Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12444. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=180,calcall,phase=(11,12)) pm6 geom=connectivity inte gral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=180,44=3,57=2,71=1,101=11,102=12/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=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=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=180,44=3,71=1,101=11,102=12/23(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=180,44=3,71=1,101=11,102=12/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.56134 -1.20833 1.47646 C 0.02367 0.04894 1.47845 C -1.31944 -0.80775 -0.77098 C -1.26974 -1.64793 0.33925 H -1.66653 -1.17332 -1.73921 H 0.65802 0.37197 2.30251 C -1.27125 0.66479 -0.58562 C -0.57487 1.11801 0.64152 C -1.8135 1.48185 -1.46935 C -0.50691 2.37621 1.0394 O 0.548 -0.9495 -1.18928 S 1.5264 -0.3768 -0.24907 O 2.24422 0.85653 -0.31542 H -0.36907 -1.9091 2.28971 H -1.62242 -2.67165 0.27484 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 = 180 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561336 -1.208333 1.476457 2 6 0 0.023666 0.048942 1.478450 3 6 0 -1.319437 -0.807748 -0.770981 4 6 0 -1.269739 -1.647927 0.339247 5 1 0 -1.666528 -1.173324 -1.739205 6 1 0 0.658015 0.371972 2.302514 7 6 0 -1.271245 0.664787 -0.585616 8 6 0 -0.574868 1.118007 0.641520 9 6 0 -1.813498 1.481853 -1.469350 10 6 0 -0.506907 2.376206 1.039402 11 8 0 0.547999 -0.949501 -1.189280 12 16 0 1.526402 -0.376802 -0.249067 13 8 0 2.244220 0.856526 -0.315416 14 1 0 -0.369071 -1.909098 2.289709 15 1 0 -1.622418 -2.671650 0.274841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386713 0.000000 3 C 2.405444 2.756408 0.000000 4 C 1.410080 2.418686 1.393189 0.000000 5 H 3.400464 3.834579 1.091593 2.168560 0.000000 6 H 2.160220 1.088958 3.840368 3.413304 4.911917 7 C 2.874838 2.513250 1.484938 2.490787 2.205826 8 C 2.471672 1.483777 2.501614 2.867857 3.479910 9 C 4.181243 3.757383 2.444195 3.655437 2.672899 10 C 3.611495 2.427021 3.751700 4.155211 4.654518 11 O 2.898926 2.896307 1.918954 2.475553 2.292737 12 S 2.833289 2.328903 2.925219 3.127343 3.612445 13 O 3.917346 2.966649 3.959419 4.364490 4.630488 14 H 1.090604 2.155529 3.388804 2.164189 4.296150 15 H 2.170501 3.399984 2.158627 1.084684 2.510639 6 7 8 9 10 6 H 0.000000 7 C 3.485553 0.000000 8 C 2.198970 1.481962 0.000000 9 C 4.644047 1.320084 2.474340 0.000000 10 C 2.639971 2.480696 1.321360 2.966628 0.000000 11 O 3.735106 2.505990 2.981149 3.400969 4.140070 12 S 2.797378 3.004164 2.728174 4.012309 3.656987 13 O 3.099096 3.531043 2.988537 4.264701 3.422522 14 H 2.501669 3.963117 3.452860 5.264546 4.466105 15 H 4.309927 3.463455 3.948837 4.508914 5.225875 11 12 13 14 15 11 O 0.000000 12 S 1.472840 0.000000 13 O 2.627268 1.428553 0.000000 14 H 3.723602 3.519394 4.611360 0.000000 15 H 3.133713 3.931396 5.267572 2.492400 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3919821 1.1883266 1.0288885 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.060771308529 -2.283418447328 2.790099376982 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.044722258661 0.092486976396 2.793865601165 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.493374579596 -1.526422504386 -1.456942943658 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.399458970244 -3.114130716988 0.641083921403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -3.149281512786 -2.217261025142 -3.286621138945 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.243468141331 0.702925209102 4.351120877135 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.402304897800 1.256265366703 -1.106653859036 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.086343082560 2.112727044649 1.212297108769 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 27 - 30 -3.427014562536 2.800296339195 -2.776669093356 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 -0.957915404843 4.490378575320 1.964185121974 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 35 - 38 1.035568031095 -1.794296852901 -2.247413495318 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S12 Shell 12 SPD 6 bf 39 - 47 2.884481748689 -0.712052586324 -0.470668418739 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O13 Shell 13 SP 6 bf 48 - 51 4.240961181945 1.618599565696 -0.596049857930 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 52 - 52 -0.697443113590 -3.607672380840 4.326922934003 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 53 - 53 -3.065925693064 -5.048686822924 0.519374220088 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.8790600208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.301215163598 A.U. after 24 cycles NFock= 23 Conv=0.78D-08 -V/T= 1.0097 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.50D-02 Max=1.24D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.83D-03 Max=7.80D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.49D-03 Max=1.23D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=4.00D-04 Max=5.42D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=1.11D-04 Max=8.32D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=3.86D-05 Max=3.05D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=1.15D-05 Max=1.27D-04 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=2.98D-06 Max=3.99D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=8.77D-07 Max=7.06D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 43 RMS=1.92D-07 Max=1.90D-06 NDo= 48 LinEq1: Iter= 10 NonCon= 30 RMS=3.19D-08 Max=2.43D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.06D-08 NDo= 48 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 -- -1.17068 -1.10611 -1.07020 -0.99658 -0.98282 Alpha occ. eigenvalues -- -0.87624 -0.82368 -0.75402 -0.72592 -0.67495 Alpha occ. eigenvalues -- -0.59866 -0.59226 -0.58042 -0.55644 -0.54416 Alpha occ. eigenvalues -- -0.52639 -0.49896 -0.48037 -0.46792 -0.44568 Alpha occ. eigenvalues -- -0.43600 -0.41932 -0.41106 -0.40748 -0.37044 Alpha occ. eigenvalues -- -0.35367 -0.30489 Alpha virt. eigenvalues -- -0.02777 -0.02055 -0.01352 -0.00731 0.02239 Alpha virt. eigenvalues -- 0.03431 0.04667 0.07882 0.09692 0.13400 Alpha virt. eigenvalues -- 0.13876 0.15628 0.16203 0.17115 0.18334 Alpha virt. eigenvalues -- 0.19394 0.20091 0.20803 0.21151 0.21356 Alpha virt. eigenvalues -- 0.22305 0.26982 0.28011 0.28592 0.29240 Alpha virt. eigenvalues -- 0.32175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17068 -1.10611 -1.07020 -0.99658 -0.98282 1 1 C 1S 0.10071 -0.29465 -0.21743 -0.40438 -0.10071 2 1PX 0.01430 0.00697 0.01018 -0.00235 -0.08718 3 1PY 0.03346 -0.05699 -0.05132 0.00251 -0.12380 4 1PZ -0.03582 0.08890 0.04490 0.04161 -0.08506 5 2 C 1S 0.13758 -0.25080 -0.22377 -0.17113 -0.38042 6 1PX 0.00263 0.07556 0.05544 0.01860 0.02298 7 1PY -0.01073 0.05148 0.00980 0.18324 -0.07905 8 1PZ -0.05488 0.05658 0.03049 -0.04604 0.00141 9 3 C 1S 0.09008 -0.31291 -0.19041 0.05917 0.43415 10 1PX 0.03279 -0.04040 0.02841 -0.01914 -0.02927 11 1PY 0.01761 -0.01936 -0.02516 0.17135 -0.02225 12 1PZ 0.03198 -0.08746 -0.06508 -0.09205 0.01287 13 4 C 1S 0.08163 -0.29880 -0.19763 -0.28249 0.27098 14 1PX 0.02662 -0.05558 -0.01805 -0.06788 -0.03403 15 1PY 0.03792 -0.10215 -0.06656 -0.00549 0.04121 16 1PZ -0.00082 0.01038 -0.01038 -0.10108 -0.13968 17 5 H 1S 0.02279 -0.10054 -0.06030 0.04325 0.20084 18 6 H 1S 0.04608 -0.06927 -0.07917 -0.06251 -0.18010 19 7 C 1S 0.09391 -0.26426 -0.21968 0.46900 0.16926 20 1PX 0.03208 -0.02447 -0.00286 -0.02892 -0.08770 21 1PY -0.02331 0.06700 0.01586 0.12753 -0.14188 22 1PZ 0.02196 -0.03682 -0.03717 -0.05745 -0.15332 23 8 C 1S 0.11614 -0.22982 -0.23676 0.30565 -0.39975 24 1PX 0.02337 0.01555 0.00794 -0.06847 -0.07835 25 1PY -0.04264 0.07521 0.03570 0.12072 -0.07308 26 1PZ -0.01025 0.01672 -0.00049 -0.11285 -0.14730 27 9 C 1S 0.02277 -0.08880 -0.09112 0.33911 0.12703 28 1PX 0.01282 -0.02963 -0.02545 0.08356 0.01370 29 1PY -0.01422 0.05058 0.04162 -0.10833 -0.07964 30 1PZ 0.01460 -0.04805 -0.04881 0.13500 0.02020 31 10 C 1S 0.03254 -0.07016 -0.09960 0.21379 -0.29454 32 1PX 0.00386 0.00610 0.00465 -0.02212 -0.00603 33 1PY -0.03029 0.06056 0.07261 -0.10842 0.16462 34 1PZ -0.00924 0.01747 0.02060 -0.06662 0.02611 35 11 O 1S 0.37733 -0.29402 0.59310 0.04901 0.01550 36 1PX 0.12574 0.02196 0.15689 -0.00073 -0.07744 37 1PY 0.11628 -0.01986 0.06354 0.02433 -0.00340 38 1PZ 0.13843 -0.08442 0.11186 -0.01205 -0.00616 39 12 S 1S 0.60984 0.08982 0.11877 -0.01814 -0.02075 40 1PX -0.03957 0.23131 -0.20439 -0.00946 0.05004 41 1PY 0.16705 0.21647 -0.22523 0.00504 0.02719 42 1PZ -0.13169 0.02404 -0.19240 -0.03806 -0.03379 43 1D 0 -0.03157 -0.02676 0.02412 0.00137 -0.01116 44 1D+1 0.03345 -0.01568 0.05053 0.00618 0.00070 45 1D-1 0.02022 -0.01181 0.03046 0.00159 -0.00674 46 1D+2 -0.01334 -0.03252 0.02691 0.00161 -0.00415 47 1D-2 0.07853 0.03114 0.00527 -0.00363 0.01016 48 13 O 1S 0.47120 0.44410 -0.32506 -0.02249 0.10920 49 1PX -0.15269 -0.06741 0.03375 -0.00037 0.00011 50 1PY -0.21970 -0.14304 0.06667 0.00932 -0.02185 51 1PZ -0.00560 0.00867 -0.03380 -0.00706 -0.01061 52 14 H 1S 0.02683 -0.08814 -0.06881 -0.16950 -0.04553 53 15 H 1S 0.01936 -0.08744 -0.05956 -0.11271 0.11422 6 7 8 9 10 O O O O O Eigenvalues -- -0.87624 -0.82368 -0.75402 -0.72592 -0.67495 1 1 C 1S 0.28743 -0.24053 0.11323 0.01182 0.25720 2 1PX 0.10235 0.15324 0.03781 -0.08433 0.07510 3 1PY 0.06597 0.27140 0.01362 0.02472 -0.09536 4 1PZ 0.11619 0.07187 0.12059 -0.11659 0.20022 5 2 C 1S 0.16448 0.34707 0.07053 -0.14170 -0.22506 6 1PX 0.00170 0.05762 -0.02985 -0.17966 -0.05740 7 1PY -0.22220 0.06989 -0.03606 -0.02246 -0.23387 8 1PZ 0.07563 0.02027 0.14502 -0.21032 0.03561 9 3 C 1S -0.23982 0.28203 0.05204 -0.13335 0.20593 10 1PX -0.00049 -0.00436 0.03910 0.12839 -0.01913 11 1PY 0.19948 0.08158 -0.02460 0.18552 0.19515 12 1PZ -0.06990 -0.11112 -0.14011 0.16978 -0.18201 13 4 C 1S -0.23948 -0.31569 -0.08034 -0.06721 -0.27433 14 1PX 0.06793 -0.04375 0.01719 0.08184 0.08646 15 1PY 0.00020 0.13524 -0.01480 0.12746 0.14837 16 1PZ 0.19861 -0.23004 0.00369 0.12563 0.08474 17 5 H 1S -0.11206 0.16873 0.10192 -0.21894 0.16643 18 6 H 1S 0.07044 0.19780 0.08027 -0.23085 -0.15928 19 7 C 1S 0.26066 -0.02568 -0.05165 0.16581 0.02879 20 1PX -0.11035 0.03858 -0.04854 0.20043 0.04692 21 1PY 0.13935 -0.27606 0.00547 -0.09289 -0.25845 22 1PZ -0.19392 0.00319 -0.10134 0.32685 0.03242 23 8 C 1S -0.25564 -0.06351 -0.03160 0.15486 -0.02592 24 1PX -0.04940 0.10263 0.00432 -0.12936 -0.08855 25 1PY -0.18203 -0.26896 0.11370 -0.26765 0.25216 26 1PZ -0.11143 0.08797 0.09657 -0.23587 -0.06321 27 9 C 1S 0.37459 -0.18777 0.05984 -0.29442 -0.27761 28 1PX 0.05560 -0.02989 -0.00280 0.01572 -0.00756 29 1PY -0.09553 -0.01761 -0.01285 0.03340 -0.03415 30 1PZ 0.08787 -0.06668 -0.01174 0.02430 -0.02860 31 10 C 1S -0.32374 -0.23980 0.12264 -0.26304 0.28789 32 1PX -0.00403 0.03707 -0.00240 -0.02933 -0.02925 33 1PY 0.12866 0.04704 -0.01791 0.01392 0.00448 34 1PZ 0.02418 0.06501 0.01107 -0.03410 -0.03599 35 11 O 1S -0.04556 -0.02752 0.48553 0.11121 -0.10198 36 1PX 0.06414 -0.10701 -0.21803 -0.07306 -0.00773 37 1PY 0.01975 0.02040 -0.10452 0.01094 0.06818 38 1PZ 0.00159 0.00985 -0.20325 -0.03494 0.02510 39 12 S 1S 0.04271 0.01541 -0.47103 -0.20064 0.11221 40 1PX -0.00846 -0.04524 0.03713 -0.03146 0.03142 41 1PY -0.01877 0.03140 0.05414 0.03966 -0.00508 42 1PZ 0.01458 0.08179 -0.04527 -0.03175 -0.03253 43 1D 0 0.00654 -0.00031 -0.00665 -0.00596 -0.00316 44 1D+1 -0.00017 -0.01076 -0.00024 0.00082 0.00156 45 1D-1 0.00134 -0.00536 -0.00396 -0.00420 -0.01079 46 1D+2 0.00175 0.00533 -0.00630 0.00357 0.00349 47 1D-2 -0.00102 -0.01171 0.01200 -0.00105 0.00137 48 13 O 1S -0.03926 -0.03797 0.45876 0.18176 -0.10877 49 1PX 0.00038 -0.01830 0.12044 0.04121 -0.02923 50 1PY -0.00786 0.00653 0.18746 0.10195 -0.08737 51 1PZ 0.00206 0.02512 -0.02025 -0.02084 -0.02238 52 14 H 1S 0.16285 -0.16444 0.10531 -0.06790 0.26617 53 15 H 1S -0.12592 -0.20030 -0.03127 -0.12331 -0.23831 11 12 13 14 15 O O O O O Eigenvalues -- -0.59866 -0.59226 -0.58042 -0.55644 -0.54416 1 1 C 1S 0.01362 -0.00803 0.01437 -0.08433 0.05499 2 1PX -0.03023 -0.09676 -0.26043 0.07582 0.07026 3 1PY 0.34698 0.01932 -0.17933 -0.11444 0.03911 4 1PZ -0.22087 0.21474 -0.18675 0.04151 0.04186 5 2 C 1S 0.00762 0.05477 -0.01344 0.01144 -0.01621 6 1PX -0.19420 -0.13414 -0.05360 0.32160 -0.16765 7 1PY -0.20803 0.11117 0.32302 -0.00019 -0.05411 8 1PZ -0.03077 0.19215 -0.12543 0.23133 -0.24257 9 3 C 1S 0.02603 0.03961 -0.02595 -0.00557 0.03326 10 1PX -0.04725 -0.29827 -0.00180 0.05557 -0.10551 11 1PY -0.04871 0.08398 0.34221 0.17591 -0.16841 12 1PZ 0.26264 0.03181 -0.06300 0.26757 -0.26322 13 4 C 1S -0.00351 0.03004 0.02678 0.06237 -0.07570 14 1PX 0.05763 -0.26278 0.07248 -0.01811 -0.01298 15 1PY 0.41162 -0.08300 0.01776 -0.00092 -0.10736 16 1PZ -0.07152 0.00406 0.36484 -0.07061 -0.02750 17 5 H 1S -0.13101 0.04402 -0.05398 -0.24287 0.25620 18 6 H 1S -0.13173 0.09276 -0.02517 0.26419 -0.22693 19 7 C 1S -0.10823 0.09865 -0.01525 0.13408 -0.12595 20 1PX -0.19601 -0.12994 -0.10688 0.01761 0.06198 21 1PY -0.00182 -0.09776 -0.32916 -0.15357 0.13336 22 1PZ -0.07444 0.14897 -0.27562 -0.00887 -0.03163 23 8 C 1S -0.12096 0.06524 -0.02283 -0.13878 0.10416 24 1PX -0.06827 -0.15523 0.24184 0.00337 0.09023 25 1PY 0.12209 -0.09740 -0.08667 0.14978 -0.08345 26 1PZ 0.16669 0.06921 0.34048 -0.12227 0.02025 27 9 C 1S 0.17506 -0.14395 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14 H 1S -0.05927 0.33026 0.12397 0.12247 0.07620 53 15 H 1S 0.01876 -0.30489 0.13016 0.19371 -0.01497 21 22 23 24 25 O O O O O Eigenvalues -- -0.43600 -0.41932 -0.41106 -0.40748 -0.37044 1 1 C 1S 0.00688 -0.03140 -0.00696 0.01595 0.02297 2 1PX -0.13849 0.06154 -0.07362 -0.37072 -0.12933 3 1PY 0.06435 -0.06370 -0.11676 0.18870 0.07235 4 1PZ 0.03324 -0.08008 0.05174 0.16846 0.05900 5 2 C 1S -0.01782 0.01818 0.04616 -0.02429 0.02123 6 1PX -0.04467 0.14993 -0.03591 -0.24731 0.10879 7 1PY -0.00116 -0.03416 0.19613 0.06541 -0.05988 8 1PZ 0.11872 -0.01494 -0.09841 0.26929 -0.10522 9 3 C 1S 0.02054 0.03490 -0.02148 0.00906 -0.03450 10 1PX -0.00395 -0.02932 -0.01595 0.00276 -0.23619 11 1PY -0.01040 0.14563 -0.17648 0.01982 0.02268 12 1PZ -0.02156 -0.06641 -0.03045 -0.03494 0.01656 13 4 C 1S 0.02225 -0.02748 -0.01757 0.01691 -0.00952 14 1PX -0.10430 0.03223 0.01412 -0.23747 -0.32480 15 1PY 0.06482 -0.10313 0.07986 0.07670 0.09397 16 1PZ 0.06462 0.09225 -0.02080 0.12991 0.15611 17 5 H 1S 0.03493 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0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.45036 37 1PY 0.00000 1.64137 38 1PZ 0.00000 0.00000 1.63641 39 12 S 1S 0.00000 0.00000 0.00000 1.87950 40 1PX 0.00000 0.00000 0.00000 0.00000 0.78054 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82617 42 1PZ 0.00000 0.86922 43 1D 0 0.00000 0.00000 0.05864 44 1D+1 0.00000 0.00000 0.00000 0.07537 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.07512 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.07645 47 1D-2 0.00000 0.17878 48 13 O 1S 0.00000 0.00000 1.87539 49 1PX 0.00000 0.00000 0.00000 1.53204 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52218 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 51 1PZ 1.69314 52 14 H 1S 0.00000 0.86138 53 15 H 1S 0.00000 0.00000 0.83078 Gross orbital populations: 1 1 1 C 1S 1.10712 2 1PX 0.91921 3 1PY 0.99693 4 1PZ 0.99285 5 2 C 1S 1.10446 6 1PX 1.08611 7 1PY 0.97743 8 1PZ 1.08091 9 3 C 1S 1.10945 10 1PX 0.77875 11 1PY 0.88546 12 1PZ 1.00148 13 4 C 1S 1.10241 14 1PX 1.14965 15 1PY 1.09552 16 1PZ 1.00314 17 5 H 1S 0.86861 18 6 H 1S 0.84459 19 7 C 1S 1.11718 20 1PX 1.21138 21 1PY 1.05783 22 1PZ 1.07889 23 8 C 1S 1.10264 24 1PX 1.17865 25 1PY 1.05492 26 1PZ 1.03334 27 9 C 1S 1.72385 28 1PX 0.72941 29 1PY 0.47797 30 1PZ 0.70644 31 10 C 1S 1.72260 32 1PX 0.56766 33 1PY 1.02767 34 1PZ 0.35306 35 11 O 1S 1.88960 36 1PX 1.45036 37 1PY 1.64137 38 1PZ 1.63641 39 12 S 1S 1.87950 40 1PX 0.78054 41 1PY 0.82617 42 1PZ 0.86922 43 1D 0 0.05864 44 1D+1 0.07537 45 1D-1 0.07512 46 1D+2 0.07645 47 1D-2 0.17878 48 13 O 1S 1.87539 49 1PX 1.53204 50 1PY 1.52218 51 1PZ 1.69314 52 14 