 3.637351 4.833736 1.346788 0.000000 6 C 3.813620 3.778843 4.257742 2.469931 1.473582 7 C 3.611872 4.112586 3.715657 2.875636 2.526285 8 C 3.617069 4.285106 3.905325 2.438159 2.831773 9 C 3.800516 4.172197 4.504044 1.458066 2.437474 10 H 5.078469 4.572122 5.520344 4.043762 2.701600 11 H 4.596166 4.278096 5.714796 1.088693 2.133467 12 H 4.593301 3.934051 5.538463 2.130115 1.090789 13 C 4.511171 4.296847 4.796485 3.675175 2.441619 14 C 4.158664 4.855494 3.789400 4.218531 3.780171 15 H 4.042697 4.965962 4.051137 3.442361 3.922041 16 H 4.343020 4.783026 5.073331 2.183513 3.392732 17 H 4.532931 5.461908 3.941240 4.878881 4.663919 18 H 4.658395 5.208544 4.189760 4.919383 4.219722 19 H 4.897765 4.862628 4.878597 4.600874 3.452274 6 7 8 9 10 6 C 0.000000 7 C 1.487014 0.000000 8 C 2.526281 1.473476 0.000000 9 C 2.875164 2.469637 1.346948 0.000000 10 H 2.136940 3.486029 4.663045 4.877219 0.000000 11 H 3.470869 3.962910 3.393896 2.184471 4.763783 12 H 2.187937 3.498745 3.922465 3.441709 2.436561 13 C 1.343486 2.485670 3.780147 4.218104 1.080178 14 C 2.485707 1.343475 2.441392 3.674911 4.021404 15 H 3.497938 2.186876 1.090378 2.130775 5.612453 16 H 3.962440 3.471005 2.134135 1.088775 5.935780 17 H 3.486670 2.137892 2.702880 4.045096 5.101582 18 H 2.770622 2.141136 3.452232 4.600639 3.721744 19 H 2.141101 2.770773 4.219811 4.919051 1.800830 11 12 13 14 15 11 H 0.000000 12 H 2.492609 0.000000 13 C 4.572692 2.637441 0.000000 14 C 5.305037 4.658264 2.941299 0.000000 15 H 4.306733 5.012674 4.657292 2.636034 0.000000 16 H 2.458404 4.305196 5.304598 4.573074 2.494677 17 H 5.937677 5.614032 4.021518 1.080273 2.436905 18 H 6.002643 4.923869 2.698765 1.080580 3.716593 19 H 5.560345 3.717710 1.080293 2.699137 4.922947 16 17 18 19 16 H 0.000000 17 H 4.766077 0.000000 18 H 5.560732 1.800417 0.000000 19 H 6.002488 3.721862 2.079772 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): 1.1848791 0.7257509 0.6743561 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 327.8603703417 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000457 0.000073 0.000488 Rot= 1.000000 -0.000005 0.000076 0.000014 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) = -0.130929906808E-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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.19D-09 Max=7.75D-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 16 0.000186216 0.000000006 -0.000310943 2 8 0.000258450 -0.000098684 -0.000219085 3 8 0.000148888 0.000007698 -0.000080512 4 6 -0.000040315 -0.000015980 0.000068414 5 6 0.000032128 0.000005879 0.000025980 6 6 -0.000027997 0.000012657 0.000046289 7 6 -0.000075134 0.000007916 0.000087028 8 6 -0.000189680 0.000011655 0.000137107 9 6 -0.000171352 0.000032076 0.000121509 10 1 0.000000817 -0.000001286 0.000004281 11 1 0.000000446 -0.000004802 0.000006312 12 1 0.000017847 -0.000010607 0.000011123 13 6 -0.000040969 0.000013370 0.000047292 14 6 -0.000036912 0.000011391 0.000032406 15 1 -0.000032422 0.000009960 0.000002000 16 1 -0.000027864 -0.000000052 0.000003961 17 1 -0.000008815 0.000001416 0.000001320 18 1 0.000013281 0.000010070 0.000009133 19 1 -0.000006611 0.000007316 0.000006386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310943 RMS 0.000085752 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037562504 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64439 # 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 16 0 1.994413 -0.237076 -0.843460 2 8 0 1.597727 0.645591 -1.863621 3 8 0 2.124345 -1.623481 -0.646676 4 6 0 -0.747307 2.135226 0.825928 5 6 0 -1.493422 1.549453 -0.130111 6 6 0 -1.750632 0.098591 -0.146611 7 6 0 -1.133362 -0.712170 0.936376 8 6 0 -0.340321 0.008928 1.947428 9 6 0 -0.157875 1.342548 1.898415 10 1 0 -2.960969 0.139894 -1.907277 11 1 0 -0.559419 3.207562 0.834254 12 1 0 -1.937468 2.128771 -0.940694 13 6 0 -2.512442 -0.439490 -1.113597 14 6 0 -1.271290 -2.046248 1.014655 15 1 0 0.090308 -0.596894 2.745210 16 1 0 0.424166 1.873471 2.649929 17 1 0 -0.821606 -2.646278 1.792300 18 1 0 -1.835175 -2.633772 0.304369 19 1 0 -2.738852 -1.493551 -1.182376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406126 0.000000 3 O 1.406316 2.628111 0.000000 4 C 3.991454 3.866765 4.954071 0.000000 5 C 3.983158 3.657489 4.839688 1.346785 0.000000 6 C 3.824085 3.802477 4.269782 2.469895 1.473577 7 C 3.629946 4.140332 3.734862 2.875570 2.526257 8 C 3.646992 4.322668 3.933028 2.438143 2.831789 9 C 3.826936 4.209609 4.525853 1.458079 2.437501 10 H 5.082285 4.586866 5.528021 4.043768 2.701642 11 H 4.604597 4.300640 5.721426 1.088704 2.133469 12 H 4.589813 3.943250 5.537524 2.130137 1.090795 13 C 4.519478 4.316645 4.808289 3.675136 2.441626 14 C 4.170192 4.874600 3.803825 4.218401 3.780066 15 H 4.078435 5.005737 4.086083 3.442342 3.922050 16 H 4.373083 4.822559 5.097734 2.183539 3.392750 17 H 4.547685 5.482274 3.958957 4.878747 4.663813 18 H 4.661267 5.219121 4.195590 4.919230 4.219590 19 H 4.908909 4.883231 4.894338 4.600822 3.452279 6 7 8 9 10 6 C 0.000000 7 C 1.487016 0.000000 8 C 2.526266 1.473473 0.000000 9 C 2.875142 2.469608 1.346935 0.000000 10 H 2.136952 3.486047 4.663014 4.877192 0.000000 11 H 3.470849 3.962845 3.393880 2.184480 4.763824 12 H 2.187946 3.498704 3.922482 3.441750 2.436692 13 C 1.343483 2.485680 3.780088 4.218040 1.080180 14 C 2.485687 1.343471 2.441417 3.674870 4.021432 15 H 3.497912 2.186902 1.090375 2.130749 5.612378 16 H 3.962397 3.470980 2.134121 1.088772 5.935702 17 H 3.486656 2.137889 2.702928 4.045063 5.101617 18 H 2.770620 2.141151 3.452260 4.600592 3.721829 19 H 2.141099 2.770788 4.219724 4.918961 1.800822 11 12 13 14 15 11 H 0.000000 12 H 2.492640 0.000000 13 C 4.572681 2.637509 0.000000 14 C 5.304887 4.658108 2.941358 0.000000 15 H 4.306713 5.012686 4.657196 2.636171 0.000000 16 H 2.458437 4.305238 5.304487 4.573062 2.494643 17 H 5.937511 5.613866 4.021576 1.080269 2.437130 18 H 6.002459 4.923664 2.698924 1.080582 3.716728 19 H 5.560323 3.717774 1.080295 2.699288 4.922812 16 17 18 19 16 H 0.000000 17 H 4.766090 0.000000 18 H 5.560712 1.800393 0.000000 19 H 6.002340 3.722003 2.080179 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): 1.1837536 0.7196289 0.6696663 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 327.4943598195 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000443 0.000071 0.000487 Rot= 1.000000 -0.000005 0.000077 0.000015 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) = -0.131404488357E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.15D-09 Max=7.62D-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 16 0.000150955 0.000005111 -0.000290161 2 8 0.000242536 -0.000096731 -0.000197236 3 8 0.000142225 0.000009641 -0.000077072 4 6 -0.000033011 -0.000018833 0.000063673 5 6 0.000036734 0.000004848 0.000023545 6 6 -0.000023186 0.000012209 0.000042541 7 6 -0.000067584 0.000006473 0.000082613 8 6 -0.000179687 0.000009821 0.000127340 9 6 -0.000161751 0.000031739 0.000110468 10 1 0.000001035 -0.000001550 0.000004272 11 1 0.000001112 -0.000005490 0.000006172 12 1 0.000018604 -0.000011692 0.000012480 13 6 -0.000037279 0.000012309 0.000044501 14 6 -0.000031061 0.000011566 0.000028645 15 1 -0.000032037 0.000010594 -0.000000532 16 1 -0.000027353 -0.000000301 0.000001942 17 1 -0.000008313 0.000001416 0.000000666 18 1 0.000014126 0.000010884 0.000010005 19 1 -0.000006064 0.000007987 0.000006138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290161 RMS 0.000079292 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044127234 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94949 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 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 16 0 1.568247 -0.125658 -0.414165 2 8 0 0.728449 0.819452 -1.190676 3 8 0 1.831440 -1.514637 -0.616003 4 6 0 -0.436936 2.052604 0.597851 5 6 0 -0.926645 1.380251 -0.532101 6 6 0 -1.466266 0.000852 -0.374771 7 6 0 -0.824316 -0.803129 0.698707 8 6 0 0.235155 -0.102984 1.457931 9 6 0 0.169292 1.283629 1.599824 10 1 0 -2.905866 0.144895 -1.946228 11 1 0 -0.390947 3.135530 0.621607 12 1 0 -1.225676 1.935789 -1.423790 13 6 0 -2.453543 -0.445650 -1.162364 14 6 0 -1.167879 -2.069496 0.976231 15 1 0 0.778420 -0.701753 2.189617 16 1 0 0.689522 1.777085 2.421490 17 1 0 -0.697534 -2.654474 1.752698 18 1 0 -1.933701 -2.612890 0.443858 19 1 0 -2.878843 -1.436895 -1.078895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.483733 0.000000 3 O 1.428031 2.644770 0.000000 4 C 3.128859 2.465282 4.398202 0.000000 5 C 2.916532 1.867499 3.999306 1.403092 0.000000 6 C 3.037405 2.480440 3.637275 2.493030 1.489525 7 C 2.724299 2.934896 3.047581 2.883651 2.508487 8 C 2.298346 2.847692 2.973567 2.416195 2.740437 9 C 2.828306 2.883576 3.937375 1.400994 2.399067 10 H 4.736887 3.772815 5.192842 4.025830 2.728218 11 H 3.942919 3.146686 5.300447 1.084163 2.167723 12 H 3.615925 2.262555 4.680162 2.173198 1.092315 13 C 4.103290 3.424377 4.449980 3.661466 2.462227 14 C 3.632917 4.078917 3.440784 4.203469 3.772799 15 H 2.781257 3.707148 3.105018 3.405479 3.827497 16 H 3.526121 3.737154 4.622313 2.161128 3.390159 17 H 4.027898 4.771272 3.647696 4.853675 4.642392 18 H 4.380201 4.641090 4.062727 4.902127 4.232237 19 H 4.683782 4.256308 4.733612 4.577225 3.470788 6 7 8 9 10 6 C 0.000000 7 C 1.486889 0.000000 8 C 2.502881 1.479562 0.000000 9 C 2.866983 2.480691 1.395409 0.000000 10 H 2.136042 3.496752 4.638508 4.829886 0.000000 11 H 3.460533 3.963179 3.402854 2.168021 4.675735 12 H 2.214116 3.488231 3.820332 3.393154 2.510634 13 C 1.339545 2.499151 3.769942 4.183223 1.080640 14 C 2.490096 1.341171 2.463272 3.663378 4.057695 15 H 3.479706 2.191313 1.090424 2.158850 5.603212 16 H 3.952405 3.452129 2.160915 1.090538 5.887939 17 H 3.488241 2.134115 2.732563 4.035271 5.137630 18 H 2.778541 2.137970 3.468704 4.576210 3.776637 19 H 2.135013 2.789732 4.232232 4.885480 1.804177 11 12 13 14 15 11 H 0.000000 12 H 2.513921 0.000000 13 C 4.501300 2.692072 0.000000 14 C 5.274626 4.669663 2.977146 0.000000 15 H 4.307065 4.902014 4.663362 2.670413 0.000000 16 H 2.500473 4.298761 5.259602 4.509423 2.491246 17 H 5.907411 5.607096 4.057099 1.079965 2.486455 18 H 5.954495 4.967886 2.747201 1.079436 3.749096 19 H 5.476167 3.771858 1.081857 2.747931 4.959756 16 17 18 19 16 H 0.000000 17 H 4.691474 0.000000 18 H 5.483084 1.800806 0.000000 19 H 5.942692 3.776046 2.143603 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): 1.2977002 1.1074300 0.9396266 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 349.8918116336 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= 0.018473 -0.004419 -0.014417 Rot= 0.999996 0.000922 -0.002613 0.000954 Ang= 0.34 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) = 0.907711040747E-02 A.U. after 19 cycles NFock= 18 Conv=0.52D-08 -V/T= 1.0003 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.88D-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 16 -0.001614053 0.000005245 0.004330992 2 8 -0.006072854 0.002692772 0.001541581 3 8 -0.000636563 0.000032474 -0.000081936 4 6 0.001064679 0.000001423 0.001308389 5 6 0.005377708 -0.002592736 -0.003303692 6 6 -0.000002938 -0.000369541 -0.000207384 7 6 0.000040516 -0.000177305 0.000055780 8 6 0.002860211 -0.001049079 -0.003509598 9 6 -0.000264669 0.001367121 -0.000538621 10 1 0.000027801 0.000002040 -0.000019022 11 1 -0.000318631 -0.000081830 0.000072941 12 1 0.000146799 -0.000020538 -0.000101051 13 6 -0.000150688 0.000216947 0.000121184 14 6 -0.000113633 -0.000010691 0.000180215 15 1 0.000048702 0.000025904 -0.000087367 16 1 -0.000279430 -0.000107805 0.000122743 17 1 0.000011141 -0.000005850 -0.000000007 18 1 -0.000038409 0.000007109 0.000047958 19 1 -0.000085689 0.000064341 0.000066894 ------------------------------------------------------------------- Cartesian Forces: Max 0.006072854 RMS 0.001579142 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 = 0.000007430 at pt 40 Maximum DWI gradient std dev = 0.048481336 at pt 29 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.30506 # 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 16 0 1.565390 -0.125237 -0.407312 2 8 0 0.708950 0.827715 -1.185262 3 8 0 1.829429 -1.514820 -0.616303 4 6 0 -0.432824 2.051939 0.602323 5 6 0 -0.902844 1.369753 -0.545363 6 6 0 -1.466066 -0.000821 -0.375385 7 6 0 -0.824433 -0.803825 0.698966 8 6 0 0.247583 -0.106216 1.442678 9 6 0 0.168213 1.288228 1.597469 10 1 0 -2.904517 0.144942 -1.947752 11 1 0 -0.407302 3.135124 0.625739 12 1 0 -1.214652 1.933035 -1.428921 13 6 0 -2.454409 -0.444867 -1.162042 14 6 0 -1.168455 -2.069718 0.976934 15 1 0 0.781611 -0.700642 2.184685 16 1 0 0.676974 1.773367 2.431001 17 1 0 -0.696860 -2.654877 1.752421 18 1 0 -1.935575 -2.612637 0.446269 19 1 0 -2.883591 -1.434443 -1.075297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.498938 0.000000 3 O 1.429802 2.658319 0.000000 4 C 3.122871 2.449047 4.395977 0.000000 5 C 2.888985 1.816908 3.973803 1.415443 0.000000 6 C 3.034176 2.464359 3.634628 2.497464 