H 1S 0.86138 53 15 H 1S 0.83078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.016115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.248910 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.775144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.350725 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.868605 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844588 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.465281 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369551 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.637667 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.670982 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.617741 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.819794 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 13 O 6.622737 0.000000 0.000000 14 H 0.000000 0.861378 0.000000 15 H 0.000000 0.000000 0.830781 Mulliken charges: 1 1 C -0.016115 2 C -0.248910 3 C 0.224856 4 C -0.350725 5 H 0.131395 6 H 0.155412 7 C -0.465281 8 C -0.369551 9 C 0.362333 10 C 0.329018 11 O -0.617741 12 S 1.180206 13 O -0.622737 14 H 0.138622 15 H 0.169219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.122507 2 C -0.093498 3 C 0.356251 4 C -0.181506 7 C -0.465281 8 C -0.369551 9 C 0.362333 10 C 0.329018 11 O -0.617741 12 S 1.180206 13 O -0.622737 APT charges: 1 1 C -0.016115 2 C -0.248910 3 C 0.224856 4 C -0.350725 5 H 0.131395 6 H 0.155412 7 C -0.465281 8 C -0.369551 9 C 0.362333 10 C 0.329018 11 O -0.617741 12 S 1.180206 13 O -0.622737 14 H 0.138622 15 H 0.169219 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.122507 2 C -0.093498 3 C 0.356251 4 C -0.181506 7 C -0.465281 8 C -0.369551 9 C 0.362333 10 C 0.329018 11 O -0.617741 12 S 1.180206 13 O -0.622737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9160 Y= -2.3147 Z= 1.5859 Tot= 2.9516 N-N= 3.138790600208D+02 E-N=-5.618425140219D+02 KE=-3.096253111673D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170680 -0.922964 2 O -1.106113 -1.011046 3 O -1.070200 -0.926250 4 O -0.996584 -0.981174 5 O -0.982822 -0.971837 6 O -0.876244 -0.842573 7 O -0.823676 -0.805284 8 O -0.754016 -0.631767 9 O -0.725921 -0.689808 10 O -0.674949 -0.668342 11 O -0.598664 -0.568160 12 O -0.592261 -0.498558 13 O -0.580419 -0.514117 14 O -0.556437 -0.487505 15 O -0.544161 -0.453558 16 O -0.526390 -0.385093 17 O -0.498961 -0.495433 18 O -0.480369 -0.408639 19 O -0.467917 -0.410638 20 O -0.445682 -0.390712 21 O -0.436004 -0.297013 22 O -0.419316 -0.393629 23 O -0.411057 -0.396194 24 O -0.407483 -0.374622 25 O -0.370437 -0.349344 26 O -0.353666 -0.275184 27 O -0.304893 -0.331821 28 V -0.027772 -0.263878 29 V -0.020549 -0.296766 30 V -0.013522 -0.213406 31 V -0.007311 -0.317601 32 V 0.022389 -0.102763 33 V 0.034308 -0.272782 34 V 0.046672 -0.244275 35 V 0.078820 -0.211012 36 V 0.096923 -0.064315 37 V 0.133998 -0.201680 38 V 0.138763 -0.193636 39 V 0.156279 -0.211457 40 V 0.162033 -0.185972 41 V 0.171146 -0.210751 42 V 0.183337 -0.250229 43 V 0.193935 -0.245463 44 V 0.200907 -0.229079 45 V 0.208031 -0.187453 46 V 0.211512 -0.189364 47 V 0.213560 -0.194500 48 V 0.223055 -0.234993 49 V 0.269823 -0.065205 50 V 0.280114 -0.121964 51 V 0.285924 -0.102289 52 V 0.292402 -0.104431 53 V 0.321749 -0.039708 Total kinetic energy from orbitals=-3.096253111673D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.323 29.112 100.590 15.672 1.891 79.804 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007026 -0.000005345 -0.000000615 2 6 0.000007523 0.000005669 -0.000004731 3 6 0.000001858 0.000002849 -0.000005003 4 6 0.000002724 -0.000001258 0.000006816 5 1 0.000000998 -0.000000872 0.000000254 6 1 -0.000001038 0.000000275 0.000000890 7 6 0.000000411 -0.000002968 0.000005319 8 6 -0.000008632 0.000000177 -0.000000122 9 6 0.000001668 -0.000001231 -0.000003209 10 6 0.000002838 0.000001749 0.000001698 11 8 -0.000009760 0.000004654 -0.000006890 12 16 0.000007075 -0.000004101 0.000005539 13 8 0.000000955 0.000001202 -0.000000179 14 1 0.000000180 -0.000000228 0.000000280 15 1 0.000000228 -0.000000570 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009760 RMS 0.000003917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 11 12 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3126 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581404 -1.243799 1.492520 2 6 0 0.021563 0.014351 1.483128 3 6 0 -1.309320 -0.840590 -0.761195 4 6 0 -1.283996 -1.681515 0.362496 5 1 0 -1.667916 -1.208508 -1.725134 6 1 0 0.645760 0.337040 2.314980 7 6 0 -1.287921 0.632904 -0.568316 8 6 0 -0.592905 1.086000 0.659602 9 6 0 -1.833088 1.449869 -1.449986 10 6 0 -0.525453 2.343288 1.059611 11 8 0 0.508310 -0.980818 -1.166027 12 16 0 1.504392 -0.409105 -0.223814 13 8 0 2.224453 0.824602 -0.297340 14 1 0 -0.398292 -1.934277 2.316850 15 1 0 -1.654040 -2.698702 0.296155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395206 0.000000 3 C 2.402430 2.745752 0.000000 4 C 1.400781 2.415836 1.403737 0.000000 5 H 3.396329 3.826574 1.092306 2.174702 0.000000 6 H 2.163660 1.088912 3.830405 3.407450 4.905541 7 C 2.875452 2.511131 1.486218 2.494586 2.207582 8 C 2.474237 1.484653 2.498732 2.867929 3.479566 9 C 4.181017 3.755476 2.448462 3.659529 2.677677 10 C 3.613549 2.429514 3.750582 4.154563 4.655672 11 O 2.885222 2.871463 1.867439 2.457584 2.258407 12 S 2.827200 2.300380 2.896883 3.120560 3.599520 13 O 3.918509 2.946065 3.933901 4.361792 4.617648 14 H 1.090784 2.160677 3.391236 2.160523 4.298409 15 H 2.167621 3.402529 2.165503 1.084437 2.511271 6 7 8 9 10 6 H 0.000000 7 C 3.484258 0.000000 8 C 2.198979 1.481934 0.000000 9 C 4.643064 1.319841 2.474029 0.000000 10 C 2.640591 2.481315 1.321110 2.967522 0.000000 11 O 3.724654 2.487530 2.969399 3.386889 4.131805 12 S 2.781988 3.000246 2.722943 4.012238 3.652823 13 O 3.090988 3.528024 2.986901 4.264176 3.421945 14 H 2.499786 3.963085 3.450567 5.263092 4.460312 15 H 4.310506 3.461351 3.947413 4.504632 5.222857 11 12 13 14 15 11 O 0.000000 12 S 1.485530 0.000000 13 O 2.638050 1.430359 0.000000 14 H 3.723095 3.521553 4.617813 0.000000 15 H 3.124877 3.935520 5.273388 2.498890 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3938706 1.1950611 1.0326217 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.2027126078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.033683 -0.061569 0.035591 Rot= 1.000000 0.000047 0.000048 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300706045048 A.U. after 17 cycles NFock= 16 Conv=0.99D-08 -V/T= 1.0097 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.49D-02 Max=1.19D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.78D-03 Max=7.34D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.56D-03 Max=1.14D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=4.14D-04 Max=5.45D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=1.11D-04 Max=8.48D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=3.80D-05 Max=3.12D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=1.14D-05 Max=1.18D-04 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=3.12D-06 Max=4.21D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=9.58D-07 Max=7.41D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 43 RMS=2.11D-07 Max=2.00D-06 NDo= 48 LinEq1: Iter= 10 NonCon= 32 RMS=3.61D-08 Max=2.42D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=7.05D-09 Max=5.33D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000789689 -0.001233614 -0.000675937 2 6 0.003912864 -0.000015506 -0.003442662 3 6 0.006814671 0.000307274 -0.002549901 4 6 0.000875646 -0.000523228 0.001578330 5 1 0.000175598 -0.000044118 -0.000067138 6 1 0.000050571 -0.000037504 -0.000090448 7 6 0.000080107 0.000215274 -0.000301313 8 6 -0.000158755 0.000154862 -0.000063596 9 6 -0.000346180 0.000074995 0.000148729 10 6 -0.000142800 -0.000089961 0.000281328 11 8 -0.007388182 -0.000042976 0.000675336 12 16 -0.001993657 0.000508038 0.004526269 13 8 -0.000532141 0.000311702 -0.000193661 14 1 -0.000269908 0.000223713 0.000123670 15 1 -0.000288145 0.000191048 0.000050994 ------------------------------------------------------------------- Cartesian Forces: Max 0.007388182 RMS 0.001928012 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 = 0.000006994 at pt 44 Maximum DWI gradient std dev = 0.034810887 at pt 38 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 = 0.31249 NET REACTION COORDINATE UP TO THIS POINT = 0.31249 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584100 -1.247569 1.489844 2 6 0 0.037130 0.013041 1.468960 3 6 0 -1.281350 -0.840157 -0.770600 4 6 0 -1.280506 -1.682907 0.367824 5 1 0 -1.657036 -1.210392 -1.728249 6 1 0 0.648648 0.335281 2.310408 7 6 0 -1.287556 0.633764 -0.569292 8 6 0 -0.593841 1.086678 0.659350 9 6 0 -1.834546 1.450386 -1.449611 10 6 0 -0.525983 2.343179 1.060728 11 8 0 0.486002 -0.980642 -1.163619 12 16 0 1.501068 -0.408590 -0.217093 13 8 0 2.222952 0.825787 -0.297937 14 1 0 -0.410786 -1.926027 2.326056 15 1 0 -1.669387 -2.692475 0.298652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405525 0.000000 3 C 2.400364 2.735318 0.000000 4 C 1.390477 2.413484 1.416418 0.000000 5 H 3.392447 3.819572 1.093300 2.181415 0.000000 6 H 2.167582 1.088958 3.820885 3.401228 4.900616 7 C 2.876509 2.508896 1.487617 2.499040 2.209210 8 C 2.477604 1.485357 2.496020 2.868292 3.479590 9 C 4.181265 3.753290 2.452278 3.664363 2.681210 10 C 3.616765 2.431726 3.749395 4.154370 4.656774 11 O 2.873541 2.849450 1.815966 2.441116 2.228049 12 S 2.822312 2.272369 2.869576 3.114991 3.591671 13 O 3.921034 2.925798 3.908824 4.360161 4.609352 14 H 1.090685 2.166848 3.395037 2.156430 4.301472 15 H 2.164379 3.406117 2.173696 1.084085 2.510985 6 7 8 9 10 6 H 0.000000 7 C 3.482909 0.000000 8 C 2.198720 1.481868 0.000000 9 C 4.641924 1.319482 2.473732 0.000000 10 C 2.640665 2.481745 1.320797 2.968370 0.000000 11 O 3.718464 2.470837 2.960251 3.372926 4.125484 12 S 2.769156 2.997827 2.718938 4.012632 3.648835 13 O 3.085854 3.526212 2.986433 4.263773 3.421270 14 H 2.497230 3.962864 3.447870 5.261456 4.454262 15 H 4.311352 3.458754 3.945744 4.499666 5.219764 11 12 13 14 15 11 O 0.000000 12 S 1.501171 0.000000 13 O 2.651337 1.432249 0.000000 14 H 3.725025 3.524969 4.625407 0.000000 15 H 3.116779 3.941308 5.280567 2.506369 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3950763 1.2010433 1.0357691 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.4706514560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000149 0.000113 0.000043 Rot= 1.000000 0.000054 0.000045 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.299002359651 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 1.0097 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.48D-02 Max=1.13D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.71D-03 Max=6.83D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.58D-03 Max=1.17D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=4.11D-04 Max=5.08D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=1.06D-04 Max=7.45D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=3.51D-05 Max=2.84D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=1.06D-05 Max=9.15D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=3.07D-06 Max=3.87D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=9.80D-07 Max=8.48D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 41 RMS=2.22D-07 Max=1.92D-06 NDo= 48 LinEq1: Iter= 10 NonCon= 31 RMS=3.94D-08 Max=2.31D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=7.21D-09 Max=6.33D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001399287 -0.002249934 -0.001176432 2 6 0.008525693 -0.000493107 -0.007720809 3 6 0.015171618 0.000331121 -0.005280142 4 6 0.001745592 -0.000963807 0.002847928 5 1 0.000448008 -0.000072902 -0.000102227 6 1 0.000128184 -0.000090793 -0.000222296 7 6 0.000146859 0.000526874 -0.000531938 8 6 -0.000497944 0.000367343 -0.000090156 9 6 -0.000765643 0.000206193 0.000253922 10 6 -0.000294378 -0.000085896 0.000588995 11 8 -0.016312101 -0.000087376 0.001326329 12 16 -0.004503194 0.000926989 0.010069551 13 8 -0.001096056 0.000856373 -0.000433205 14 1 -0.000604555 0.000460097 0.000358344 15 1 -0.000692796 0.000368826 0.000112137 ------------------------------------------------------------------- Cartesian Forces: Max 0.016312101 RMS 0.004235930 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 = 0.000004535 at pt 70 Maximum DWI gradient std dev = 0.010825326 at pt 67 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 = 0.31246 NET REACTION COORDINATE UP TO THIS POINT = 0.62494 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586690 -1.251509 1.487529 2 6 0 0.052678 0.011923 1.454767 3 6 0 -1.253536 -0.839616 -0.780101 4 6 0 -1.277244 -1.684446 0.373063 5 1 0 -1.647788 -1.211935 -1.730777 6 1 0 0.651442 0.333555 2.305853 7 6 0 -1.287333 0.634717 -0.570100 8 6 0 -0.594883 1.087361 0.659233 9 6 0 -1.835953 1.450789 -1.449228 10 6 0 -0.526502 2.343109 1.061777 11 8 0 0.463618 -0.980857 -1.162084 12 16 0 1.498017 -0.407997 -0.210112 13 8 0 2.221531 0.827107 -0.298534 14 1 0 -0.423831 -1.917160 2.335662 15 1 0 -1.685397 -2.685794 0.301051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416377 0.000000 3 C 2.399268 2.725059 0.000000 4 C 1.380701 2.411730 1.429715 0.000000 5 H 3.388950 3.812754 1.094458 2.187855 0.000000 6 H 2.171417 1.089180 3.811612 3.395266 4.895853 7 C 2.877948 2.506708 1.489598 2.503632 2.210706 8 C 2.481220 1.486195 2.493742 2.868871 3.479586 9 C 4.181820 3.751060 2.456196 3.669141 2.684171 10 C 3.620244 2.433993 3.748444 4.154412 4.657679 11 O 2.863014 2.828850 1.764789 2.425348 2.198828 12 S 2.817711 2.244361 2.842926 3.109901 3.585362 13 O 3.923871 2.905600 3.884065 4.358940 4.602242 14 H 1.090388 2.173568 3.399631 2.152735 4.304804 15 H 2.161496 3.410226 2.182606 1.083732 2.510378 6 7 8 9 10 6 H 0.000000 7 C 3.481473 0.000000 8 C 2.198387 1.481767 0.000000 9 C 4.640688 1.319024 2.473448 0.000000 10 C 2.640755 2.482033 1.320462 2.969182 0.000000 11 O 3.713428 2.454864 2.952143 3.359075 4.120030 12 S 2.756205 2.995833 2.715159 4.013209 3.644854 13 O 3.080845 3.524611 2.986175 4.263361 3.420583 14 H 2.494558 3.962470 3.444825 5.259522 4.447833 15 H 4.312368 3.455887 3.943883 4.494159 5.216475 11 12 13 14 15 11 O 0.000000 12 S 1.518025 0.000000 13 O 2.665466 1.434145 0.000000 14 H 3.728064 3.528744 4.633350 0.000000 15 H 3.108994 3.947629 5.288106 2.514357 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3960436 1.2066801 1.0386701 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.7194105355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000181 0.000129 0.000053 Rot= 1.000000 0.000057 0.000043 0.000069 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.296000152609 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0096 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.47D-02 Max=1.06D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.64D-03 Max=6.13D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.53D-03 Max=9.73D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=3.94D-04 Max=4.48D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=9.82D-05 Max=6.77D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=3.05D-05 Max=2.23D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=9.42D-06 Max=7.92D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=2.86D-06 Max=2.99D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=9.47D-07 Max=8.63D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 39 RMS=2.18D-07 Max=1.67D-06 NDo= 48 LinEq1: Iter= 10 NonCon= 26 RMS=3.95D-08 Max=2.30D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=7.43D-09 Max=7.48D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001869695 -0.003212382 -0.001467430 2 6 0.013111428 -0.000998667 -0.012049341 3 6 0.023357766 0.000343785 -0.007921876 4 6 0.002465869 -0.001396864 0.003931752 5 1 0.000616587 -0.000087854 -0.000122603 6 1 0.000212388 -0.000137459 -0.000350796 7 6 0.000153957 0.000888774 -0.000653475 8 6 -0.000884425 0.000571682 -0.000058964 9 6 -0.001181621 0.000254586 0.000361608 10 6 -0.000452163 -0.000060401 0.000879198 11 8 -0.025129518 -0.000395616 0.001250034 12 16 -0.006679539 0.001418114 0.016114470 13 8 -0.001618720 0.001514725 -0.000704487 14 1 -0.000965294 0.000726542 0.000626608 15 1 -0.001137021 0.000571037 0.000165303 ------------------------------------------------------------------- Cartesian Forces: Max 0.025129518 RMS 0.006531892 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 = 0.000005222 at pt 26 Maximum DWI gradient std dev = 0.006950942 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31249 NET REACTION COORDINATE UP TO THIS POINT = 0.93743 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588956 -1.255294 1.485671 2 6 0 0.068304 0.010703 1.440375 3 6 0 -1.225857 -0.839181 -0.789484 4 6 0 -1.274277 -1.685970 0.377829 5 1 0 -1.639689 -1.213128 -1.732766 6 1 0 0.654699 0.331741 2.300852 7 6 0 -1.287154 0.635778 -0.570775 8 6 0 -0.595961 1.088034 0.659195 9 6 0 -1.837383 1.451051 -1.448821 10 6 0 -0.527051 2.343061 1.062817 11 8 0 0.441291 -0.981300 -1.161307 12 16 0 1.495073 -0.407371 -0.202786 13 8 0 2.220094 0.828525 -0.299190 14 1 0 -0.437541 -1.907442 2.345730 15 1 0 -1.702213 -2.678453 0.303345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427162 0.000000 3 C 2.398984 2.714670 0.000000 4 C 1.372027 2.410442 1.442919 0.000000 5 H 3.385876 3.805763 1.095844 2.193563 0.000000 6 H 2.174829 1.089654 3.802333 3.389709 4.890902 7 C 2.879688 2.504538 1.492346 2.508093 2.212004 8 C 2.484814 1.487324 2.491908 2.869561 3.479396 9 C 4.182596 3.748826 2.460457 3.673504 2.686551 10 C 3.623644 2.436574 3.747801 4.154593 4.658297 11 O 2.853589 2.809260 1.714011 2.410118 2.170435 12 S 2.813012 2.215949 2.816760 3.105032 3.580058 13 O 3.926677 2.885329 3.859562 4.357943 4.595804 14 H 1.089920 2.180557 3.404731 2.149840 4.308290 15 H 2.159309 3.414547 2.191828 1.083374 2.509349 6 7 8 9 10 6 H 0.000000 7 C 3.479867 0.000000 8 C 2.197992 1.481591 0.000000 9 C 4.639329 1.318478 2.473184 0.000000 10 C 2.640961 2.482175 1.320133 2.970013 0.000000 11 O 3.708931 2.439506 2.944871 3.345347 4.115312 12 S 2.742393 2.994054 2.711396 4.013925 3.640825 13 O 3.075301 3.523024 2.985969 4.262899 3.419896 14 H 2.491776 3.961794 3.441276 5.257152 4.440795 15 H 4.313507 3.452606 3.941681 4.487890 5.212812 11 12 13 14 15 11 O 0.000000 12 S 1.535778 0.000000 13 O 2.680085 1.436102 0.000000 14 H 3.732210 3.532725 4.641567 0.000000 15 H 3.101635 3.954316 5.295889 2.522933 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3969204 1.2120689 1.0414160 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.9588814288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000204 0.000148 0.000058 Rot= 1.000000 0.000061 0.000040 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.291843438839 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 1.0094 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.45D-02 Max=8.30D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.57D-03 Max=4.26D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.44D-03 Max=1.13D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=3.63D-04 Max=3.93D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.83D-05 Max=6.76D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.56D-05 Max=1.97D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=8.23D-06 Max=6.23D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=2.53D-06 Max=2.00D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=8.75D-07 Max=6.22D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 39 RMS=2.02D-07 Max=1.20D-06 NDo= 48 LinEq1: Iter= 10 NonCon= 23 RMS=3.62D-08 Max=2.00D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=6.97D-09 Max=7.09D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001975419 -0.003772438 -0.001434029 2 6 0.016893899 -0.001553286 -0.015705279 3 6 0.029625192 0.000252839 -0.009877724 4 6 0.002851960 -0.001668826 0.004415206 5 1 0.000704804 -0.000080589 -0.000121010 6 1 0.000336384 -0.000183637 -0.000504302 7 6 0.000207195 0.001231940 -0.000693925 8 6 -0.001130132 0.000706381 -0.000022480 9 6 -0.001584477 0.000179636 0.000480821 10 6 -0.000634252 -0.000052877 0.001143092 11 8 -0.031870196 -0.000746309 0.000552219 12 16 -0.008451626 0.001846839 0.021724047 13 8 -0.002147860 0.002061729 -0.001023315 14 1 -0.001290119 0.000995300 0.000866480 15 1 -0.001535352 0.000783296 0.000200199 ------------------------------------------------------------------- Cartesian Forces: Max 0.031870196 RMS 0.008365615 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 = 0.000009628 at pt 28 Maximum DWI gradient std dev = 0.005747020 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31249 NET REACTION COORDINATE UP TO THIS POINT = 1.24992 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590771 -1.258723 1.484264 2 6 0 0.084170 0.009190 1.425592 3 6 0 -1.198456 -0.838949 -0.798616 4 6 0 -1.271619 -1.687361 0.381936 5 1 0 -1.632383 -1.213959 -1.734311 6 1 0 0.658978 0.329734 2.294944 7 6 0 -1.286922 0.636940 -0.571358 8 6 0 -0.596968 1.088674 0.659182 9 6 0 -1.838919 1.451143 -1.448365 10 6 0 -0.527684 2.343001 1.063905 11 8 0 0.419220 -0.981869 -1.161264 12 16 0 1.492096 -0.406731 -0.194981 13 8 0 2.218533 0.829992 -0.299964 14 1 0 -0.452020 -1.896611 2.356302 15 1 0 -1.719968 -2.670213 0.305528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437564 0.000000 3 C 2.399382 2.703992 0.000000 4 C 1.364702 2.409495 1.455631 0.000000 5 H 3.383221 3.798373 1.097474 2.198354 0.000000 6 H 2.177676 1.090379 3.792888 3.384594 4.885512 7 C 2.881622 2.502353 1.495901 2.512246 2.213059 8 C 2.488186 1.488831 2.490520 2.870259 3.478938 9 C 4.183486 3.746616 2.465134 3.677233 2.688343 10 C 3.626720 2.439643 3.747496 4.154798 4.658577 11 O 2.845267 2.790391 1.663976 2.395437 2.142738 12 S 2.807862 2.186664 2.791104 3.100156 3.575406 13 O 3.929171 2.864745 3.835340 4.356973 4.589624 14 H 1.089313 2.187647 3.410180 2.147940 4.311889 15 H 2.157964 3.418868 2.201054 1.082983 2.507846 6 7 8 9 10 6 H 0.000000 7 C 3.478015 0.000000 8 C 2.197523 1.481326 0.000000 9 C 4.637824 1.317866 2.472970 0.000000 10 C 2.641377 2.482171 1.319825 2.970901 0.000000 11 O 3.704479 2.424758 2.938335 3.331841 4.111298 12 S 2.726938 2.992299 2.707401 4.014764 3.636665 13 O 3.068553 3.521241 2.985620 4.262344 3.419217 14 H 2.488914 3.960698 3.437026 5.254183 4.432869 15 H 4.314724 3.448727 3.938963 4.480610 5.208550 11 12 13 14 15 11 O 0.000000 12 S 1.554205 0.000000 13 O 2.694848 1.438129 0.000000 14 H 3.737523 3.536718 4.649942 0.000000 15 H 3.094852 3.961214 5.303758 2.532158 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3978407 1.2172846 1.0440784 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.1964723492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000220 0.000171 0.000056 Rot= 1.000000 0.000065 0.000037 0.000085 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.286888178303 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0093 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.43D-02 Max=8.22D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.51D-03 Max=4.13D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.33D-03 Max=1.13D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=3.30D-04 Max=3.99D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.90D-05 Max=6.22D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.15D-05 Max=1.65D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=7.00D-06 Max=3.87D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=2.08D-06 Max=2.21D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=7.54D-07 Max=5.19D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 39 RMS=1.80D-07 Max=1.05D-06 NDo= 48 LinEq1: Iter= 10 NonCon= 22 RMS=3.14D-08 Max=1.80D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=6.66D-09 Max=7.76D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001671533 -0.003743987 -0.001170545 2 6 0.019424024 -0.002189151 -0.018276971 3 6 0.032767804 0.000046588 -0.010749914 4 6 0.002875879 -0.001645363 0.004204445 5 1 0.000721074 -0.000054783 -0.000104379 6 1 0.000508102 -0.000228084 -0.000679516 7 6 0.000351746 