1.491505 7 C 2.719483 2.926347 3.046052 2.884110 2.505783 8 C 2.271440 2.826864 2.953948 2.413874 2.730252 9 C 2.822966 2.871944 3.939227 1.390977 2.396985 10 H 4.735612 3.755624 5.190165 4.030978 2.733780 11 H 3.948249 3.138452 5.307318 1.083739 2.175678 12 H 3.606773 2.231893 4.670598 2.179758 1.093245 13 C 4.102507 3.409816 4.449034 3.665219 2.465866 14 C 3.629195 4.073680 3.440004 4.203516 3.770664 15 H 2.768365 3.701040 3.099410 3.399328 3.817995 16 H 3.528456 3.738000 4.628865 2.157156 3.393741 17 H 4.022598 4.768095 3.645918 4.852480 4.638953 18 H 4.378643 4.635885 4.063191 4.903151 4.231938 19 H 4.685473 4.246858 4.736000 4.579905 3.473861 6 7 8 9 10 6 C 0.000000 7 C 1.486855 0.000000 8 C 2.500611 1.479523 0.000000 9 C 2.867868 2.483816 1.405252 0.000000 10 H 2.136054 3.497431 4.636145 4.828806 0.000000 11 H 3.457945 3.961652 3.406252 2.164834 4.669061 12 H 2.216517 3.488636 3.813497 3.389267 2.514380 13 C 1.338965 2.499805 3.768291 4.182902 1.080654 14 C 2.489513 1.340933 2.465244 3.667090 4.058623 15 H 3.477895 2.190293 1.090459 2.162564 5.601749 16 H 3.951730 3.449071 2.166562 1.090401 5.886623 17 H 3.487584 2.133643 2.735614 4.039856 5.138484 18 H 2.777973 2.137824 3.470038 4.579076 3.778152 19 H 2.134134 2.790308 4.231860 4.885706 1.804460 11 12 13 14 15 11 H 0.000000 12 H 2.513654 0.000000 13 C 4.494791 2.694929 0.000000 14 C 5.271914 4.670365 2.978093 0.000000 15 H 4.307776 4.896884 4.662384 2.671290 0.000000 16 H 2.507791 4.301482 5.257003 4.504356 2.488441 17 H 5.905706 5.606958 4.057982 1.079904 2.488325 18 H 5.950176 4.969829 2.748650 1.079277 3.749789 19 H 5.468682 3.774960 1.082120 2.748985 4.959803 16 17 18 19 16 H 0.000000 17 H 4.685854 0.000000 18 H 5.477373 1.800620 0.000000 19 H 5.938165 3.777200 2.145236 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): 1.2994145 1.1124951 0.9421490 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 350.1682584579 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000205 -0.000029 0.000093 Rot= 1.000000 -0.000021 0.000043 -0.000032 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) = 0.754412849989E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0002 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=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.18D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.75D-06 Max=8.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.21D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 16 -0.003615372 0.000306263 0.009641642 2 8 -0.013471689 0.005910671 0.003335962 3 8 -0.001393989 -0.000119071 -0.000198304 4 6 0.002057795 -0.000092064 0.002283917 5 6 0.012129940 -0.005493815 -0.006922436 6 6 0.000027624 -0.000800435 -0.000347690 7 6 -0.000118452 -0.000388203 0.000135472 8 6 0.006398957 -0.001877111 -0.007842313 9 6 -0.000407932 0.002490339 -0.000957445 10 1 0.000064553 -0.000000714 -0.000057547 11 1 -0.000726500 -0.000101533 0.000169731 12 1 0.000438794 -0.000119324 -0.000186049 13 6 -0.000402037 0.000408915 0.000203872 14 6 -0.000272616 -0.000076393 0.000376715 15 1 0.000144945 0.000058162 -0.000226441 16 1 -0.000600709 -0.000213115 0.000354254 17 1 0.000031639 -0.000022461 -0.000008956 18 1 -0.000087340 0.000009672 0.000098002 19 1 -0.000197609 0.000120217 0.000147614 ------------------------------------------------------------------- Cartesian Forces: Max 0.013471689 RMS 0.003470889 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 = 0.000004296 at pt 70 Maximum DWI gradient std dev = 0.011364865 at pt 67 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.61010 # 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 16 0 1.562828 -0.124978 -0.400243 2 8 0 0.689380 0.836390 -1.180679 3 8 0 1.827432 -1.515167 -0.616608 4 6 0 -0.428837 2.051507 0.606771 5 6 0 -0.879234 1.359177 -0.558607 6 6 0 -1.466065 -0.002375 -0.375906 7 6 0 -0.824781 -0.804502 0.699275 8 6 0 0.259982 -0.109628 1.427415 9 6 0 0.167324 1.292907 1.595460 10 1 0 -2.903129 0.144958 -1.949239 11 1 0 -0.424318 3.134557 0.629804 12 1 0 -1.204881 1.930441 -1.433341 13 6 0 -2.455244 -0.444126 -1.161707 14 6 0 -1.169014 -2.069938 0.977640 15 1 0 0.784875 -0.699577 2.179680 16 1 0 0.663878 1.769282 2.440912 17 1 0 -0.696131 -2.655359 1.752092 18 1 0 -1.937404 -2.612418 0.448552 19 1 0 -2.888139 -1.432063 -1.071966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.515328 0.000000 3 O 1.431592 2.672669 0.000000 4 C 3.117353 2.433495 4.394152 0.000000 5 C 2.862073 1.766587 3.948577 1.428385 0.000000 6 C 3.031470 2.448903 3.632299 2.501984 1.493845 7 C 2.715026 2.918808 3.044804 2.884808 2.503346 8 C 2.244544 2.807399 2.934360 2.412143 2.720199 9 C 2.817917 2.861450 3.941381 1.381444 2.395762 10 H 4.734662 3.738299 5.187498 4.036117 2.739404 11 H 3.954025 3.130454 5.314495 1.083305 2.184318 12 H 3.598923 2.202046 4.661994 2.186083 1.094326 13 C 4.102021 3.395399 4.448098 3.669063 2.469704 14 C 3.625519 4.069239 3.439199 4.203774 3.768667 15 H 2.755245 3.695988 3.093757 3.393465 3.808666 16 H 3.531075 3.739901 4.635719 2.153544 3.398013 17 H 4.017247 4.765826 3.644057 4.851577 4.635661 18 H 4.377149 4.631270 4.063559 4.904387 4.231744 19 H 4.687300 4.237491 4.738234 4.582748 3.477104 6 7 8 9 10 6 C 0.000000 7 C 1.486831 0.000000 8 C 2.498541 1.479780 0.000000 9 C 2.869145 2.487277 1.415602 0.000000 10 H 2.135940 3.497947 4.633776 4.828080 0.000000 11 H 3.455001 3.959973 3.410160 2.161991 4.661939 12 H 2.218595 3.488903 3.806788 3.385710 2.517568 13 C 1.338321 2.500307 3.766682 4.182955 1.080661 14 C 2.489004 1.340638 2.467213 3.670998 4.059500 15 H 3.476182 2.189429 1.090621 2.166259 5.600231 16 H 3.950935 3.445834 2.172697 1.090087 5.885184 17 H 3.487047 2.133224 2.738670 4.044613 5.139306 18 H 2.777448 2.137604 3.471403 4.582231 3.779570 19 H 2.133261 2.790802 4.231596 4.886356 1.804668 11 12 13 14 15 11 H 0.000000 12 H 2.513114 0.000000 13 C 4.487889 2.697362 0.000000 14 C 5.268997 4.670883 2.979002 0.000000 15 H 4.308695 4.891834 4.661383 2.672166 0.000000 16 H 2.515604 4.304425 5.254233 4.498918 2.485588 17 H 5.903943 5.606726 4.058849 1.079867 2.490240 18 H 5.945588 4.971487 2.750015 1.079186 3.750542 19 H 5.460811 3.777615 1.082345 2.750120 4.959916 16 17 18 19 16 H 0.000000 17 H 4.679909 0.000000 18 H 5.471331 1.800505 0.000000 19 H 5.933443 3.778446 2.146884 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): 1.3009086 1.1172630 0.9444632 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 350.4255296312 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000227 -0.000034 0.000099 Rot= 1.000000 -0.000025 0.000044 -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) = 0.483419147866E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0001 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=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.92D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-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 16 -0.005248497 0.000404593 0.015466243 2 8 -0.020862912 0.009416424 0.004423948 3 8 -0.002173636 -0.000392151 -0.000348044 4 6 0.002951352 -0.000107089 0.003179482 5 6 0.018858494 -0.008402886 -0.010470431 6 6 -0.000054835 -0.001202888 -0.000429420 7 6 -0.000356087 -0.000572190 0.000215246 8 6 0.009976708 -0.002693524 -0.012257083 9 6 -0.000442541 0.003517558 -0.001209783 10 1 0.000102758 -0.000003622 -0.000094112 11 1 -0.001179257 -0.000126209 0.000264822 12 1 0.000615088 -0.000181444 -0.000244846 13 6 -0.000664796 0.000589600 0.000301480 14 6 -0.000424581 -0.000140829 0.000594196 15 1 0.000237534 0.000080030 -0.000359265 16 1 -0.000948844 -0.000336927 0.000619319 17 1 0.000055365 -0.000041458 -0.000020611 18 1 -0.000136857 0.000014313 0.000150291 19 1 -0.000304458 0.000178699 0.000218569 ------------------------------------------------------------------- Cartesian Forces: Max 0.020862912 RMS 0.005377881 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 = 0.000004334 at pt 26 Maximum DWI gradient std dev = 0.006968654 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91518 # 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 16 0 1.560427 -0.124792 -0.392838 2 8 0 0.669845 0.845310 -1.176873 3 8 0 1.825362 -1.515607 -0.616962 4 6 0 -0.425126 2.051220 0.610856 5 6 0 -0.855695 1.348662 -0.571659 6 6 0 -1.466163 -0.003861 -0.376385 7 6 0 -0.825278 -0.805187 0.699534 8 6 0 0.272519 -0.112998 1.411993 9 6 0 0.166705 1.297310 1.593844 10 1 0 -2.901615 0.144963 -1.950742 11 1 0 -0.442219 3.133710 0.633822 12 1 0 -1.196275 1.927920 -1.437052 13 6 0 -2.456098 -0.443385 -1.161330 14 6 0 -1.169553 -2.070134 0.978406 15 1 0 0.788551 -0.698608 2.174243 16 1 0 0.650061 1.764680 2.451289 17 1 0 -0.695275 -2.655956 1.751687 18 1 0 -1.939385 -2.612124 0.450924 19 1 0 -2.892759 -1.429580 -1.068721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.532626 0.000000 3 O 1.433454 2.687499 0.000000 4 C 3.112049 2.418503 4.392550 0.000000 5 C 2.835611 1.716660 3.923540 1.441291 0.000000 6 C 3.029050 2.434010 3.630068 2.506345 1.496704 7 C 2.710683 2.912119 3.043641 2.885663 2.501185 8 C 2.217264 2.788987 2.914668 2.410886 2.710017 9 C 2.812781 2.852074 3.943515 1.372920 2.395275 10 H 4.733884 3.720846 5.184668 4.040867 2.745278 11 H 3.960108 3.122832 5.321892 1.082868 2.193295 12 H 3.592132 2.173049 4.654108 2.191758 1.095646 13 C 4.101775 3.381198 4.447123 3.672676 2.473952 14 C 3.621803 4.065517 3.438345 4.204144 3.766879 15 H 2.741343 3.691578 3.087602 3.388030 3.799321 16 H 3.533826 3.742886 4.642821 2.150657 3.402732 17 H 4.011729 4.764334 3.642047 4.850977 4.632562 18 H 4.375778 4.627273 4.063994 4.905643 4.231771 19 H 4.689366 4.228353 4.740480 4.585429 3.480708 6 7 8 9 10 6 C 0.000000 7 C 1.486761 0.000000 8 C 2.496642 1.480501 0.000000 9 C 2.870733 2.490846 1.425915 0.000000 10 H 2.135714 3.498275 4.631378 4.827689 0.000000 11 H 3.451570 3.958025 3.414310 2.159814 4.654161 12 H 2.220278 3.488913 3.799968 3.382560 2.520119 13 C 1.337644 2.500658 3.765169 4.183312 1.080653 14 C 2.488558 1.340293 2.469403 3.674783 4.060370 15 H 3.474494 2.188737 1.090987 2.169618 5.598611 16 H 3.949922 3.442309 2.179071 1.089624 5.883517 17 H 3.486626 2.132902 2.742016 4.049226 5.140142 18 H 2.776943 2.137302 3.473011 4.585363 3.780928 19 H 2.132411 2.791249 4.231585 4.887279 1.804778 11 12 13 14 15 11 H 0.000000 12 H 2.512180 0.000000 13 C 4.480390 2.699309 0.000000 14 C 5.265714 4.671144 2.979929 0.000000 15 H 4.309797 4.886679 4.660358 2.673066 0.000000 16 H 2.523986 4.307528 5.251171 4.492903 2.482685 17 H 5.902024 5.606333 4.059757 1.079856 2.492289 18 H 5.940502 4.972792 2.751324 1.079180 3.751400 19 H 5.452285 3.779753 1.082510 2.751450 4.960159 16 17 18 19 16 H 0.000000 17 H 4.673478 0.000000 18 H 5.464714 1.800476 0.000000 19 H 5.928351 3.779898 2.148640 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): 1.3023040 1.1218104 0.9466373 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 350.6720221565 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000252 -0.000041 0.000106 Rot= 1.000000 -0.000031 0.000043 -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) = 0.106118033978E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0000 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=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.38D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-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 16 -0.006477395 0.000457566 0.020981767 2 8 -0.026655992 0.012316766 0.004635081 3 8 -0.002952480 -0.000601949 -0.000543230 4 6 0.003473782 -0.000084546 0.003603292 5 6 0.024150216 -0.010647725 -0.013148352 6 6 -0.000101885 -0.001497806 -0.000510612 7 6 -0.000571801 -0.000739444 0.000190434 8 6 0.013066323 -0.003289804 -0.016026607 9 6 -0.000295709 0.004069436 -0.001204680 10 1 0.000144427 -0.000003492 -0.000127873 11 1 -0.001598378 -0.000173049 0.000336303 12 1 0.000708118 -0.000233475 -0.000265086 13 6 -0.000913518 0.000774842 0.000425749 14 6 -0.000539823 -0.000170523 0.000849847 15 1 0.000357183 0.000087696 -0.000515590 16 1 -0.001273605 -0.000471365 0.000859976 17 1 0.000084121 -0.000062339 -0.000035713 18 1 -0.000193602 0.000029321 0.000212513 19 1 -0.000409981 0.000239892 0.000282782 ------------------------------------------------------------------- Cartesian Forces: Max 0.026655992 RMS 0.006932483 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 = 0.000008484 at pt 27 Maximum DWI gradient std dev = 0.005787048 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22026 # 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 16 0 1.558080 -0.124610 -0.384940 2 8 0 0.650506 0.854319 -1.173865 3 8 0 1.823114 -1.516054 -0.617404 4 6 0 -0.421776 2.050984 0.614383 5 6 0 -0.832316 1.338335 -0.584371 6 6 0 -1.466252 -0.005305 -0.376878 7 6 0 -0.825839 -0.805907 0.699658 8 6 0 0.285400 -0.116210 1.396205 9 6 0 0.166395 1.301204 1.592600 10 1 0 -2.899888 0.144991 -1.952323 11 1 0 -0.461195 3.132424 0.637780 12 1 0 -1.188563 