0.001490473 -0.000680658 8 6 -0.001124531 0.000732320 -0.000021094 9 6 -0.001968174 -0.000013820 0.000604571 10 6 -0.000848415 -0.000092494 0.001382358 11 8 -0.035149293 -0.000983179 -0.000610733 12 16 -0.009814001 0.002094541 0.026243476 13 8 -0.002711027 0.002365217 -0.001391460 14 1 -0.001531871 0.001239029 0.001034911 15 1 -0.001829785 0.000982694 0.000215509 ------------------------------------------------------------------- Cartesian Forces: Max 0.035149293 RMS 0.009446320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011685 at pt 28 Maximum DWI gradient std dev = 0.004830414 at pt 25 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 = 0.31249 NET REACTION COORDINATE UP TO THIS POINT = 1.56241 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592070 -1.261663 1.483220 2 6 0 0.100533 0.007236 1.410144 3 6 0 -1.171667 -0.838933 -0.807402 4 6 0 -1.269254 -1.688506 0.385344 5 1 0 -1.625721 -1.214423 -1.735511 6 1 0 0.664836 0.327428 2.287674 7 6 0 -1.286556 0.638193 -0.571881 8 6 0 -0.597790 1.089247 0.659148 9 6 0 -1.840659 1.451033 -1.447837 10 6 0 -0.528464 2.342884 1.065111 11 8 0 0.397741 -0.982494 -1.162038 12 16 0 1.488959 -0.406091 -0.186497 13 8 0 2.216714 0.831464 -0.300926 14 1 0 -0.467422 -1.884321 2.367422 15 1 0 -1.738869 -2.660785 0.307652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447462 0.000000 3 C 2.400329 2.692955 0.000000 4 C 1.358714 2.408749 1.467631 0.000000 5 H 3.380960 3.790455 1.099338 2.202238 0.000000 6 H 2.179947 1.091338 3.783204 3.379875 4.879547 7 C 2.883609 2.500109 1.500191 2.515971 2.213878 8 C 2.491166 1.490771 2.489575 2.870844 3.478208 9 C 4.184350 3.744440 2.470152 3.680185 2.689537 10 C 3.629273 2.443345 3.747529 4.154872 4.658529 11 O 2.838142 2.772006 1.615369 2.381537 2.115907 12 S 2.801899 2.155882 2.766190 3.095049 3.571285 13 O 3.931109 2.843472 3.811544 4.355822 4.583448 14 H 1.088602 2.194753 3.415890 2.147070 4.315609 15 H 2.157464 3.423043 2.210024 1.082544 2.505849 6 7 8 9 10 6 H 0.000000 7 C 3.475854 0.000000 8 C 2.196973 1.480973 0.000000 9 C 4.636166 1.317208 2.472853 0.000000 10 C 2.642099 2.482019 1.319552 2.971895 0.000000 11 O 3.699696 2.410761 2.932560 3.318759 4.108063 12 S 2.709013 2.990407 2.702901 4.015749 3.632270 13 O 3.059940 3.519044 2.984899 4.261636 3.418545 14 H 2.486001 3.958985 3.431807 5.250387 4.423686 15 H 4.315982 3.444042 3.935525 4.472041 5.203415 11 12 13 14 15 11 O 0.000000 12 S 1.573111 0.000000 13 O 2.709357 1.440230 0.000000 14 H 3.744180 3.540493 4.658342 0.000000 15 H 3.088972 3.968211 5.311572 2.542072 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3989397 1.2223784 1.0467118 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.4372692499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000232 0.000200 0.000049 Rot= 1.000000 0.000071 0.000033 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.281599302588 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.41D-02 Max=8.16D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.47D-03 Max=3.91D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.22D-03 Max=9.09D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=3.00D-04 Max=3.66D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.16D-05 Max=5.51D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.87D-05 Max=1.49D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=5.69D-06 Max=3.15D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.75D-06 Max=2.04D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=5.37D-07 Max=4.18D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 37 RMS=1.54D-07 Max=9.49D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 21 RMS=2.74D-08 Max=1.64D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=6.38D-09 Max=7.03D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067950 -0.003168378 -0.000861583 2 6 0.020588311 -0.002838587 -0.019622461 3 6 0.032215767 -0.000183448 -0.010471660 4 6 0.002598318 -0.001302404 0.003503170 5 1 0.000664709 -0.000018791 -0.000081050 6 1 0.000710965 -0.000266684 -0.000855293 7 6 0.000570629 0.001625916 -0.000632591 8 6 -0.000828120 0.000636963 -0.000074359 9 6 -0.002324527 -0.000294117 0.000718544 10 6 -0.001092297 -0.000202183 0.001603680 11 8 -0.034360314 -0.001062398 -0.002123782 12 16 -0.010704138 0.002104998 0.029367254 13 8 -0.003318059 0.002383533 -0.001796140 14 1 -0.001663519 0.001436842 0.001107369 15 1 -0.001989776 0.001148740 0.000218903 ------------------------------------------------------------------- Cartesian Forces: Max 0.034360314 RMS 0.009674957 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 = 0.000012090 at pt 19 Maximum DWI gradient std dev = 0.004593132 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31245 NET REACTION COORDINATE UP TO THIS POINT = 1.87486 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592803 -1.263998 1.482394 2 6 0 0.117768 0.004711 1.393659 3 6 0 -1.146110 -0.839098 -0.815754 4 6 0 -1.267176 -1.689268 0.388102 5 1 0 -1.619792 -1.214523 -1.736460 6 1 0 0.672907 0.324705 2.278551 7 6 0 -1.285986 0.639536 -0.572368 8 6 0 -0.598266 1.089712 0.659041 9 6 0 -1.842729 1.450665 -1.447210 10 6 0 -0.529480 2.342636 1.066531 11 8 0 0.377409 -0.983134 -1.163854 12 16 0 1.485541 -0.405474 -0.177033 13 8 0 2.214451 0.832905 -0.302176 14 1 0 -0.483954 -1.870081 2.379143 15 1 0 -1.759228 -2.649801 0.309858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456848 0.000000 3 C 2.401702 2.681587 0.000000 4 C 1.353923 2.408066 1.478755 0.000000 5 H 3.379079 3.781970 1.101371 2.205331 0.000000 6 H 2.181711 1.092524 3.773326 3.375471 4.872987 7 C 2.885479 2.497758 1.505046 2.519164 2.214514 8 C 2.493569 1.493183 2.489069 2.871163 3.477275 9 C 4.185007 3.742308 2.475283 3.682228 2.690091 10 C 3.631082 2.447822 3.747888 4.154601 4.658210 11 O 2.832459 2.753929 1.569404 2.368935 2.090510 12 S 2.794687 2.122764 2.742551 3.089492 3.567839 13 O 3.932221 2.820964 3.788499 4.354258 4.577177 14 H 1.087817 2.201839 3.421805 2.147178 4.319500 15 H 2.157740 3.426978 2.218459 1.082064 2.503375 6 7 8 9 10 6 H 0.000000 7 C 3.473345 0.000000 8 C 2.196345 1.480535 0.000000 9 C 4.634383 1.316525 2.472906 0.000000 10 C 2.643250 2.481701 1.319317 2.973067 0.000000 11 O 3.694308 2.397873 2.927726 3.306460 4.105826 12 S 2.687643 2.988260 2.697564 4.016962 3.627515 13 O 3.048734 3.516170 2.983499 4.260685 3.417865 14 H 2.483048 3.956369 3.425229 5.245436 4.412709 15 H 4.317258 3.438317 3.931122 4.461847 5.197044 11 12 13 14 15 11 O 0.000000 12 S 1.592315 0.000000 13 O 2.723088 1.442412 0.000000 14 H 3.752526 3.543730 4.666583 0.000000 15 H 3.084611 3.975248 5.319206 2.552691 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4003658 1.2273675 1.0493545 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6834665592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000243 0.000237 0.000038 Rot= 1.000000 0.000079 0.000027 0.000107 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.276452959048 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0089 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.39D-02 Max=8.21D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.44D-03 Max=3.80D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.12D-03 Max=7.80D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.76D-04 Max=3.26D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=6.62D-05 Max=4.80D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.69D-05 Max=1.33D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.44D-06 Max=3.41D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.44D-06 Max=1.60D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.66D-07 Max=3.07D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 35 RMS=1.13D-07 Max=6.66D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 17 RMS=2.39D-08 Max=1.70D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=5.75D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319193 -0.002192661 -0.000665185 2 6 0.020427051 -0.003370266 -0.019711504 3 6 0.028004562 -0.000332669 -0.009204195 4 6 