1.925341 -1.440172 13 6 0 -2.457014 -0.442591 -1.160883 14 6 0 -1.170081 -2.070291 0.979294 15 1 0 0.793099 -0.697807 2.167895 16 1 0 0.635346 1.759382 2.462178 17 1 0 -0.694221 -2.656684 1.751184 18 1 0 -1.941713 -2.611646 0.453633 19 1 0 -2.897718 -1.426822 -1.065363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.550611 0.000000 3 O 1.435409 2.702467 0.000000 4 C 3.106716 2.404086 4.390968 0.000000 5 C 2.809621 1.667495 3.898710 1.453761 0.000000 6 C 3.026695 2.419671 3.627692 2.510349 1.500099 7 C 2.706213 2.906206 3.042354 2.886584 2.499309 8 C 2.189124 2.771370 2.894607 2.409996 2.699569 9 C 2.807204 2.843836 3.945349 1.365659 2.395413 10 H 4.733165 3.703302 5.181490 4.044976 2.751403 11 H 3.966320 3.115718 5.329343 1.082410 2.202303 12 H 3.586065 2.144804 4.646542 2.196576 1.097217 13 C 4.101728 3.367317 4.446031 3.675823 2.478650 14 C 3.617964 4.062508 3.437418 4.204525 3.765350 15 H 2.725933 3.687382 3.080316 3.383072 3.789830 16 H 3.536515 3.747023 4.650064 2.148694 3.407751 17 H 4.005906 4.763543 3.639811 4.850638 4.629693 18 H 4.374597 4.623988 4.064648 4.906747 4.232087 19 H 4.691788 4.219630 4.742878 4.587698 3.484729 6 7 8 9 10 6 C 0.000000 7 C 1.486614 0.000000 8 C 2.494876 1.481793 0.000000 9 C 2.872515 2.494351 1.435896 0.000000 10 H 2.135399 3.498412 4.628923 4.827567 0.000000 11 H 3.447465 3.955659 3.418514 2.158453 4.645494 12 H 2.221509 3.488576 3.792827 3.379818 2.522019 13 C 1.336971 2.500868 3.763782 4.183869 1.080633 14 C 2.488189 1.339913 2.471977 3.678218 4.061291 15 H 3.472764 2.188233 1.091566 2.172502 5.596843 16 H 3.948553 3.438349 2.185545 1.089040 5.881492 17 H 3.486328 2.132699 2.745846 4.053478 5.141042 18 H 2.776477 2.136913 3.475007 4.588219 3.782297 19 H 2.131624 2.791688 4.231934 4.888321 1.804799 11 12 13 14 15 11 H 0.000000 12 H 2.510776 0.000000 13 C 4.472047 2.700754 0.000000 14 C 5.261881 4.671107 2.980933 0.000000 15 H 4.311052 4.881192 4.659305 2.674053 0.000000 16 H 2.532997 4.310745 5.247660 4.486079 2.479771 17 H 5.899808 5.605719 4.060761 1.079867 2.494588 18 H 5.934659 4.973730 2.752635 1.079259 3.752421 19 H 5.442800 3.781362 1.082616 2.753072 4.960600 16 17 18 19 16 H 0.000000 17 H 4.666358 0.000000 18 H 5.457231 1.800528 0.000000 19 H 5.922667 3.781652 2.150605 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): 1.3037196 1.1262030 0.9487281 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 350.9147546468 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000276 -0.000051 0.000110 Rot= 1.000000 -0.000036 0.000041 -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) = -0.346563033867E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.86D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-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 16 -0.007315777 0.000607243 0.025570032 2 8 -0.029646006 0.013932984 0.003924320 3 8 -0.003711589 -0.000627839 -0.000784762 4 6 0.003519634 -0.000125027 0.003437879 5 6 0.026973667 -0.011758789 -0.014408616 6 6 -0.000040705 -0.001659874 -0.000608848 7 6 -0.000660501 -0.000877818 0.000024351 8 6 0.015321292 -0.003507511 -0.018725908 9 6 -0.000003543 0.003953653 -0.001024132 10 1 0.000186767 0.000001008 -0.000156970 11 1 -0.001923437 -0.000242671 0.000376150 12 1 0.000721274 -0.000270792 -0.000254240 13 6 -0.001134743 0.000972323 0.000570557 14 6 -0.000609314 -0.000146231 0.001142291 15 1 0.000508494 0.000076395 -0.000693650 16 1 -0.001532486 -0.000605867 0.001033368 17 1 0.000117365 -0.000082028 -0.000052951 18 1 -0.000259369 0.000057771 0.000289393 19 1 -0.000511023 0.000303068 0.000341738 ------------------------------------------------------------------- Cartesian Forces: Max 0.029646006 RMS 0.007882207 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 = 0.000010608 at pt 28 Maximum DWI gradient std dev = 0.004915987 at pt 25 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52534 # 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 16 0 1.555695 -0.124371 -0.376329 2 8 0 0.631644 0.863237 -1.171790 3 8 0 1.820551 -1.516412 -0.617980 4 6 0 -0.418830 2.050684 0.617286 5 6 0 -0.809383 1.328330 -0.596602 6 6 0 -1.466240 -0.006728 -0.377430 7 6 0 -0.826362 -0.806684 0.699574 8 6 0 0.298881 -0.119218 1.379749 9 6 0 0.166396 1.304443 1.591638 10 1 0 -2.897870 0.145084 -1.954041 11 1 0 -0.481502 3.130513 0.641725 12 1 0 -1.181643 1.922665 -1.442804 13 6 0 -2.458034 -0.441680 -1.160337 14 6 0 -1.170608 -2.070382 0.980380 15 1 0 0.798974 -0.697254 2.160147 16 1 0 0.619494 1.753146 2.473625 17 1 0 -0.692881 -2.657550 1.750558 18 1 0 -1.944601 -2.610862 0.456984 19 1 0 -2.903290 -1.423612 -1.061685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.569076 0.000000 3 O 1.437471 2.717156 0.000000 4 C 3.101110 2.390464 4.389178 0.000000 5 C 2.784323 1.619787 3.874219 1.465555 0.000000 6 C 3.024224 2.406026 3.624915 2.513856 1.503954 7 C 2.701353 2.901106 3.040692 2.887456 2.497728 8 C 2.159495 2.754324 2.873770 2.409344 2.688794 9 C 2.800813 2.836838 3.946627 1.359679 2.396061 10 H 4.732443 3.685801 5.177753 4.048293 2.757624 11 H 3.972515 3.109416 5.336686 1.081922 2.211068 12 H 3.580607 2.117509 4.639047 2.200510 1.099031 13 C 4.101874 3.353960 4.444715 3.678338 2.483704 14 C 3.613910 4.060304 3.436375 4.204782 3.764120 15 H 2.708235 3.683061 3.071259 3.378555 3.780142 16 H 3.538895 3.752484 4.657313 2.147706 3.412983 17 H 3.999592 4.763446 3.637239 4.850451 4.627091 18 H 4.373685 4.621613 4.065678 4.907513 4.232730 19 H 4.694708 4.211598 4.745541 4.589359 3.489117 6 7 8 9 10 6 C 0.000000 7 C 1.486375 0.000000 8 C 2.493188 1.483718 0.000000 9 C 2.874351 2.497639 1.445427 0.000000 10 H 2.135021 3.498383 4.626363 4.827595 0.000000 11 H 3.442480 3.952694 3.422635 2.157924 4.635690 12 H 2.222291 3.487887 3.785241 3.377461 2.523212 13 C 1.336332 2.500970 3.762526 4.184488 1.080608 14 C 2.487914 1.339512 2.475063 3.681122 4.062333 15 H 3.470925 2.187913 1.092355 2.174891 5.594884 16 H 3.946639 3.433727 2.192055 1.088363 5.878940 17 H 3.486154 2.132625 2.750312 4.057215 5.142060 18 H 2.776075 2.136438 3.477499 4.590573 3.783781 19 H 2.130934 2.792179 4.232723 4.889312 1.804753 11 12 13 14 15 11 H 0.000000 12 H 2.508855 0.000000 13 C 4.462585 2.701683 0.000000 14 C 5.257268 4.670800 2.982081 0.000000 15 H 4.312427 4.875252 4.658222 2.675179 0.000000 16 H 2.542674 4.314075 5.243483 4.478126 2.476882 17 H 5.897106 5.604892 4.061915 1.079890 2.497229 18 H 5.927746 4.974352 2.754032 1.079410 3.753646 19 H 5.432008 3.782446 1.082671 2.755091 4.961306 16 17 18 19 16 H 0.000000 17 H 4.658260 0.000000 18 H 5.448485 1.800643 0.000000 19 H 5.916098 3.783810 2.152906 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): 1.3052787 1.1304906 0.9507794 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 351.1587944311 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000303 -0.000063 0.000113 Rot= 1.000000 -0.000041 0.000037 -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) = -0.832878285252E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.15D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.20D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.17D-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 16 -0.007724771 0.000898514 0.028898343 2 8 -0.029248172 0.013954121 0.002323154 3 8 -0.004440882 -0.000421732 -0.001061000 4 6 0.003136403 -0.000292644 0.002837672 5 6 0.026764128 -0.011552051 -0.014100117 6 6 0.000129952 -0.001691109 -0.000715744 7 6 -0.000550873 -0.000975375 -0.000268005 8 6 0.016589149 -0.003357854 -0.020208408 9 6 0.000339802 0.003233789 -0.000822392 10 1 0.000223390 0.000010570 -0.000178123 11 1 -0.002117715 -0.000329106 0.000389008 12 1 0.000656647 -0.000283653 -0.000219982 13 6 -0.001322644 0.001180741 0.000722184 14 6 -0.000634786 -0.000056576 0.001459861 15 1 0.000676272 0.000046611 -0.000875269 16 1 -0.001698320 -0.000730991 0.001113694 17 1 0.000153308 -0.000096160 -0.000069602 18 1 -0.000331337 0.000098635 0.000381357 19 1 -0.000599550 0.000364271 0.000393370 ------------------------------------------------------------------- Cartesian Forces: Max 0.029248172 RMS 0.008130501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004630489 at pt 71 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83038 # 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 16 0 1.553209 -0.124010 -0.366692 2 8 0 0.613731 0.871837 -1.170950 3 8 0 1.817475 -1.516573 -0.618754 4 6 0 -0.416328 2.050177 0.619585 5 6 0 -0.787456 1.318851 -0.608186 6 6 0 -1.466052 -0.008153 -0.378086 7 6 0 -0.826708 -0.807547 0.699190 8 6 0 0.313295 -0.122028 1.362206 9 6 0 0.166696 1.306898 1.590810 10 1 0 -2.895497 0.145303 -1.955946 11 1 0 -0.503477 3.127753 0.645805 12 1 0 -1.175613 1.919952 -1.445011 13 6 0 -2.459223 -0.440571 -1.159650 14 6 0 -1.171149 -2.070362 0.981768 15 1 0 0.806678 -0.697057 2.150459 16 1 0 0.602194 1.745622 2.485674 17 1 0 -0.691130 -2.658545 1.749781 18 1 0 -1.948325 -2.609607 0.461392 19 1 0 -2.909772 -1.419742 -1.057470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.587816 0.000000 3 O 1.439655 2.731011 0.000000 4 C 3.094981 2.378135 4.386920 0.000000 5 C 2.760231 1.574754 3.850378 1.476481 0.000000 6 C 3.021504 2.393431 3.621436 2.516742 1.508104 7 C 2.695798 2.897001 3.038321 2.888137 2.496465 8 C 2.127552 2.737684 2.851582 2.408799 2.677729 9 C 2.793157 2.831332 3.947054 1.354865 2.397109 10 H 4.731726 3.668617 5.173202 4.050702 2.763604 11 H 3.978576 3.104499 5.343753 1.081412 2.219294 12 H 3.575894 2.091747 4.631520 2.203641 1.101029 13 C 4.102268 3.341495 4.443028 3.680071 2.488872 14 C 3.609536 4.059129 3.435145 4.204732 3.763235 15 H 2.687329 3.678371 3.059715 3.374405 3.770314 16 H 3.540614 3.759593 4.664365 2.147656 3.418367 17 H 3.992541 4.764130 3.634166 4.850250 4.624821 18 H 4.373174 4.620511 4.067270 4.907711 4.233721 19 H 4.698329 4.204674 4.748548 4.590220 3.493705 6 7 8 9 10 6 C 0.000000 7 C 1.486040 0.000000 8 C 2.491518 1.486316 0.000000 9 C 2.876069 2.500542 1.454503 0.000000 10 H 2.134596 3.498221 4.623629 4.827608 0.000000 11 H 3.436395 3.948913 3.426577 2.158166 4.624486 12 H 2.222672 3.486915 3.777168 3.375476 2.523575 13 C 1.335746 2.501012 3.761394 4.184988 1.080588 14 C 2.487746 1.339102 2.478772 3.683293 4.063583 15 H 3.468923 2.187770 1.093355 2.176836 5.592694 16 H 3.943918 3.428113 2.198581 1.087621 5.875615 17 H 3.486101 2.132679 2.755540 4.060280 5.143268 18 H 2.775765 2.135882 3.480580 4.592157 3.785523 19 H 2.130370 2.792811 4.234036 4.890052 1.804669 11 12 13 14 15 11 H 0.000000 12 H 2.506404 0.000000 13 C 4.451690 2.702064 0.000000 14 C 5.251577 4.670319 2.983459 0.000000 15 H 4.313891 4.868841 4.657114 2.676491 0.000000 16 H 2.553021 4.317555 5.238330 4.468580 2.474037 17 H 5.893660 5.603932 4.063293 1.079917 2.500282 18 H 5.919366 4.974772 2.755633 1.079620 3.755108 19 H 5.419513 3.782995 1.082687 2.757645 4.962366 16 17 18 19 16 H 0.000000 17 H 4.648754 0.000000 18 H 5.437911 1.800800 0.000000 19 H 5.908240 3.786510 2.155713 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): 1.3071157 1.1346970 0.9528215 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 351.4064864301 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000337 -0.000076 0.000118 Rot= 1.000000 -0.000048 0.000032 -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) = -0.130941448703E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=3.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.75D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-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 16 -0.007590820 0.001318267 0.030787660 2 8 -0.025485046 0.012386943 -0.000032041 3 8 -0.005132763 0.000003126 -0.001355488 4 6 0.002423511 -0.000593304 0.002056224 5 6 0.023473546 -0.010080604 -0.012384105 6 6 0.000357977 -0.001610138 -0.000810408 7 6 -0.000212718 -0.001028124 -0.000652866 8 6 0.016816245 -0.002953212 -0.020453174 9 6 0.000640743 0.002091535 -0.000732931 10 1 0.000245583 0.000025632 -0.000186314 11 1 -0.002160486 -0.000420728 0.000387759 12 1 0.000519199 -0.000262267 -0.000170435 13 6 -0.001477087 0.001387180 0.000866665 14 6 -0.000620644 0.000105387 0.001788174 15 1 0.000833277 0.000002201 -0.001030676 16 1 -0.001752532 -0.000837079 0.001087782 17 1 0.000189286 -0.000100308 -0.000082387 18 1 -0.000403365 0.000148948 0.000485445 19 1 -0.000663907 0.000416547 0.000431116 ------------------------------------------------------------------- Cartesian Forces: Max 0.030787660 RMS 0.007719597 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= -0.0008641159 Current lowest Hessian eigenvalue = 0.0001211879 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010576 at pt 19 Maximum DWI gradient std dev = 0.005027352 at pt 36 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 = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13531 # 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 16 0 1.550618 -0.123435 -0.355607 2 8 0 0.597570 0.879759 -1.171874 3 8 0 1.813585 -1.516389 -0.619826 4 6 0 -0.414378 2.049279 0.621346 5 6 0 -0.767514 1.310245 -0.618866 6 6 0 -1.465628 -0.009604 -0.378892 7 6 0 -0.826669 -0.808539 0.698362 8 6 0 0.328998 -0.124685 1.343110 9 6 0 0.167281 1.308371 1.589910 10 1 0 -2.892745 0.145754 -1.958047 11 1 0 -0.527442 3.123870 0.650317 12 1 0 -1.170818 1.917379 -1.446810 13 6 0 -2.460676 -0.439157 -1.158759 14 6 0 -1.171715 -2.070146 0.983620 15 1 0 0.816780 -0.697369 2.138236 16 1 0 0.583163 1.736319 2.498274 17 1 0 -0.688782 -2.659634 1.748838 18 1 0 -1.953273 -2.607634 0.467476 19 1 0 -2.917495 -1.414969 -1.052497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.606547 0.000000 3 O 1.441972 2.743169 0.000000 4 C 3.088096 2.368007 4.383870 0.000000 5 C 2.738335 1.534468 3.827784 1.486272 0.000000 6 C 3.018483 2.382557 3.616861 2.518850 1.512267 7 C 2.689184 2.894234 3.034734 2.888432 2.495563 8 C 2.092366 2.721431 2.827359 2.408251 2.666592 9 C 2.783653 2.827775 3.946203 1.351070 2.398445 10 H 4.731147 3.652277 5.167503 4.052033 2.768763 11 H 3.984371 3.101946 5.350297 1.080911 2.226589 12 H 3.572375 2.068681 4.623994 2.206098 1.103067 13 C 4.103074 3.330553 4.440742 3.680818 2.493730 14 C 3.604762 4.059368 3.433614 4.204101 3.762762 15 H 2.662175 3.673176 3.044885 3.370576 3.760600 16 H 3.541086 3.768805 4.670824 2.148462 3.423803 17 H 3.984458 4.765770 3.630347 4.849783 4.623003 18 H 4.373323 4.621275 4.069675 4.907006 4.235084 19 H 4.702952 4.199490 4.751906 4.590029 3.498178 6 7 8 9 10 6 C 0.000000 7 C 1.485611 0.000000 8 C 2.489822 1.489604 0.000000 9 C 2.877435 2.502818 1.463117 0.000000 10 H 2.134134 3.497979 4.620649 4.827363 0.000000 11 H 3.429013 3.944070 3.430242 2.159054 4.611659 12 H 2.222752 3.485804 3.768704 3.373881 2.522905 13 C 1.335226 2.501064 3.760388 4.185115 1.080586 14 C 2.487700 1.338687 2.483181 3.684409 4.065164 15 H 3.466748 2.187811 1.094589 2.178417 5.590256 16 H 3.940034 3.421053 2.205071 1.086840 5.871168 17 H 3.486169 2.132854 2.761604 4.062408 5.144769 18 H 2.775588 2.135249 3.484326 4.592570 3.787732 19 H 2.129957 2.793712 4.235975 4.890271 1.804575 11 12 13 14 15 11 H 0.000000 12 H 2.503497 0.000000 13 C 4.439067 2.701845 0.000000 14 C 5.244424 4.669833 2.985185 0.000000 15 H 4.315403 4.862099 4.656025 2.678016 0.000000 16 H 2.563920 4.321217 5.231781 4.456786 2.471243 17 H 5.889117 5.602996 4.065002 1.079944 2.503764 18 H 5.909024 4.975185 2.757606 1.079875 3.756826 19 H 5.404905 3.782977 1.082675 2.760938 4.963924 16 17 18 19 16 H 0.000000 17 H 4.637229 0.000000 18 H 5.424718 1.800980 0.000000 19 H 5.898576 3.789964 2.159280 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): 1.3093881 1.1387971 0.9548701 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 351.6562575639 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000381 -0.000091 0.000126 Rot= 1.000000 -0.000057 0.000022 -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) = -0.173951842530E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=5.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.40D-08 Max=7.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-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 16 -0.006740392 0.001841986 0.031054504 2 8 -0.019103567 0.009544530 -0.002783569 3 8 -0.005769004 0.000586716 -0.001652042 4 6 0.001478540 -0.000986059 0.001318996 5 6 0.017752065 -0.007647985 -0.009699224 6 6 0.000565821 -0.001436779 -0.000872727 7 6 0.000337259 -0.001041245 -0.001094034 8 6 0.015961922 -0.002440678 -0.019432253 9 6 0.000831557 0.000732787 -0.000823940 10 1 0.000242627 0.000046525 -0.000174635 11 1 -0.002041188 -0.000501229 0.000387099 12 1 0.000328597 -0.000205016 -0.000114235 13 6 -0.001602705 0.001564578 0.000991642 14 6 -0.000570649 0.000339778 0.002110622 15 1 0.000942091 -0.000050832 -0.001119904 16 1 -0.001678632 -0.000911098 0.000951631 17 1 0.000221324 -0.000090392 -0.000087188 18 1 -0.000465982 0.000204414 0.000594897 19 1 -0.000689683 0.000450000 0.000444360 ------------------------------------------------------------------- Cartesian Forces: Max 0.031054504 RMS 0.006825810 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 = 0.000008964 at pt 33 Maximum DWI gradient std dev = 0.005887401 at pt 36 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 = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44001 # 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 16 0 1.548078 -0.122503 -0.342692 2 8 0 0.584361 0.886430 -1.175251 3 8 0 1.808455 -1.515647 -0.621353 4 6 0 -0.413235 2.047744 0.622650 5 6 0 -0.750989 1.303049 -0.628278 6 6 0 -1.464930 -0.011082 -0.379900 7 6 0 -0.825923 -0.809718 0.696863 8 6 0 0.346098 -0.127274 1.322286 9 6 0 0.168121 1.308524 1.588651 10 1 0 -2.889753 0.146624 -1.960218 11 1 0 -0.553311 3.118583 0.655737 12 1 0 -1.167796 1.915260 -1.448189 13 6 0 -2.462535 -0.437308 -1.157574 14 6 0 -1.172313 -2.069585 0.986176 15 1 0 0.829665 -0.698419 2.123133 16 1 0 0.562549 1.724722 2.510996 17 1 0 -0.685597 -2.660698 1.747769 18 1 0 -1.959934 -2.604592 0.476104 19 1 0 -2.926709 -1.409080 -1.046635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.624762 0.000000 3 O 1.444402 2.752305 0.000000 4 C 3.080358 2.361418 4.379635 0.000000 5 C 2.720196 1.501969 3.807342 1.494480 0.000000 6 C 3.015297 2.374385 3.610688 2.519908 1.516029 7 C 2.681197 2.893204 3.029187 2.888063 2.495075 8 C 2.053517 2.705930 2.800679 2.407650 2.655960 9 C 2.771679 2.826760 3.943444 1.348177 2.399910 10 H 4.731084 3.637713 5.160316 4.051988 2.772308 11 H 3.989654 3.103115 5.355837 1.080469 2.232473 12 H 3.570794 2.050132 4.616584 2.208005 1.104890 13 C 4.104650 3.322074 4.437534 3.680260 2.497676 14 C 3.599658 4.061489 3.431614 4.202470 3.762797 15 H 2.632126 3.667595 3.026234 3.367144 3.751614 16 H 3.539356 3.780426 4.675882 2.149965 3.429028 17 H 3.975143 4.768538 3.625490 4.848660 4.621815 18 H 4.374625 4.624679 4.073202 4.904895 4.236847 19 H 4.708984 4.196847 4.755418 4.588431 3.502060 6 7 8 9 10 6 C 0.000000 7 C 1.485115 0.000000 8 C 2.488124 1.493492 0.000000 9 C 2.878091 2.504068 1.471102 0.000000 10 H 2.133635 3.497722 4.617421 4.826497 0.000000 11 H 3.420292 3.937964 3.433484 2.160349 4.597252 12 H 2.222684 3.484771 3.760233 3.372714 2.520988 13 C 1.334789 2.501225 3.759554 4.184499 1.080615 14 C 2.487815 1.338265 2.488195 3.683933 4.067237 15 H 3.464501 2.188059 1.096084 2.179708 5.587658 16 H 3.934586 3.412084 2.211282 1.086054 5.865197 17 H 3.486374 2.133125 2.768333 4.063111 5.146701 18 H 2.775620 2.134547 3.488684 4.591172 3.790702 19 H 2.129726 2.795053 4.238641 4.889589 1.804498 11 12 13 14 15 11 H 0.000000 12 H 2.500416 0.000000 13 C 4.424658 2.700997 0.000000 14 C 5.235403 4.669598 2.987418 0.000000 15 H 4.316871 4.855461 4.655083 2.679680 0.000000 16 H 2.574874 4.324990 5.223400 4.442025 2.468481 17 H 5.883037 5.602326 4.067185 1.079968 2.507480 18 H 5.896236 4.975887 2.760188 1.080164 3.758732 19 H 5.388026 3.782361 1.082638 2.765229 4.966167 16 17 18 19 16 H 0.000000 17 H 4.623017 0.000000 18 H 5.408019 1.801171 0.000000 19 H 5.886627 3.794447 2.163941 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): 1.3122601 1.1426668 0.9569227 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 351.9010350891 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000431 -0.000104 0.000143 Rot= 1.000000 -0.000067 0.000006 -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) = -0.210181336305E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.63D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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 16 -0.005013878 0.002457672 0.029450795 2 8 -0.011830643 0.006118249 -0.005208187 3 8 -0.006300195 0.001224530 -0.001938271 4 6 0.000422482 -0.001404539 0.000764754 5 6 0.011225493 -0.004902032 -0.006802596 6 6 0.000683580 -0.001186756 -0.000900162 7 6 0.001002431 -0.001027261 -0.001544437 8 6 0.014004680 -0.001974639 -0.017095235 9 6 0.000869826 -0.000612770 -0.001073360 10 1 0.000203418 0.000073014 -0.000136057 11 1 -0.001769826 -0.000550002 0.000393738 12 1 0.000135098 -0.000127114 -0.000064251 13 6 -0.001703692 0.001675644 0.001087800 14 6 -0.000492049 0.000625495 0.002400605 15 1 0.000956010 -0.000104444 -0.001095034 16 1 -0.001467777 -0.000931999 0.000719917 17 1 0.000242523 -0.000063514 -0.000078534 18 1 -0.000504303 0.000257532 0.000695895 19 1 -0.000663179 0.000452934 0.000422620 ------------------------------------------------------------------- Cartesian Forces: Max 0.029450795 RMS 0.005732474 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 = 0.000006615 at pt 33 Maximum DWI gradient std dev = 0.006681941 at pt 36 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 = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74432 # 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 16 0 1.546057 -0.120992 -0.328007 2 8 0 0.575164 0.891179 -1.181462 3 8 0 1.801614 -1.514091 -0.623550 4 6 0 -0.413286 2.045281 0.623583 5 6 0 -0.739021 1.297724 -0.636211 6 6 0 -1.463966 -0.012528 -0.381182 7 6 0 -0.824105 -0.811147 0.694403 8 6 0 0.363922 -0.129949 1.300560 9 6 0 0.169115 1.306947 1.586719 10 1 0 -2.887041 0.148196 -1.962038 11 1 0 -0.580062 3.111749 0.662549 12 1 0 -1.166810 1.913906 -1.449245 13 6 0 -2.464971 -0.434916 -1.155992 14 6 0 -1.172932 -2.068485 0.989716 15 1 0 0.844777 -0.700465 2.105862 16 1 0 0.541544 1.710734 2.522745 17 1 0 -0.681410 -2.661452 1.746802 18 1 0 -1.968669 -2.600149 0.488183 19 1 0 -2.937294 -1.402089 -1.040006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.641801 0.000000 3 O 1.446851 2.756949 0.000000 4 C 3.072017 2.359485 4.373814 0.000000 5 C 2.707273 1.479750 3.789629 1.500675 0.000000 6 C 3.012446 2.369638 3.602422 2.519535 1.518995 7 C 2.671949 2.893914 3.020850 2.886688 2.495018 8 C 2.012400 2.692166 2.772184 2.407067 2.646850 9 C 2.757020 2.828527 3.938096 1.346090 2.401294 10 H 4.732323 3.626043 5.151527 4.050164 2.773666 11 H 3.994020 3.108995 5.359554 1.080133 2.236679 12 H 3.571783 2.037682 4.609173 2.209451 1.106214 13 C 4.107609 3.316865 4.433042 3.677999 2.500223 14 C 3.594722 4.065644 3.428980 4.199308 3.763413 15 H 2.598326 3.662310 3.004532 3.364371 3.744347 16 H 3.534268 3.793935 4.678294 2.151845 3.433573 17 H 3.964894 4.772305 3.619449 4.846323 4.621379 18 H 4.377863 4.631217 4.078052 4.900772 4.239069 19 H 4.716842 4.197195 4.758490 4.585030 3.504917 6 7 8 9 10 6 C 0.000000 7 C 1.484620 0.000000 8 C 2.486608 1.497620 0.000000 9 C 2.877604 2.503805 1.478007 0.000000 10 H 2.133092 3.497531 4.614181 4.824569 0.000000 11 H 3.410538 3.930609 3.436098 2.161635 4.581840 12 H 2.222658 3.484048 3.752587 3.371969 2.517912 13 C 1.334448 2.501590 3.759027 4.182698 1.080682 14 C 2.488176 1.337829 2.493285 3.681174 4.069975 15 H 3.462504 2.188523 1.097826 2.180764 5.585204 16 H 3.927403 3.401134 2.216618 1.085307 5.857474 17 H 3.486762 2.133432 2.774953 4.061676 5.149216 18 H 2.776023 2.133794 3.493254 4.587189 3.794785 19 H 2.129701 2.796955 4.242006 4.887570 1.804453 11 12 13 14 15 11 H 0.000000 12 H 2.497754 0.000000 13 C 4.408946 2.699664 0.000000 14 C 5.224305 4.669904 2.990313 0.000000 15 H 4.318136 4.849763 4.654528 2.681121 0.000000 16 H 2.584797 4.328563 5.213065 4.424037 2.465689 17 H 5.875009 5.602163 4.069983 1.079992 2.510705 18 H 5.880851 4.977278 2.763668 1.080462 3.760473 19 H 5.369355 3.781258 1.082573 2.770709 4.969187 16 17 18 19 16 H 0.000000 17 H 4.605835 0.000000 18 H 5.387422 1.801364 0.000000 19 H 5.872408 3.800172 2.170010 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): 1.3158160 1.1460594 0.9589732 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 352.1308968253 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000473 -0.000112 0.000174 Rot= 1.000000 -0.000074 -0.000017 -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) = -0.239352610318E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9993 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=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.35D-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 16 -0.002459079 0.003137882 0.025863035 2 8 -0.005916405 0.003040833 -0.006420942 3 8 -0.006629573 0.001786116 -0.002213888 4 6 -0.000539987 -0.001779046 0.000409552 5 6 0.006042056 -0.002696791 -0.004550859 6 6 0.000695974 -0.000896503 -0.000922360 7 6 0.001567210 -0.001000638 -0.001920448 8 6 0.011100484 -0.001676372 -0.013553435 9 6 0.000737764 -0.001673175 -0.001340851 10 1 0.000124284 0.000103032 -0.000070177 11 1 -0.001402831 -0.000550315 0.000392690 12 1 0.000010737 -0.000059093 -0.000040076 13 6 -0.001774617 0.001695088 0.001152556 14 6 -0.000408670 0.000897714 0.002612057 15 1 0.000838120 -0.000148585 -0.000925752 16 1 -0.001145352 -0.000872863 0.000447796 17 1 0.000242228 -0.000020565 -0.000050245 18 1 -0.000498834 0.000294509 0.000764083 19 1 -0.000583509 0.000418771 0.000367264 ------------------------------------------------------------------- Cartesian Forces: Max 0.025863035 RMS 0.004659782 