0.002083009 -0.000690200 0.002597972 5 1 0.000533925 0.000017551 -0.000058424 6 1 0.000911950 -0.000293548 -0.000999594 7 6 0.000806930 0.001631339 -0.000557855 8 6 -0.000247599 0.000429117 -0.000191706 9 6 -0.002640935 -0.000615722 0.000805693 10 6 -0.001355475 -0.000397691 0.001814382 11 8 -0.029590304 -0.000998130 -0.003868255 12 16 -0.010983959 0.001840735 0.030960366 13 8 -0.003959087 0.002140761 -0.002217391 14 1 -0.001669183 0.001569852 0.001072050 15 1 -0.002001692 0.001261533 0.000223646 ------------------------------------------------------------------- Cartesian Forces: Max 0.030960366 RMS 0.009109112 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= -0.0004244648 Current lowest Hessian eigenvalue = 0.0001393620 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011421 at pt 29 Maximum DWI gradient std dev = 0.005004399 at pt 36 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 = 0.31236 NET REACTION COORDINATE UP TO THIS POINT = 2.18722 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592887 -1.265546 1.481583 2 6 0 0.136321 0.001493 1.375718 3 6 0 -1.122872 -0.839371 -0.823558 4 6 0 -1.265443 -1.689440 0.390290 5 1 0 -1.614970 -1.214260 -1.737252 6 1 0 0.683957 0.321432 2.267042 7 6 0 -1.285147 0.640978 -0.572834 8 6 0 -0.598140 1.090000 0.658775 9 6 0 -1.845319 1.449957 -1.446448 10 6 0 -0.530866 2.342132 1.068315 11 8 0 0.359167 -0.983752 -1.167124 12 16 0 1.481747 -0.404934 -0.166165 13 8 0 2.211466 0.834278 -0.303871 14 1 0 -0.501763 -1.853251 2.391445 15 1 0 -1.781405 -2.636821 0.312446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465721 0.000000 3 C 2.403370 2.670100 0.000000 4 C 1.350163 2.407336 1.488748 0.000000 5 H 3.377600 3.773017 1.103421 2.207804 0.000000 6 H 2.183065 1.093949 3.763496 3.371345 4.865982 7 C 2.886985 2.495268 1.510175 2.521674 2.215076 8 C 2.495122 1.496090 2.489001 2.871003 3.476277 9 C 4.185201 3.740262 2.480109 3.683160 2.689922 10 C 3.631800 2.453207 3.748549 4.153660 4.657726 11 O 2.828686 2.736131 1.528177 2.358579 2.067703 12 S 2.785648 2.086326 2.721202 3.083286 3.565526 13 O 3.932112 2.796565 3.766827 4.352000 4.570853 14 H 1.086991 2.208830 3.427824 2.148177 4.323618 15 H 2.158669 3.430586 2.225983 1.081577 2.500529 6 7 8 9 10 6 H 0.000000 7 C 3.470501 0.000000 8 C 2.195676 1.480020 0.000000 9 C 4.632582 1.315842 2.473254 0.000000 10 C 2.644989 2.481176 1.319123 2.974525 0.000000 11 O 3.688155 2.386776 2.924173 3.295561 4.104979 12 S 2.661686 2.985802 2.690963 4.018596 3.622282 13 O 3.034121 3.512265 2.980933 4.259348 3.417148 14 H 2.480051 3.952445 3.416747 5.238869 4.399177 15 H 4.318532 3.431320 3.925462 4.449668 5.188946 11 12 13 14 15 11 O 0.000000 12 S 1.611563 0.000000 13 O 2.735224 1.444680 0.000000 14 H 3.763063 3.545885 4.674308 0.000000 15 H 3.082826 3.982279 5.326480 2.563923 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4022989 1.2322075 1.0520302 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9332483012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000255 0.000284 0.000022 Rot= 1.000000 0.000089 0.000018 0.000122 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.271851425096 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0088 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.38D-02 Max=8.69D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.42D-03 Max=3.96D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.05D-03 Max=7.47D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.58D-04 Max=2.87D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=6.25D-05 Max=4.31D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.61D-05 Max=1.19D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.14D-06 Max=3.32D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.20D-06 Max=9.22D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=4.51D-07 Max=3.56D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 35 RMS=1.24D-07 Max=7.40D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 15 RMS=2.30D-08 Max=1.71D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=4.82D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000431120 -0.000989318 -0.000662343 2 6 0.018988330 -0.003621062 -0.018496610 3 6 0.020945657 -0.000349611 -0.007277928 4 6 0.001371470 0.000105935 0.001723998 5 1 0.000342135 0.000045425 -0.000040803 6 1 0.001063776 -0.000300128 -0.001070700 7 6 0.000985754 0.001512020 -0.000461639 8 6 0.000571837 0.000138158 -0.000380423 9 6 -0.002898415 -0.000922628 0.000848977 10 6 -0.001617514 -0.000683543 0.002019039 11 8 -0.021736405 -0.000797391 -0.005606651 12 16 -0.010451477 0.001244232 0.030867953 13 8 -0.004598393 0.001702896 -0.002631087 14 1 -0.001536987 0.001615117 0.000924847 15 1 -0.001860888 0.001299900 0.000243370 ------------------------------------------------------------------- Cartesian Forces: Max 0.030867953 RMS 0.007955173 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 = 0.000009730 at pt 33 Maximum DWI gradient std dev = 0.005966035 at pt 36 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 = 0.31211 NET REACTION COORDINATE UP TO THIS POINT = 2.49933 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592184 -1.265985 1.480510 2 6 0 0.156426 -0.002443 1.356179 3 6 0 -1.103589 -0.839654 -0.830643 4 6 0 -1.264252 -1.688678 0.391983 5 1 0 -1.611888 -1.213659 -1.737985 6 1 0 0.698650 0.317548 2.252852 7 6 0 -1.283996 0.642506 -0.573284 8 6 0 -0.596980 1.090003 0.658195 9 6 0 -1.848695 1.448797 -1.445511 10 6 0 -0.532819 2.341159 1.070699 11 8 0 0.344470 -0.984255 -1.172388 12 16 0 1.477591 -0.404625 -0.153471 13 8 0 2.207344 0.835522 -0.306259 14 1 0 -0.520554 -1.833302 2.403967 15 1 0 -1.805483 -2.621494 0.315954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473910 0.000000 3 C 2.405145 2.659088 0.000000 4 C 1.347307 2.406530 1.497154 0.000000 5 H 3.376572 3.764017 1.105222 2.209810 0.000000 6 H 2.184111 1.095639 3.754347 3.367604 4.859008 7 C 2.887734 2.492710 1.515116 2.523202 2.215714 8 C 2.495376 1.499413 2.489350 2.870050 3.475424 9 C 4.184550 3.738459 2.483999 3.682622 2.688919 10 C 3.630833 2.459477 3.749460 4.151534 4.657233 11 O 2.827465 2.719001 1.494849 2.351905 2.049356 12 S 2.774131 2.046038 2.703757 3.076364 3.565122 13 O 3.930169 2.769865 3.747462 4.348691 4.564594 14 H 1.086164 2.215447 3.433652 2.149902 4.327901 15 H 2.160021 3.433742 2.232106 1.081137 2.497628 6 7 8 9 10 6 H 0.000000 7 C 3.467496 0.000000 8 C 2.195057 1.479454 0.000000 9 C 4.631045 1.315208 2.474086 0.000000 10 C 2.647452 2.480397 1.318965 2.976433 0.000000 11 O 3.681359 2.378483 2.922312 3.286991 4.106027 12 S 2.630338 2.983134 2.682639 4.021034 3.616582 13 O 3.015544 3.506853 2.976435 4.257400 3.416350 14 H 2.476984 3.946706 3.405770 5.230164 4.382223 15 H 4.319748 3.422921 3.918267 4.435301 5.178536 11 12 13 14 15 11 O 0.000000 12 S 1.630376 0.000000 13 O 2.744462 1.447014 0.000000 14 H 3.776170 3.546011 4.680745 0.000000 15 H 3.085127 3.989166 5.333001 2.575284 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4049418 1.2367331 1.0547470 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1791652473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000265 0.000340 0.000004 Rot= 1.000000 0.000103 0.000004 0.000140 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.268035265886 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0087 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.36D-02 Max=8.93D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.41D-03 Max=4.09D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.05D-03 Max=7.08D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.46D-04 Max=2.54D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=6.02D-05 Max=4.41D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.58D-05 Max=1.09D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.22D-06 Max=3.33D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.42D-06 Max=1.05D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 44 RMS=4.95D-07 Max=3.82D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 35 RMS=1.17D-07 