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 = 0.000004267 at pt 33 Maximum DWI gradient std dev = 0.006764284 at pt 36 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04842 # 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 16 0 1.545366 -0.118594 -0.312214 2 8 0 0.569834 0.893676 -1.190037 3 8 0 1.792623 -1.511466 -0.626746 4 6 0 -0.414829 2.041575 0.624190 5 6 0 -0.731039 1.294035 -0.643120 6 6 0 -1.462749 -0.013884 -0.382888 7 6 0 -0.821050 -0.812896 0.690743 8 6 0 0.381001 -0.132998 1.279869 9 6 0 0.170031 1.303423 1.583969 10 1 0 -2.885590 0.150843 -1.962750 11 1 0 -0.606275 3.103365 0.670816 12 1 0 -1.167068 1.913277 -1.450467 13 6 0 -2.468186 -0.431896 -1.153883 14 6 0 -1.173598 -2.066683 0.994524 15 1 0 0.860138 -0.703722 2.088612 16 1 0 0.522023 1.695077 2.532217 17 1 0 -0.676343 -2.661405 1.746507 18 1 0 -1.979419 -2.594238 0.504292 19 1 0 -2.948795 -1.394255 -1.032886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.657385 0.000000 3 O 1.449192 2.756305 0.000000 4 C 3.063583 2.361917 4.365980 0.000000 5 C 2.699452 1.466859 3.773589 1.504951 0.000000 6 C 3.010766 2.367815 3.591610 2.517390 1.521109 7 C 2.662311 2.895562 3.009163 2.883998 2.495286 8 C 1.972480 2.681446 2.743726 2.406663 2.640255 9 C 2.740289 2.832463 3.929842 1.344659 2.402487 10 H 4.736057 3.617851 5.141386 4.046206 2.773157 11 H 3.997115 3.119091 5.360507 1.079919 2.239568 12 H 3.575111 2.030822 4.600777 2.210548 1.106973 13 C 4.112805 3.314818 4.426944 3.673674 2.501479 14 C 3.591013 4.071313 3.425675 4.194122 3.764594 15 H 2.564347 3.658619 2.982473 3.362547 3.739684 16 H 3.525255 3.807848 4.677113 2.153676 3.437116 17 H 3.954771 4.776490 3.612546 4.842108 4.621561 18 H 4.384016 4.640581 4.084108 4.894188 4.241896 19 H 4.726960 4.200009 4.760223 4.579499 3.506746 6 7 8 9 10 6 C 0.000000 7 C 1.484210 0.000000 8 C 2.485632 1.501418 0.000000 9 C 2.875725 2.501779 1.483337 0.000000 10 H 2.132504 3.497448 4.611482 4.821253 0.000000 11 H 3.400159 3.922196 3.437980 2.162474 4.565997 12 H 2.222859 3.483751 3.746798 3.371581 2.514344 13 C 1.334193 2.502172 3.759037 4.179397 1.080776 14 C 2.488947 1.337369 2.497467 3.675650 4.073550 15 H 3.461212 2.189143 1.099710 2.181637 5.583394 16 H 3.918891 3.388923 2.220388 1.084650 5.848180 17 H 3.487424 2.133674 2.780031 4.057417 5.152485 18 H 2.777096 2.133017 3.497257 4.580131 3.800383 19 H 2.129848 2.799316 4.245839 4.883899 1.804431 11 12 13 14 15 11 H 0.000000 12 H 2.496124 0.000000 13 C 4.392529 2.698279 0.000000 14 C 5.211146 4.670986 2.994017 0.000000 15 H 4.319077 4.845959 4.654611 2.681562 0.000000 16 H 2.592518 4.331560 5.201221 4.403462 2.462792 17 H 5.864691 5.602604 4.073534 1.080017 2.512038 18 H 5.863099 4.979828 2.768422 1.080735 3.761277 19 H 5.349634 3.780039 1.082479 2.777386 4.972781 16 17 18 19 16 H 0.000000 17 H 4.586105 0.000000 18 H 5.363573 1.801560 0.000000 19 H 5.856664 3.807195 2.177743 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): 1.3199963 1.1486989 0.9610620 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 352.3428820536 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000498 -0.000109 0.000226 Rot= 1.000000 -0.000071 -0.000042 -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) = -0.262132415276E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=1.30D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.62D-08 Max=4.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-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 16 0.000485432 0.003761806 0.020666547 2 8 -0.002370378 0.000875303 -0.006122116 3 8 -0.006630675 0.002188724 -0.002495215 4 6 -0.001172473 -0.002045584 0.000155968 5 6 0.003162009 -0.001473913 -0.003236495 6 6 0.000656752 -0.000652552 -0.000978349 7 6 0.001782021 -0.000967327 -0.002098524 8 6 0.007718795 -0.001541071 -0.009308666 9 6 0.000446212 -0.002224147 -0.001408028 10 1 0.000018847 0.000131817 0.000010356 11 1 -0.001027903 -0.000508300 0.000351288 12 1 -0.000011329 -0.000024684 -0.000052718 13 6 -0.001804159 0.001630638 0.001188223 14 6 -0.000368418 0.001060308 0.002687796 15 1 0.000603326 -0.000173843 -0.000644600 16 1 -0.000788467 -0.000722666 0.000214359 17 1 0.000209502 0.000031813 0.000001493 18 1 -0.000435977 0.000297609 0.000770278 19 1 -0.000473117 0.000356069 0.000298405 ------------------------------------------------------------------- Cartesian Forces: Max 0.020666547 RMS 0.003640078 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 = 0.000002932 at pt 28 Maximum DWI gradient std dev = 0.007048955 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 = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 3.35256 # 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 16 0 1.546990 -0.114928 -0.296255 2 8 0 0.567449 0.893950 -1.199884 3 8 0 1.781048 -1.507448 -0.631547 4 6 0 -0.417876 2.036261 0.624343 5 6 0 -0.725137 1.291025 -0.649938 6 6 0 -1.461197 -0.015268 -0.385325 7 6 0 -0.816987 -0.815066 0.685818 8 6 0 0.395707 -0.136765 1.262514 9 6 0 0.170439 1.298076 1.580648 10 1 0 -2.886693 0.155042 -1.961389 11 1 0 -0.631139 3.093346 0.679752 12 1 0 -1.166837 1.912803 -1.452765 13 6 0 -2.472509 -0.428117 -1.151041 14 6 0 -1.174485 -2.064138 1.000918 15 1 0 0.873018 -0.708337 2.074196 16 1 0 0.505220 1.679244 2.538764 17 1 0 -0.671027 -2.659867 1.748001 18 1 0 -1.991626 -2.587299 0.524470 19 1 0 -2.960976 -1.385767 -1.025263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.671490 0.000000 3 O 1.451315 2.750007 0.000000 4 C 3.055456 2.367181 4.355502 0.000000 5 C 2.695247 1.459757 3.756694 1.507839 0.000000 6 C 3.011155 2.367613 3.577622 2.513308 1.522566 7 C 2.653874 2.897115 2.994099 2.879780 2.495656 8 C 1.937960 2.674934 2.717611 2.406496 2.636731 9 C 2.722909 2.837656 3.919034 1.343708 2.403668 10 H 4.743743 3.613444 5.130317 4.039808 2.771766 11 H 3.998732 3.131611 5.357747 1.079805 2.241711 12 H 3.579674 2.027255 4.589394 2.211462 1.107357 13 C 4.121300 3.315357 4.419001 3.666968 2.501971 14 C 3.590056 4.077763 3.421990 4.186590 3.766213 15 H 2.534839 3.657908 2.963805 3.361740 3.737974 16 H 3.513072 3.820740 4.672646 2.155128 3.439813 17 H 3.946555 4.780530 3.605966 4.835319 4.621968 18 H 4.394087 4.652027 4.090907 4.885075 4.245542 19 H 4.740067 4.204449 4.759896 4.571524 3.507857 6 7 8 9 10 6 C 0.000000 7 C 1.483925 0.000000 8 C 2.485605 1.504426 0.000000 9 C 2.872657 2.498219 1.486850 0.000000 10 H 2.131905 3.497499 4.610082 4.816493 0.000000 11 H 3.389228 3.912832 3.439134 2.162669 4.549371 12 H 2.223406 3.483849 3.743664 3.371616 2.511240 13 C 1.333985 2.502905 3.759893 4.174570 1.080873 14 C 2.490330 1.336890 2.499741 3.667341 4.078196 15 H 3.460946 2.189771 1.101520 2.182406 5.582723 16 H 3.910047 3.376866 2.222318 1.084138 5.837778 17 H 3.488460 2.133736 2.782025 4.049862 5.156788 18 H 2.779285 2.132280 3.499883 4.570139 3.808027 19 H 2.130053 2.801819 4.249853 4.878478 1.804423 11 12 13 14 15 11 H 0.000000 12 H 2.495653 0.000000 13 C 4.375287 2.697354 0.000000 14 C 5.195961 4.672974 2.998726 0.000000 15 H 4.319693 4.844671 4.655451 2.679998 0.000000 16 H 2.597484 4.333894 5.188690 4.381700 2.460008 17 H 5.851684 5.603574 4.078050 1.080044 2.509771 18 H 5.843351 4.984040 2.775005 1.080934 3.760097 19 H 5.328946 3.779187 1.082365 2.785166 4.976451 16 17 18 19 16 H 0.000000 17 H 4.564729 0.000000 18 H 5.338072 1.801742 0.000000 19 H 5.840471 3.815520 2.187463 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): 1.3246400 1.1502843 0.9632457 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 352.5385692696 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000524 -0.000096 0.000306 Rot= 1.000000 -0.000051 -0.000065 -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) = -0.279254711823E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-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 16 0.003032213 0.004084154 0.014790003 2 8 -0.000496725 -0.000393901 -0.004773776 3 8 -0.006179276 0.002426814 -0.002785108 4 6 -0.001358776 -0.002132321 -0.000094918 5 6 0.001937973 -0.001051257 -0.002500453 6 6 0.000613855 -0.000555393 -0.001058735 7 6 0.001556825 -0.000923741 -0.001960935 8 6 0.004533217 -0.001421263 -0.005228087 9 6 0.000025968 -0.002205627 -0.001142961 10 1 -0.000083547 0.000151901 0.000084537 11 1 -0.000700396 -0.000440908 0.000253147 12 1 0.000033009 -0.000026595 -0.000086535 13 6 -0.001787336 0.001496799 0.001193673 14 6 -0.000419404 0.001048207 0.002581882 15 1 0.000330629 -0.000172542 -0.000346720 16 1 -0.000489910 -0.000507823 0.000069158 17 1 0.000139464 0.000081839 0.000073764 18 1 -0.000321955 0.000256411 0.000692988 19 1 -0.000365829 0.000285246 0.000239077 ------------------------------------------------------------------- Cartesian Forces: Max 0.014790003 RMS 0.002712769 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 = 0.000001963 at pt 33 Maximum DWI gradient std dev = 0.008030721 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 = 0.30383 NET REACTION COORDINATE UP TO THIS POINT = 3.65639 # 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 16 0 1.551645 -0.109803 -0.281384 2 8 0 0.567733 0.892188 -1.209496 3 8 0 1.766976 -1.501677 -0.638837 4 6 0 -0.422011 2.029198 0.623661 5 6 0 -0.719653 1.287510 -0.657226 6 6 0 -1.459161 -0.017128 -0.388819 7 6 0 -0.812642 -0.817747 0.680098 8 6 0 0.406576 -0.141246 1.250526 9 6 0 0.169583 1.291553 1.577540 10 1 0 -2.891519 0.161170 -1.957076 11 1 0 -0.653631 3.081891 0.687325 12 1 0 -1.164362 1.911405 -1.457047 13 6 0 -2.478334 -0.423516 -1.147218 14 6 0 -1.176024 -2.061058 1.009050 15 1 0 0.881088 -0.714061 2.064903 16 1 0 0.491015 1.665461 2.542678 17 1 0 -0.667104 -2.656129 1.752995 18 1 0 -2.003933 -2.580530 0.547243 19 1 0 -2.974070 -1.376672 -1.016763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.683288 0.000000 3 O 1.453084 2.737594 0.000000 4 C 3.047909 2.373363 4.341963 0.000000 5 C 2.693053 1.455556 3.736740 1.509757 0.000000 6 C 3.014147 2.368261 3.560106 2.507637 1.523481 7 C 2.648676 2.898254 2.976874 2.874173 2.495834 8 C 1.912831 2.673137 2.696508 2.406314 2.636144 9 C 2.707304 2.843516 3.907190 1.343126 2.405190 10 H 4.756372 3.613818 5.119022 4.030906 2.770424 11 H 3.998568 3.143956 5.350433 1.079751 2.243208 12 H 3.583875 2.024905 4.572892 2.212308 1.107576 13 C 4.133862 3.318656 4.409483 3.657907 2.502131 14 C 3.593438 4.084641 3.419019 4.176991 3.767978 15 H 2.513929 3.660589 2.952177 3.361654 3.738803 16 H 3.500261 3.831794 4.666999 2.156049 3.442085 17 H 3.942755 4.784529 3.602550 4.825739 4.622144 18 H 4.408316 4.664693 4.097618 4.874209 4.249924 19 H 4.756872 4.210609 4.757727 4.561134 3.508493 6 7 8 9 10 6 C 0.000000 7 C 1.483766 0.000000 8 C 2.486730 1.506497 0.000000 9 C 2.869149 2.493855 1.488630 0.000000 10 H 2.131402 3.497813 4.610596 4.810574 0.000000 11 H 3.377999 3.902885 3.439454 2.162284 4.531182 12 H 2.224243 3.484159 3.743284 3.372291 2.509267 13 C 1.333805 2.503804 3.761855 4.168601 1.080949 14 C 2.492359 1.336442 2.499722 3.657026 4.084009 15 H 3.461680 2.190241 1.102945 2.183175 5.583449 16 H 3.902302 3.366756 2.222831 1.083797 5.826853 17 H 3.489849 2.133527 2.780269 4.039186 5.162346 18 H 2.782808 2.131720 3.500752 4.558367 3.817898 19 H 2.130170 2.804194 4.253897 4.871589 1.804428 11 12 13 14 15 11 H 0.000000 12 H 2.495840 0.000000 13 C 4.356945 2.697104 0.000000 14 C 5.179413 4.675707 3.004505 0.000000 15 H 4.319992 4.845727 4.657022 2.675992 0.000000 16 H 2.599773 4.335731 5.176503 4.360960 2.458160 17 H 5.836155 5.604819 4.083668 1.080075 2.503160 18 H 5.822882 4.989944 2.783696 1.080996 3.756374 19 H 5.307271 3.778933 1.082256 2.793792 4.979755 16 17 18 19 16 H 0.000000 17 H 4.543234 0.000000 18 H 5.313659 1.801850 0.000000 19 H 5.825032 3.825004 2.199217 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): 1.3294441 1.1504266 0.9654411 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 352.7088323207 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000563 -0.000070 0.000399 Rot= 1.000000 -0.000011 -0.000078 0.000007 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) = -0.291774919509E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.82D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-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 16 0.004315069 0.003838052 0.009570184 2 8 0.000632282 -0.000913259 -0.003085883 3 8 -0.005229657 0.002504656 -0.003023884 4 6 -0.001175469 -0.001970352 -0.000345998 5 6 0.001457055 -0.001042553 -0.001957552 6 6 0.000557649 -0.000629361 -0.001085658 7 6 0.001060606 -0.000865368 -0.001505109 8 6 0.002215289 -0.001174088 -0.002288102 9 6 -0.000441083 -0.001767126 -0.000662488 10 1 -0.000146544 0.000154073 0.000132488 11 1 -0.000440598 -0.000347952 0.000123477 12 1 0.000082994 -0.000052362 -0.000113297 13 6 -0.001706105 0.001296645 0.001175545 14 6 -0.000551967 0.000883971 0.002297671 15 1 0.000123105 -0.000139990 -0.000135239 16 1 -0.000310179 -0.000295193 0.000016637 17 1 0.000044995 0.000112792 0.000148810 18 1 -0.000199364 0.000181217 0.000537645 19 1 -0.000288079 0.000226196 0.000200751 ------------------------------------------------------------------- Cartesian Forces: Max 0.009570184 RMS 0.001990127 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 = 0.000000995 at pt 33 Maximum DWI gradient std dev = 0.008720717 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 = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 3.95974 # 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 16 0 1.558792 -0.103766 -0.268694 2 8 0 0.571101 0.889203 -1.217192 3 8 0 1.751852 -1.494125 -0.649260 4 6 0 -0.426419 2.021069 0.621721 5 6 0 -0.713762 1.282611 -0.664838 6 6 0 -1.456586 -0.020080 -0.393264 7 6 0 -0.808920 -0.820927 0.674730 8 6 0 0.413250 -0.145797 1.244076 9 6 0 0.166643 1.285023 1.575492 10 1 0 -2.899874 0.168919 -1.949774 11 1 0 -0.672201 3.070157 0.691029 12 1 0 -1.159038 1.907862 -1.463527 13 6 0 -2.485706 -0.418373 -1.142241 14 6 0 -1.178752 -2.057923 1.018526 15 1 0 0.884303 -0.719773 2.060795 16 1 0 0.477554 1.655377 2.545218 17 1 0 -0.666900 -2.650227 1.762716 18 1 0 -2.014736 -2.575287 0.569250 19 1 0 -2.988603 -1.366979 -1.006823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.691500 0.000000 3 O 1.454373 2.719738 0.000000 4 C 3.041188 2.378606 4.326297 0.000000 5 C 2.691371 1.452838 3.713457 1.511000 0.000000 6 C 3.019111 2.370057 3.540116 2.501545 1.523989 7 C 2.647721 2.899720 2.960354 2.868111 2.495671 8 C 1.898027 2.674693 2.682269 2.405759 2.637130 9 C 2.695892 2.849446 3.896931 1.342819 2.407113 10 H 4.772850 3.619828 5.108386 4.020078 2.769559 11 H 3.996522 3.153358 5.339015 1.079722 2.243975 12 H 3.586207 2.022802 4.550805 2.213099 1.107752 13 C 4.149702 3.325574 4.399679 3.647342 2.502208 14 C 3.601363 4.092185 3.418746 4.166730 3.769496 15 H 2.502182 3.664983 2.949010 3.361716 3.740645 16 H 3.490237 3.840768 4.663463 2.156556 3.444219 17 H 3.945224 4.789579 3.606184 4.814635 4.621951 18 H 4.425005 4.677673 4.103762 4.863332 4.254279 19 H 4.776960 4.219728 4.755621 4.549265 3.508872 6 7 8 9 10 6 C 0.000000 7 C 1.483726 0.000000 8 C 2.488569 1.507864 0.000000 9 C 2.866036 2.489602 1.489261 0.000000 10 H 2.131084 3.498558 4.612647 4.803822 0.000000 11 H 3.367568 3.893520 3.438957 2.161628 4.511491 12 H 2.225074 3.484396 3.744425 3.373572 2.508160 13 C 1.333676 2.505004 3.764671 4.162040 1.080997 14 C 2.494625 1.336088 2.498313 3.646311 4.090463 15 H 3.462909 2.190527 1.103797 2.183978 5.585197 16 H 3.896502 3.359437 2.222911 1.083604 5.815628 17 H 3.491351 2.133125 2.776307 4.026914 5.168785 18 H 2.786943 2.131407 3.500418 4.546749 3.828788 19 H 2.130180 2.806566 4.257984 4.863850 1.804442 11 12 13 14 15 11 H 0.000000 12 H 2.496007 0.000000 13 C 4.338147 2.697154 0.000000 14 C 5.163435 4.678507 3.010842 0.000000 15 H 4.320015 4.847736 4.659103 2.670799 0.000000 16 H 2.600299 4.337305 5.165143 4.343125 2.457935 17 H 5.819909 5.605981 4.089989 1.080109 2.494341 18 H 5.804160 4.996301 2.793438 1.080918 3.751275 19 H 5.285508 3.778950 1.082172 2.802678 4.982826 16 17 18 19 16 H 0.000000 17 H 4.523307 0.000000 18 H 5.292870 1.801843 0.000000 19 H 5.810841 3.835020 2.211885 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): 1.3340392 1.1490172 0.9673876 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 352.8389674690 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000610 -0.000034 0.000463 Rot= 1.000000 0.000042 -0.000076 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) = -0.301060227271E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 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=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.74D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.43D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-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 16 0.004167767 0.003022227 0.005979997 2 8 0.001331044 -0.000830270 -0.001660870 3 8 -0.003957591 0.002397547 -0.003105551 4 6 -0.000864524 -0.001594556 -0.000532357 5 6 0.001217280 -0.001099790 -0.001506787 6 6 0.000476628 -0.000751070 -0.000989956 7 6 0.000601661 -0.000788150 -0.000938596 8 6 0.000957734 -0.000834651 -0.000812202 9 6 -0.000801567 -0.001222691 -0.000270795 10 1 -0.000153250 0.000134752 0.000147955 11 1 -0.000262771 -0.000240222 0.000014902 12 1 0.000103824 -0.000080844 -0.000119791 13 6 -0.001520428 0.001053234 0.001156967 14 6 -0.000678787 0.000668150 0.001924064 15 1 0.000024681 -0.000090105 -0.000035903 16 1 -0.000239764 -0.000153511 0.000011788 17 1 -0.000039608 0.000116251 0.000192461 18 1 -0.000123431 0.000105700 0.000361871 19 1 -0.000238899 0.000187999 0.000182802 ------------------------------------------------------------------- Cartesian Forces: Max 0.005979997 RMS 0.001482125 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 = 0.000000396 at pt 27 Maximum DWI gradient std dev = 0.008811348 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 = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26329 # 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 16 0 1.566883 -0.097923 -0.258140 2 8 0 0.577591 0.886478 -1.222179 3 8 0 1.737736 -1.485250 -0.662802 4 6 0 -0.430621 2.013015 0.618392 5 6 0 -0.707298 1.276287 -0.672513 6 6 0 -1.453502 -0.024302 -0.398073 7 6 0 -0.806161 -0.824544 0.670642 8 6 0 0.416826 -0.149796 1.241209 9 6 0 0.161377 1.279313 1.574422 10 1 0 -2.910067 0.177262 -1.940327 11 1 0 -0.686688 3.059469 0.690065 12 1 0 -1.151712 1.901701 -1.471785 13 6 0 -2.494108 -0.413137 -1.135946 14 6 0 -1.182951 -2.055101 1.028729 15 1 0 0.884710 -0.724225 2.059973 16 1 0 0.462539 1.648524 2.547528 17 1 0 -0.671464 -2.643166 1.776564 18 1 0 -2.023956 -2.571662 0.588247 19 1 0 -3.004841 -1.356632 -0.994709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696207 0.000000 3 O 1.455203 2.698876 0.000000 4 C 3.035522 2.381865 4.310579 0.000000 5 C 2.689249 1.450870 3.688410 1.511871 0.000000 6 C 3.024522 2.373608 3.519723 2.496027 1.524359 7 C 2.649897 2.902609 2.947204 2.862779 2.495461 8 C 1.890336 2.677311 2.674603 2.404957 2.638124 9 C 2.688961 2.854563 3.890101 1.342674 2.409008 10 H 4.790466 3.630769 5.098832 4.008078 2.769007 11 H 3.993345 3.158634 5.325650 1.079709 2.244278 12 H 3.586390 2.020760 4.524909 2.213867 1.107919 13 C 4.166720 3.336431 4.391104 3.636193 2.502322 14 C 3.612224 4.101095 3.422925 4.157396 3.770757 15 H 2.496250 3.668952 2.953019 3.361657 3.742060 16 H 3.484455 3.847680 4.663999 2.156885 3.446120 17 H 3.953287 4.796977 3.618773 4.804102 4.621836 18 H 4.441833 4.690888 4.110443 4.853750 4.257912 19 H 4.798703 4.232860 4.755916 4.536874 3.509241 6 7 8 9 10 6 C 0.000000 7 C 1.483775 0.000000 8 C 2.490205 1.508817 0.000000 9 C 2.863212 2.485792 1.489509 0.000000 10 H 2.130905 3.499599 4.614906 4.796013 0.000000 11 H 3.358823 3.885899 3.438151 2.161078 4.491046 12 H 2.225629 3.484511 3.745570 3.375048 2.506997 13 C 1.333608 2.506428 3.767460 4.154766 1.081028 14 C 2.496618 1.335839 2.496922 3.636387 4.096544 15 H 3.463974 2.190742 1.104201 2.184751 5.587076 16 H 3.891802 3.353859 2.223176 1.083490 5.803441 17 H 3.492718 2.132743 2.772701 4.015012 5.175079 18 H 2.790571 2.131252 3.499887 4.536323 3.838680 19 H 2.130194 2.809040 4.261876 4.855262 1.804441 11 12 13 14 15 11 H 0.000000 12 H 2.496051 0.000000 13 C 4.319731 2.696904 0.000000 14 C 5.149737 4.680794 3.016786 0.000000 15 H 4.319986 4.849312 4.661233 2.666442 0.000000 16 H 2.600319 4.338754 5.153658 4.327958 2.458836 17 H 5.805235 5.606981 4.096069 1.080138 2.486831 18 H 5.788634 5.001552 2.802341 1.080810 3.746911 19 H 5.264432 3.778680 1.082118 2.810951 4.985943 16 17 18 19 16 H 0.000000 17 H 4.505435 0.000000 18 H 5.275548 1.801790 0.000000 19 H 5.796648 3.844447 2.223551 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): 1.3382669 1.1464588 0.9688524 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 352.9262579505 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000662 -0.000001 0.000486 Rot= 1.000000 0.000090 -0.000065 0.000054 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) = -0.308157301560E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 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=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.22D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 16 0.003302687 0.001975534 0.003858181 2 8 0.001609005 -0.000435201 -0.000728326 3 8 -0.002677548 0.002114580 -0.002965432 4 6 -0.000631525 -0.001163249 -0.000611291 5 6 0.001017822 -0.001031958 -0.001165087 6 6 0.000390991 -0.000773101 -0.000803984 7 6 0.000312612 -0.000693124 -0.000490207 8 6 0.000383767 -0.000546265 -0.000254598 9 6 -0.000958375 -0.000791306 -0.000117082 10 1 -0.000126314 0.000102754 0.000139943 11 1 -0.000160439 -0.000152769 -0.000043818 12 1 0.000098064 -0.000094607 -0.000111737 13 6 -0.001232216 0.000809295 0.001134855 14 6 -0.000733235 0.000484165 0.001556420 15 1 -0.000005608 -0.000047307 0.000000954 16 1 -0.000213382 -0.000084145 0.000007395 17 1 -0.000089539 0.000103153 0.000187622 18 1 -0.000092522 0.000059031 0.000231306 19 1 -0.000194246 0.000164520 0.000174887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003858181 RMS 0.001111038 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009960211 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56735 # 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 16 0 1.574763 -0.093159 -0.249069 2 8 0 0.586586 0.885248 -1.224645 3 8 0 1.726051 -1.475685 -0.678962 4 6 0 -0.434841 2.005718 0.613861 5 6 0 -0.700475 1.269160 -0.680255 6 6 0 -1.449931 -0.029380 -0.402707 7 6 0 -0.804231 -0.828502 0.667966 8 6 0 0.418513 -0.153202 1.240055 9 6 0 0.154187 1.274535 1.573560 10 1 0 -2.920641 0.185158 -1.929548 11 1 0 -0.698577 3.050254 0.685526 12 1 0 -1.143560 1.893418 -1.481382 13 6 0 -2.502836 -0.408116 -1.128219 14 6 0 -1.188595 -2.052598 1.039295 15 1 0 0.883873 -0.727014 2.060913 16 1 0 0.445334 1.643647 2.549653 17 1 0 -0.680074 -2.635910 1.792859 18 1 0 -2.032757 -2.568766 0.604589 19 1 0 -3.022203 -1.345749 -0.979846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.698683 0.000000 3 O 1.455704 2.677715 0.000000 4 C 3.031244 2.383038 4.296628 0.000000 5 C 2.686734 1.449232 3.663632 1.512553 0.000000 6 C 3.029265 2.378976 3.500711 2.491073 1.524770 7 C 2.653544 2.907454 2.938603 2.858703 2.495727 8 C 1.886268 2.679808 2.672310 2.404427 2.638719 9 C 2.685256 2.858053 3.886942 1.342611 2.410427 10 H 4.807300 3.645223 5.090590 3.995319 2.768561 11 H 3.990312 3.160324 5.312699 1.079698 2.244473 12 H 3.585298 2.018842 4.497710 2.214710 1.108074 13 C 4.183170 3.350614 4.384634 3.624643 2.502485 14 C 3.624284 4.111889 3.432258 4.149587 3.772160 15 H 2.493013 3.671874 2.962547 3.361664 3.742842 16 H 3.482090 3.852331 4.668450 2.157103 3.447525 17 H 3.964763 4.807111 3.639431 4.795298 4.622367 18 H 4.457753 4.705026 4.119583 4.845547 4.260924 19 H 4.820281 4.249780 4.759551 4.524011 3.509690 6 7 8 9 10 6 C 0.000000 7 C 1.483869 0.000000 8 C 2.491000 1.509443 0.000000 9 C 2.859899 2.482223 1.489808 0.000000 10 H 2.130787 3.500539 4.616364 4.786760 0.000000 11 H 3.351556 3.880235 3.437663 2.160784 4.470454 12 H 2.225883 3.484780 3.746324 3.376364 2.505398 13 C 1.333572 2.507641 3.769347 4.146166 1.081047 14 C 2.498215 1.335677 2.496158 3.627440 4.101410 15 H 3.464500 2.190958 1.104368 2.185441 5.588395 16 H 3.886835 3.348684 2.223609 1.083406 5.789665 17 H 3.493879 2.132492 2.770618 4.004455 5.180239 18 H 2.793351 2.131152 3.499641 4.526874 3.846334 19 H 2.130247 2.811090 4.264815 4.845123 1.804418 11 12 13 14 15 11 H 0.000000 12 H 2.496352 0.000000 13 C 4.301783 2.696185 0.000000 14 C 5.138518 4.682615 3.021534 0.000000 15 H 4.320138 4.850258 4.662837 2.663832 0.000000 16 H 2.600393 4.340071 5.140834 4.314294 2.459922 17 H 5.793012 5.608056 4.101003 1.080141 2.482270 18 H 5.775809 5.005300 2.809271 1.080744 3.744283 19 H 5.243810 3.777968 1.082087 2.817567 4.988634 16 17 18 19 16 H 0.000000 17 H 4.489308 0.000000 18 H 5.260098 1.801734 0.000000 19 H 5.780801 3.852009 2.232758 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): 1.3421558 1.1432302 0.9697242 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 352.9755527650 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000716 0.000021 0.000493 Rot= 1.000000 0.000126 -0.000055 0.000066 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) = -0.313632304767E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9991 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=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.01D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-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 16 0.002371938 0.001043917 0.002571767 2 8 0.001551194 -0.000039091 -0.000199279 3 8 -0.001612910 0.001734153 -0.002603587 4 6 -0.000508467 -0.000801333 -0.000584730 5 6 0.000805253 -0.000846112 -0.000901189 6 6 0.000301401 -0.000680224 -0.000608650 7 6 0.000146754 -0.000581776 -0.000217536 8 6 0.000129949 -0.000360118 -0.000074246 9 6 -0.000923323 -0.000504227 -0.000113715 10 1 -0.000094358 0.000069896 0.000120303 11 1 -0.000107684 -0.000098070 -0.000060652 12 1 0.000081275 -0.000090968 -0.000095904 13 6 -0.000909028 0.000591313 0.001064600 14 6 -0.000709768 0.000364066 0.001224342 15 1 -0.000012886 -0.000020272 0.000013098 16 1 -0.000184096 -0.000052101 -0.000004900 17 1 -0.000104850 0.000086356 0.000153201 18 1 -0.000077980 0.000039650 0.000154194 19 1 -0.000142414 0.000144939 0.000162883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603587 RMS 0.000825975 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012728687 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 = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87173 # 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 16 0 1.582041 -0.089818 -0.241018 2 8 0 0.597253 0.885956 -1.225038 3 8 0 1.717395 -1.465946 -0.696946 4 6 0 -0.439556 1.999253 0.608543 5 6 0 -0.693631 1.261885 -0.688077 6 6 0 -1.446002 -0.034767 -0.406988 7 6 0 -0.802958 -0.832622 0.666374 8 6 0 0.419094 -0.156259 1.239543 9 6 0 0.145782 1.270462 1.572279 10 1 0 -2.931129 0.192010 -1.917924 11 1 0 -0.709662 3.042210 0.679061 12 1 0 -1.135282 1.883870 -1.491937 13 6 0 -2.511427 -0.403459 -1.119208 14 6 0 -1.195563 -2.050152 1.050112 15 1 0 0.882405 -0.728431 2.062785 16 1 0 0.426817 1.639869 2.551142 17 1 0 -0.691543 -2.628734 1.810282 18 1 0 -2.042189 -2.565715 0.619573 19 1 0 -3.039697 -1.334699 -0.962330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.700070 0.000000 3 O 1.455994 2.658015 0.000000 4 C 3.028668 2.382525 4.285364 0.000000 5 C 2.684333 1.447768 3.640630 1.513106 0.000000 6 C 3.033087 2.385755 3.484168 2.486257 1.525246 7 C 2.657695 2.914026 2.934607 2.855683 2.496688 8 C 1.883858 2.681811 2.674108 2.404512 2.639130 9 C 2.683515 2.859485 3.886809 1.342589 2.411202 10 H 4.822877 3.662121 5.084131 3.982097 2.768312 11 H 3.988489 3.159597 5.301648 1.079670 2.244745 12 H 3.583865 2.017114 4.471135 2.215709 1.108203 13 C 4.198341 3.367148 4.380652 3.612589 2.502724 14 C 3.636621 4.124467 3.446568 4.142971 3.773966 15 H 2.490948 3.673872 2.976113 3.361943 3.743325 16 H 3.481740 3.854474 4.675655 2.157186 3.448306 17 H 3.977827 4.819462 3.666231 4.788104 4.623712 18 H 4.472776 4.720517 4.132455 4.838129 4.263693 19 H 4.840504 4.269394 4.766296 4.510389 3.510197 6 7 8 9 10 6 C 0.000000 7 C 1.483976 0.000000 8 C 2.490864 1.509769 0.000000 9 C 2.855677 2.478656 1.490285 0.000000 10 H 2.130718 3.501083 4.616804 4.776186 0.000000 11 H 3.345068 3.875976 3.437795 2.160720 4.450043 12 H 2.225945 3.485410 3.746892 3.377398 2.503781 13 C 1.333537 2.508256 3.769982 4.136045 1.081056 14 C 2.499527 1.335579 2.495963 3.619163 4.104719 15 H 3.464451 2.191179 1.104429 2.186043 5.588944 16 H 3.881029 3.343338 2.224057 1.083335 5.774482 17 H 3.494876 2.132359 2.769908 3.995184 5.183808 18 H 2.795526 2.131078 3.499679 4.517867 3.851513 19 H 2.130280 2.812074 4.266169 4.833051 1.804380 11 12 13 14 15 11 H 0.000000 12 H 2.497226 0.000000 13 C 4.284013 2.695288 0.000000 14 C 5.128930 4.684248 3.024738 0.000000 15 H 4.320544 4.850900 4.663558 2.662781 0.000000 16 H 2.600544 4.341219 5.126396 4.301333 2.460670 17 H 5.782698 5.609381 4.104356 1.080117 2.480368 18 H 5.764372 5.007970 2.814052 1.080715 3.743224 19 H 5.223079 3.777097 1.082075 2.821812 4.990166 16 17 18 19 16 H 0.000000 17 H 4.474436 0.000000 18 H 5.245368 1.801667 0.000000 19 H 5.762748 3.856907 2.238937 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): 1.3458284 1.1395912 0.9699766 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 352.9926893413 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000764 0.000034 0.000500 Rot= 1.000000 0.000152 -0.000050 0.000071 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) = -0.317776876488E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9991 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=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=7.67D-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 16 0.001616362 0.000391495 0.001677530 2 8 0.001283827 0.000197765 0.000071977 3 8 -0.000837643 0.001333536 -0.002064965 4 6 -0.000433763 -0.000537745 -0.000480239 5 6 0.000588391 -0.000622160 -0.000667049 6 6 0.000195842 -0.000534341 -0.000448913 7 6 0.000048117 -0.000459925 -0.000078312 8 6 0.000026337 -0.000243530 -0.000032574 9 6 -0.000757540 -0.000323651 -0.000136636 10 1 -0.000067289 0.000042965 0.000095842 11 1 -0.000079344 -0.000066356 -0.000053988 12 1 0.000063241 -0.000076279 -0.000074537 13 6 -0.000613404 0.000408633 0.000912278 14 6 -0.000624133 0.000303087 0.000924519 15 1 -0.000013139 -0.000006537 0.000013239 16 1 -0.000143191 -0.000035681 -0.000016197 17 1 -0.000097619 0.000071669 0.000111809 18 1 -0.000065541 0.000033504 0.000107841 19 1 -0.000089511 0.000123551 0.000138374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064965 RMS 0.000596359 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017073213 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 = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17635 # 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 16 0 1.588814 -0.087782 -0.233844 2 8 0 0.608830 0.888401 -1.223757 3 8 0 1.711862 -1.456316 -0.715875 4 6 0 -0.445108 1.993339 0.602946 5 6 0 -0.687055 1.254793 -0.695855 6 6 0 -1.441965 -0.040151 -0.411023 7 6 0 -0.802232 -0.836709 0.665428 8 6 0 0.419119 -0.159218 1.239032 9 6 0 0.136855 1.266754 1.570388 10 1 0 -2.941596 0.197762 -1.905823 11 1 0 -0.721282 3.034747 0.672080 12 1 0 -1.127127 1.873785 -1.503020 13 6 0 -2.519765 -0.399192 -1.109345 14 6 0 -1.203848 -2.047337 1.061291 15 1 0 0.880641 -0.729073 2.064906 16 1 0 0.408148 1.636554 2.551777 17 1 0 -0.705171 -2.621312 1.828389 18 1 0 -2.052972 -2.561809 0.634402 19 1 0 -3.056671 -1.323815 -0.942924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.700950 0.000000 3 O 1.456153 2.640516 0.000000 4 C 3.027890 2.380865 4.276907 0.000000 5 C 2.682450 1.446458 3.620126 1.513563 0.000000 6 C 3.036327 2.393430 3.470603 2.481318 1.525745 7 C 2.662081 2.921664 2.934719 2.853176 2.498147 8 C 1.882193 2.683063 2.678677 2.405202 2.639476 9 C 2.682948 2.858874 3.888800 1.342591 2.411396 10 H 4.837526 3.680723 5.080021 3.968686 2.768446 11 H 3.988412 3.157562 5.293039 1.079621 2.245140 12 H 3.582581 2.015568 4.446237 2.216875 1.108300 13 C 4.212351 3.385129 4.379383 3.600048 2.503092 14 C 3.649135 4.138334 3.465399 4.136765 3.776069 15 H 2.489380 3.674971 2.992082 3.362509 3.743688 16 H 3.482383 3.854175 4.684343 2.157148 3.448526 17 H 3.991734 4.833248 3.697640 4.781668 4.625616 18 H 4.487456 4.737288 4.149619 4.830692 4.266352 19 H 4.859125 4.290532 4.775773 4.495940 3.510747 6 7 8 9 10 6 C 0.000000 7 C 1.484086 0.000000 8 C 2.490079 1.509872 0.000000 9 C 2.850731 2.474954 1.490928 0.000000 10 H 2.130709 3.501192 4.616487 4.764835 0.000000 11 H 3.338786 3.872308 3.438511 2.160822 4.429882 12 H 2.225922 3.486331 3.747376 3.378162 2.502718 13 C 1.333498 2.508219 3.769549 4.124800 1.081052 14 C 2.500640 1.335523 2.496118 3.611075 4.106580 15 H 3.464006 2.191389 1.104448 2.186571 5.588847 16 H 3.874590 3.337719 2.224459 1.083271 5.758568 17 H 3.495744 2.132301 2.770068 3.986556 5.185857 18 H 2.797320 2.131028 3.499893 4.508803 3.854560 19 H 2.130255 2.811861 4.265950 4.819377 1.804332 11 12 13 14 15 11 H 0.000000 12 H 2.498721 0.000000 13 C 4.266140 2.694595 0.000000 14 C 5.119758 4.685805 3.026496 0.000000 15 H 4.321164 4.851402 4.663417 2.662735 0.000000 16 H 2.600734 4.342204 5.110847 4.288489 2.460993 17 H 5.773067 5.610903 4.106197 1.080077 2.480183 18 H 5.752934 5.010015 2.816995 1.080706 3.743173 19 H 5.201859 3.776439 1.082077 2.823705 4.990309 16 17 18 19 16 H 0.000000 17 H 4.460067 0.000000 18 H 5.230649 1.801586 0.000000 19 H 5.742969 3.859174 2.242320 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): 1.3494781 1.1355650 0.9696340 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 352.9831999742 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000807 0.000044 0.000513 Rot= 1.000000 0.000170 -0.000049 0.000074 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) = -0.320741267888E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 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=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.30D-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 16 0.001038285 0.000028587 0.000976450 2 8 0.000901213 0.000259426 0.000172478 3 8 -0.000327385 0.000950543 -0.001417504 4 6 -0.000347687 -0.000350634 -0.000333201 5 6 0.000383364 -0.000408884 -0.000441227 6 6 0.000078082 -0.000382950 -0.000324550 7 6 -0.000012200 -0.000343904 -0.000015587 8 6 -0.000002092 -0.000163284 -0.000037873 9 6 -0.000526707 -0.000211000 -0.000127485 10 1 -0.000043449 0.000023785 0.000069040 11 1 -0.000058171 -0.000046968 -0.000037674 12 1 0.000046018 -0.000056277 -0.000049202 13 6 -0.000358728 0.000262457 0.000683458 14 6 -0.000491990 0.000275638 0.000648701 15 1 -0.000009802 -0.000001820 0.000007101 16 1 -0.000097026 -0.000026545 -0.000021041 17 1 -0.000078803 0.000060061 0.000071721 18 1 -0.000050791 0.000031750 0.000075190 19 1 -0.000042130 0.000100018 0.000101204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417504 RMS 0.000398477 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024261750 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 = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48112 # 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 16 0 1.595353 -0.086620 -0.227667 2 8 0 0.620576 0.892092 -1.221253 3 8 0 1.709645 -1.446851 -0.734903 4 6 0 -0.451573 1.987501 0.597632 5 6 0 -0.680980 1.247970 -0.703346 6 6 0 -1.438112 -0.045463 -0.415019 7 6 0 -0.802043 -0.840647 0.664767 8 6 0 0.419047 -0.162408 1.238012 9 6 0 0.127978 1.262897 1.568032 10 1 0 -2.952012 0.202726 -1.893745 11 1 0 -0.734127 3.027194 0.665754 12 1 0 -1.119262 1.863737 -1.514033 13 6 0 -2.527841 -0.395262 -1.099307 14 6 0 -1.213866 -2.043571 1.073332 15 1 0 0.879002 -0.729785 2.066472 16 1 0 0.390223 1.632913 2.551728 17 1 0 -0.721108 -2.612940 1.847591 18 1 0 -2.066107 -2.556204 0.650452 19 1 0 -3.072829 -1.313298 -0.922921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701553 0.000000 3 O 1.456221 2.625502 0.000000 4 C 3.028697 2.378605 4.270982 0.000000 5 C 2.681249 1.445311 3.602519 1.513961 0.000000 6 C 3.039524 2.401503 3.460432 2.476220 1.526220 7 C 2.666928 2.929727 2.938561 2.850572 2.499741 8 C 1.880866 2.683387 2.684741 2.406278 2.639715 9 C 2.683080 2.856616 3.892032 1.342612 2.411181 10 H 4.851605 3.700116 5.078885 3.955323 2.768966 11 H 3.990052 3.155103 5.286865 1.079554 2.245639 12 H 3.581587 2.014162 4.423771 2.218164 1.108365 13 C 4.225606 3.403627 4.381201 3.587207 2.503576 14 C 3.662509 4.153121 3.488941 4.130003 3.778199 15 H 2.487949 3.675105 3.008630 3.363268 3.743921 16 H 3.483413 3.851916 4.693375 2.157046 3.448356 17 H 4.006867 4.848006 3.733310 4.774841 4.627690 18 H 4.502913 4.755238 4.172071 4.822320 4.268850 19 H 4.876479 4.312074 4.788032 4.480886 3.511303 6 7 8 9 10 6 C 0.000000 7 C 1.484196 0.000000 8 C 2.489021 1.509861 0.000000 9 C 2.845512 2.470977 1.491686 0.000000 10 H 2.130756 3.500997 4.615763 4.753336 0.000000 11 H 3.332399 3.868437 3.439600 2.161035 4.409951 12 H 2.225880 3.487332 3.747720 3.378718 2.502421 13 C 1.333461 2.507728 3.768478 4.113097 1.081038 14 C 2.501582 1.335496 2.496458 3.602501 4.107377 15 H 3.463396 2.191571 1.104455 2.187067 5.588342 16 H 3.867990 3.331760 2.224828 1.083209 5.742665 17 H 3.496489 2.132287 2.770676 3.977589 5.186763 18 H 2.798826 2.131008 3.500211 4.499055 3.856094 19 H 2.130181 2.810804 4.264666 4.804872 1.804280 11 12 13 14 15 11 H 0.000000 12 H 2.500686 0.000000 13 C 4.248065 2.694284 0.000000 14 C 5.109689 4.687266 3.027179 0.000000 15 H 4.321931 4.851745 4.662686 2.663167 0.000000 16 H 2.600976 4.343067 5.094963 4.274962 2.461041 17 H 5.762639 5.612457 4.106895 1.080032 2.480833 18 H 5.740099 5.011725 2.818604 1.080710 3.743606 19 H 5.180085 3.776161 1.082088 2.823839 4.989382 16 17 18 19 16 H 0.000000 17 H 4.445013 0.000000 18 H 5.215085 1.801494 0.000000 19 H 5.722419 3.859456 2.243615 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): 1.3533273 1.1309603 0.9687380 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 352.9497590275 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000855 0.000052 0.000538 Rot= 1.000000 0.000180 -0.000051 0.000081 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) = -0.322602606541E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9991 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=9.03D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.09D-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 16 0.000563889 -0.000106540 0.000407809 2 8 0.000467920 0.000191882 0.000147187 3 8 -0.000025235 0.000594579 -0.000738340 4 6 -0.000218773 -0.000206125 -0.000174759 5 6 0.000200081 -0.000217038 -0.000224115 6 6 -0.000033951 -0.000241420 -0.000215103 7 6 -0.000053599 -0.000253572 0.000018741 8 6 0.000000496 -0.000103308 -0.000046618 9 6 -0.000278205 -0.000135661 -0.000079961 10 1 -0.000019831 0.000010688 0.000040691 11 1 -0.000034564 -0.000033059 -0.000019634 12 1 0.000028642 -0.000033836 -0.000022351 13 6 -0.000131382 0.000143854 0.000405926 14 6 -0.000321396 0.000256954 0.000384215 15 1 -0.000004501 -0.000002389 -0.000000487 16 1 -0.000051931 -0.000020970 -0.000019720 17 1 -0.000054174 0.000050381 0.000032836 18 1 -0.000031410 0.000031020 0.000047849 19 1 -0.000002075 0.000074559 0.000055834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738340 RMS 0.000220402 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.040145520 at pt 73 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78580 # 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 16 0 1.601723 -0.085419 -0.223275 2 8 0 0.630817 0.896183 -1.218546 3 8 0 1.712704 -1.437330 -0.752849 4 6 0 -0.458215 1.981046 0.593816 5 6 0 -0.676004 1.241663 -0.709667 6 6 0 -1.434932 -0.050668 -0.419048 7 6 0 -0.802948 -0.844314 0.664409 8 6 0 0.419385 -0.166769 1.235759 9 6 0 0.120310 1.257704 1.565811 10 1 0 -2.960904 0.206769 -1.883790 11 1 0 -0.747319 3.018850 0.662095 12 1 0 -1.112650 1.854966 -1.523154 13 6 0 -2.534833 -0.392125 -1.091073 14 6 0 -1.227735 -2.037518 1.087988 15 1 0 0.878387 -0.732541 2.065865 16 1 0 0.374895 1.627113 2.551667 17 1 0 -0.741652 -2.602142 1.869848 18 1 0 -2.084933 -2.546635 0.670876 19 1 0 -3.086787 -1.304253 -0.905940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701988 0.000000 3 O 1.456169 2.613931 0.000000 4 C 3.030059 2.376463 4.267516 0.000000 5 C 2.680627 1.444332 3.589539 1.514328 0.000000 6 C 3.043157 2.408951 3.455701 2.471383 1.526614 7 C 2.673265 2.937776 2.947676 2.847188 2.501099 8 C 1.879713 2.682943 2.691015 2.407360 2.639743 9 C 2.683168 2.853763 3.895524 1.342642 2.410845 10 H 4.864180 3.717297 5.081801 3.943354 2.769537 11 H 3.992288 3.153060 5.283116 1.079481 2.246155 12 H 3.580865 2.012890 4.406269 2.219402 1.108405 13 C 4.237716 3.420136 4.387302 3.575351 2.503993 14 C 3.679121 4.169043 3.520666 4.121313 3.780080 15 H 2.486391 3.674423 3.022905 3.364073 3.743954 16 H 3.483988 3.848930 4.701103 2.156970 3.448080 17 H 4.025726 4.864168 3.776134 4.765942 4.629584 18 H 4.522004 4.774747 4.204712 4.811657 4.271087 19 H 4.892209 4.331307 4.803775 4.466749 3.511707 6 7 8 9 10 6 C 0.000000 7 C 1.484303 0.000000 8 C 2.488043 1.509836 0.000000 9 C 2.840824 2.466457 1.492483 0.000000 10 H 2.130805 3.500695 4.614918 4.743215 0.000000 11 H 3.326202 3.863565 3.440706 2.161277 4.391957 12 H 2.225838 3.488188 3.747819 3.379145 2.502529 13 C 1.333414 2.507113 3.767272 4.102530 1.081023 14 C 2.502332 1.335515 2.496906 3.592218 4.107574 15 H 3.462830 2.191679 1.104471 2.187649 5.587685 16 H 3.862068 3.325208 2.225221 1.083138 5.728718 17 H 3.497100 2.132324 2.771483 3.966589 5.186990 18 H 2.800051 2.131062 3.500637 4.487427 3.856796 19 H 2.130062 2.809530 4.263095 4.791518 1.804225 11 12 13 14 15 11 H 0.000000 12 H 2.502680 0.000000 13 C 4.231259 2.694201 0.000000 14 C 5.096964 4.688576 3.027232 0.000000 15 H 4.322779 4.851853 4.661782 2.663636 0.000000 16 H 2.601303 4.343831 5.080688 4.259143 2.461194 17 H 5.749283 5.613904 4.106912 1.079992 2.481604 18 H 5.723977 5.013302 2.819359 1.080727 3.744088 19 H 5.159560 3.776087 1.082083 2.823030 4.988094 16 17 18 19 16 H 0.000000 17 H 4.426981 0.000000 18 H 5.196951 1.801394 0.000000 19 H 5.703612 3.858649 2.243562 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): 1.3575199 1.1251200 0.9673479 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 352.8828655420 Hartrees. Integral buffers will 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: "H:\Year 3 Comp Lab\Ex3\Reaction site b\Exo\IRC.chk" B after Tr= -0.000902 0.000050 0.000588 Rot= 1.000000 0.000181 -0.000046 0.000107 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) = -0.323436804744E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9991 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=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.96D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=6.94D-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 16 0.000143425 -0.000099305 0.000004466 2 8 0.000063923 0.000056975 0.000044700 3 8 0.000088552 0.000263399 -0.000142697 4 6 -0.000050741 -0.000072276 -0.000034733 5 6 0.000048185 -0.000050204 -0.000032798 6 6 -0.000094150 -0.000108820 -0.000090934 7 6 -0.000095468 -0.000226103 0.000066489 8 6 0.000000755 -0.000052805 -0.000030883 9 6 -0.000048520 -0.000064088 -0.000012765 10 1 0.000001729 0.000000336 0.000011059 11 1 -0.000006452 -0.000018935 -0.000004836 12 1 0.000009810 -0.000010445 0.000000199 13 6 0.000052567 0.000032758 0.000111732 14 6 -0.000100644 0.000249683 0.000105052 15 1 0.000000374 -0.000004342 -0.000004239 16 1 -0.000011964 -0.000014149 -0.000013330 17 1 -0.000025631 0.000043429 -0.000007873 18 1 0.000000300 0.000034104 0.000021203 19 1 0.000023952 0.000040788 0.000010188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263399 RMS 0.000079911 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.105067532 at pt 149 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 = 0.30105 NET REACTION COORDINATE UP TO THIS POINT = 6.08685 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001262 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04188 -6.08685 2 -0.04180 -5.78580 3 -0.04161 -5.48112 4 -0.04131 -5.17635 5 -0.04090 -4.87173 6 -0.04035 -4.56735 7 -0.03964 -4.26329 8 -0.03871 -3.95974 9 -0.03746 -3.65639 10 -0.03575 -3.35256 11 -0.03347 -3.04842 12 -0.03055 -2.74432 13 -0.02693 -2.44001 14 -0.02263 -2.13531 15 -0.01786 -1.83038 16 -0.01300 -1.52534 17 -0.00847 -1.22026 18 -0.00470 -0.91518 19 -0.00199 -0.61010 20 -0.00046 -0.30506 21 0.00000 0.00000 22 -0.00036 0.30499 23 -0.00126 0.60998 24 -0.00246 0.91500 25 -0.00380 1.22004 26 -0.00518 1.52510 27 -0.00653 1.83018 28 -0.00783 2.13527 29 -0.00906 2.44037 30 -0.01020 2.74548 31 -0.01126 3.05059 32 -0.01224 3.35570 33 -0.01314 3.66082 34 -0.01396 3.96593 35 -0.01471 4.27103 36 -0.01540 4.57613 37 -0.01602 4.88122 38 -0.01659 5.18631 39 -0.01711 5.49139 40 -0.01759 5.79647 41 -0.01803 6.10155 42 -0.01843 6.40663 43 -0.01879 6.71172 44 -0.01913 7.01682 45 -0.01944 7.32192 46 -0.01972 7.62703 47 -0.01998 7.93214 48 -0.02022 8.23725 49 -0.02044 8.54236 50 -0.02064 8.84746 51 -0.02083 9.15257 52 -0.02100 9.45768 53 -0.02116 9.76278 54 -0.02131 10.06788 55 -0.02144 10.37298 56 -0.02157 10.67808 57 -0.02169 10.98318 58 -0.02180 11.28828 59 -0.02191 11.59338 60 -0.02200 11.89849 61 -0.02209 12.20359 62 -0.02218 12.50869 63 -0.02226 12.81379 64 -0.02233 13.11889 65 -0.02240 13.42399 66 -0.02246 13.72909 67 -0.02252 14.03419 68 -0.02258 14.33929 69 -0.02263 14.64439 70 -0.02268 14.94949 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.601723 -0.085419 -0.223275 2 8 0 0.630817 0.896183 -1.218546 3 8 0 1.712704 -1.437330 -0.752849 4 6 0 -0.458215 1.981046 0.593816 5 6 0 -0.676004 1.241663 -0.709667 6 6 0 -1.434932 -0.050668 -0.419048 7 6 0 -0.802948 -0.844314 0.664409 8 6 0 0.419385 -0.166769 1.235759 9 6 0 0.120310 1.257704 1.565811 10 1 0 -2.960904 0.206769 -1.883790 11 1 0 -0.747319 3.018850 0.662095 12 1 0 -1.112650 1.854966 -1.523154 13 6 0 -2.534833 -0.392125 -1.091073 14 6 0 -1.227735 -2.037518 1.087988 15 1 0 0.878387 -0.732541 2.065865 16 1 0 0.374895 1.627113 2.551667 17 1 0 -0.741652 -2.602142 1.869848 18 1 0 -2.084933 -2.546635 0.670876 19 1 0 -3.086787 -1.304253 -0.905940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701988 0.000000 3 O 1.456169 2.613931 0.000000 4 C 3.030059 2.376463 4.267516 0.000000 5 C 2.680627 1.444332 3.589539 1.514328 0.000000 6 C 3.043157 2.408951 3.455701 2.471383 1.526614 7 C 2.673265 2.937776 2.947676 2.847188 2.501099 8 C 1.879713 2.682943 2.691015 2.407360 2.639743 9 C 2.683168 2.853763 3.895524 1.342642 2.410845 10 H 4.864180 3.717297 5.081801 3.943354 2.769537 11 H 3.992288 3.153060 5.283116 1.079481 2.246155 12 H 3.580865 2.012890 4.406269 2.219402 1.108405 13 C 4.237716 3.420136 4.387302 3.575351 2.503993 14 C 3.679121 4.169043 3.520666 4.121313 3.780080 15 H 2.486391 3.674423 3.022905 3.364073 3.743954 16 H 3.483988 3.848930 4.701103 2.156970 3.448080 17 H 4.025726 4.864168 3.776134 4.765942 4.629584 18 H 4.522004 4.774747 4.204712 4.811657 4.271087 19 H 4.892209 4.331307 4.803775 4.466749 3.511707 6 7 8 9 10 6 C 0.000000 7 C 1.484303 0.000000 8 C 2.488043 1.509836 0.000000 9 C 2.840824 2.466457 1.492483 0.000000 10 H 2.130805 3.500695 4.614918 4.743215 0.000000 11 H 3.326202 3.863565 3.440706 2.161277 4.391957 12 H 2.225838 3.488188 3.747819 3.379145 2.502529 13 C 1.333414 2.507113 3.767272 4.102530 1.081023 14 C 2.502332 1.335515 2.496906 3.592218 4.107574 15 H 3.462830 2.191679 1.104471 2.187649 5.587685 16 H 3.862068 3.325208 2.225221 1.083138 5.728718 17 H 3.497100 2.132324 2.771483 3.966589 5.186990 18 H 2.800051 2.131062 3.500637 4.487427 3.856796 19 H 2.130062 2.809530 4.263095 4.791518 1.804225 11 12 13 14 15 11 H 0.000000 12 H 2.502680 0.000000 13 C 4.231259 2.694201 0.000000 14 C 5.096964 4.688576 3.027232 0.000000 15 H 4.322779 4.851853 4.661782 2.663636 0.000000 16 H 2.601303 4.343831 5.080688 4.259143 2.461194 17 H 5.749283 5.613904 4.106912 1.079992 2.481604 18 H 5.723977 5.013302 2.819359 1.080727 3.744088 19 H 5.159560 3.776087 1.082083 2.823030 4.988094 16 17 18 19 16 H 0.000000 17 H 4.426981 0.000000 18 H 5.196951 1.801394 0.000000 19 H 5.703612 3.858649 2.243562 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): 1.3575199 1.1251200 0.9673479 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17310 -1.11249 -1.03867 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90294 -0.86564 -0.79889 -0.78176 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59758 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52790 -0.51899 -0.50475 -0.49409 Alpha occ. eigenvalues -- -0.47267 -0.46696 -0.45283 -0.43321 -0.40931 Alpha occ. eigenvalues -- -0.39733 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00906 -0.00155 0.01775 0.03463 0.04153 Alpha virt. eigenvalues -- 0.06343 0.11392 0.11640 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22127 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822879 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572432 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652847 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250477 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843554 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045821 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.914645 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.413755 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.095523 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843090 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.835790 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851044 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.312955 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357991 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821065 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850359 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839195 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837328 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 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 H 0.000000 18 H 0.000000 19 H 0.839249 Mulliken charges: 1 1 S 1.177121 2 O -0.572432 3 O -0.652847 4 C -0.250477 5 C 0.156446 6 C -0.045821 7 C 0.085355 8 C -0.413755 9 C -0.095523 10 H 0.156910 11 H 0.164210 12 H 0.148956 13 C -0.312955 14 C -0.357991 15 H 0.178935 16 H 0.149641 17 H 0.160805 18 H 0.162672 19 H 0.160751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177121 2 O -0.572432 3 O -0.652847 4 C -0.086267 5 C 0.305401 6 C -0.045821 7 C 0.085355 8 C -0.234820 9 C 0.054118 13 C 0.004706 14 C -0.034514 APT charges: 1 1 S 1.177121 2 O -0.572432 3 O -0.652847 4 C -0.250477 5 C 0.156446 6 C -0.045821 7 C 0.085355 8 C -0.413755 9 C -0.095523 10 H 0.156910 11 H 0.164210 12 H 0.148956 13 C -0.312955 14 C -0.357991 15 H 0.178935 16 H 0.149641 17 H 0.160805 18 H 0.162672 19 H 0.160751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.177121 2 O -0.572432 3 O -0.652847 4 C -0.086267 5 C 0.305401 6 C -0.045821 7 C 0.085355 8 C -0.234820 9 C 0.054118 13 C 0.004706 14 C -0.034514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1040 Y= 1.5591 Z= 3.1229 Tot= 3.6609 N-N= 3.528828655420D+02 E-N=-6.338404951418D+02 KE=-3.453725532046D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.949 -8.734 86.555 12.488 -11.329 66.975 This type of calculation cannot be archived. NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 23:03:59 2018.