Max=6.72D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 13 RMS=2.17D-08 Max=1.72D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=5.01D-09 Max=4.12D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001041373 0.000239510 -0.000838097 2 6 0.016312368 -0.003416796 -0.015900102 3 6 0.012977275 -0.000260069 -0.005210708 4 6 0.000530846 0.000974947 0.001022313 5 1 0.000139314 0.000058128 -0.000030641 6 1 0.001104397 -0.000274308 -0.001019348 7 6 0.001040921 0.001271229 -0.000365008 8 6 0.001507396 -0.000172881 -0.000639229 9 6 -0.003067826 -0.001154496 0.000841889 10 6 -0.001839987 -0.001036736 0.002212180 11 8 -0.012844097 -0.000422460 -0.006858255 12 16 -0.008897832 0.000238192 0.028832835 13 8 -0.005158147 0.001168451 -0.003008359 14 1 -0.001266578 0.001541950 0.000679342 15 1 -0.001579423 0.001245337 0.000281188 ------------------------------------------------------------------- Cartesian Forces: Max 0.028832835 RMS 0.006544506 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 = 0.000007250 at pt 33 Maximum DWI gradient std dev = 0.007039967 at pt 36 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 = 0.31170 NET REACTION COORDINATE UP TO THIS POINT = 2.81103 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590576 -1.264874 1.478848 2 6 0 0.177497 -0.006783 1.335913 3 6 0 -1.089628 -0.839847 -0.836929 4 6 0 -1.263948 -1.686478 0.393234 5 1 0 -1.610941 -1.212826 -1.738825 6 1 0 0.716653 0.313322 2.236752 7 6 0 -1.282538 0.644036 -0.573750 8 6 0 -0.594224 1.089607 0.657042 9 6 0 -1.853172 1.447061 -1.444353 10 6 0 -0.535572 2.339410 1.074002 11 8 0 0.334711 -0.984385 -1.179940 12 16 0 1.473405 -0.404895 -0.138919 13 8 0 2.201578 0.836543 -0.309689 14 1 0 -0.539017 -1.810557 2.415666 15 1 0 -1.830732 -2.603907 0.321046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480932 0.000000 3 C 2.406767 2.649688 0.000000 4 C 1.345265 2.405782 1.503487 0.000000 5 H 3.375985 3.755938 1.106480 2.211431 0.000000 6 H 2.184941 1.097572 3.746994 3.364600 4.853044 7 C 2.887197 2.490398 1.519337 2.523232 2.216571 8 C 2.493784 1.502828 2.490014 2.867887 3.474923 9 C 4.182564 3.737266 2.486344 3.680078 2.687078 10 C 3.627366 2.466107 3.750507 4.147499 4.656908 11 O 2.829131 2.703690 1.472172 2.350217 2.037180 12 S 2.759846 2.003248 2.691754 3.068997 3.567302 13 O 3.925676 2.741552 3.730992 4.343915 4.558250 14 H 1.085383 2.221004 3.438725 2.152011 4.331986 15 H 2.161366 3.436276 2.236526 1.080801 2.495293 6 7 8 9 10 6 H 0.000000 7 C 3.464831 0.000000 8 C 2.194653 1.478904 0.000000 9 C 4.630323 1.314694 2.475597 0.000000 10 C 2.650488 2.479382 1.318826 2.979004 0.000000 11 O 3.674739 2.373756 2.922134 3.281566 4.109167 12 S 2.594672 2.980697 2.672486 4.024923 3.610869 13 O 2.993847 3.499407 2.969027 4.254549 3.415435 14 H 2.473778 3.938840 3.392161 5.219082 4.361456 15 H 4.320801 3.413255 3.909462 4.418991 5.165342 11 12 13 14 15 11 O 0.000000 12 S 1.648077 0.000000 13 O 2.749237 1.449333 0.000000 14 H 3.791351 3.542828 4.684608 0.000000 15 H 3.092726 3.995565 5.337981 2.585607 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4084258 1.2406311 1.0575203 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.4108397933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000261 0.000393 -0.000013 Rot= 1.000000 0.000116 -0.000014 0.000153 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.265045152429 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.35D-02 Max=8.94D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.41D-03 Max=4.15D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.06D-03 Max=6.96D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.38D-04 Max=2.29D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=5.91D-05 Max=4.98D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.58D-05 Max=1.09D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.45D-06 Max=3.22D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-06 Max=1.10D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=4.75D-07 Max=3.13D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 35 RMS=1.08D-07 Max=6.11D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.71D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.67D-09 Max=3.80D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354491 0.001235045 -0.001055489 2 6 0.012597291 -0.002664101 -0.012017774 3 6 0.006711407 -0.000130155 -0.003579399 4 6 -0.000260090 0.001768301 0.000527013 5 1 0.000007611 0.000053223 -0.000033705 6 1 0.000978924 -0.000205965 -0.000815595 7 6 0.000969917 0.000942372 -0.000318835 8 6 0.002291720 -0.000393672 -0.000928277 9 6 -0.003117305 -0.001274392 0.000806736 10 6 -0.001963864 -0.001377882 0.002364635 11 8 -0.005663784 0.000150754 -0.007025494 12 16 -0.006289114 -0.001174215 0.024694614 13 8 -0.005507501 0.000646077 -0.003322108 14 1 -0.000900523 0.001324524 0.000391417 15 1 -0.001209179 0.001100087 0.000312262 ------------------------------------------------------------------- Cartesian Forces: Max 0.024694614 RMS 0.005139676 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 = 0.000004748 at pt 33 Maximum DWI gradient std dev = 0.007663952 at pt 36 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 = 0.31143 NET REACTION COORDINATE UP TO THIS POINT = 3.12246 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588178 -1.261867 1.476408 2 6 0 0.197994 -0.010714 1.317078 3 6 0 -1.080297 -0.839829 -0.842794 4 6 0 -1.264821 -1.682224 0.394039 5 1 0 -1.611299 -1.211955 -1.740192 6 1 0 0.735823 0.309594 2.221133 7 6 0 -1.280754 0.645461 -0.574377 8 6 0 -0.589466 1.088811 0.654986 9 6 0 -1.859156 1.444608 -1.442864 10 6 0 -0.539358 2.336559 1.078655 11 8 0 0.329906 -0.983665 -1.189392 12 16 0 1.469960 -0.406374 -0.123079 13 8 0 2.193596 0.837219 -0.314701 14 1 0 -0.555272 -1.786654 2.425137 15 1 0 -1.855940 -2.584379 0.327980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486215 0.000000 3 C 2.408110 2.643200 0.000000 4 C 1.343900 2.405364 1.507791 0.000000 5 H 3.375764 3.750122 1.107142 2.212722 0.000000 6 H 2.185655 1.099624 3.742608 3.362765 4.849349 7 C 2.885009 2.488948 1.522602 2.521150 2.217741 8 C 2.490064 1.505793 2.490765 2.864058 3.474844 9 C 4.178820 3.737259 2.487038 3.674850 2.684616 10 C 3.620672 2.471887 3.751536 4.140726 4.656920 11 O 2.833154 2.691918 1.459278 2.353378 2.030708 12 S 2.743384 1.961758 2.685086 3.061736 3.571859 13 O 3.918227 2.713691 3.716147 4.337113 4.550644 14 H 1.084699 2.224673 3.442601 2.154002 4.335371 15 H 2.162208 3.438126 2.239596 1.080588 2.494140 6 7 8 9 10 6 H 0.000000 7 C 3.463274 0.000000 8 C 2.194626 1.478436 0.000000 9 C 4.631096 1.314327 2.477838 0.000000 10 C 2.653287 2.478305 1.318667 2.982532 0.000000 11 O 3.670009 2.372029 2.922692 3.279139 4.113824 12 S 2.558690 2.979338 2.661240 4.031251 3.606273 13 O 2.972195 3.489314 2.957875 4.250467 3.414454 14 H 2.470386 3.929198 3.376818 5.206016 4.337529 15 H 4.321614 3.402492 3.899130 4.400982 5.149033 11 12 13 14 15 11 O 0.000000 12 S 1.664335 0.000000 13 O 2.748462 1.451514 0.000000 14 H 3.806987 3.535554 4.684838 0.000000 15 H 3.105258 4.001096 5.340329 2.593485 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4127049 1.2435478 1.0604492 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.6257430584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000238 0.000433 -0.000019 Rot= 1.000000 0.000122 -0.000027 0.000155 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.262815970202 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0085 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.34D-02 Max=8.90D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.41D-03 Max=4.33D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.06D-03 Max=6.92D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.33D-04 Max=2.10D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=5.91D-05 Max=5.12D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.61D-05 Max=1.16D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.58D-06 Max=3.26D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-06 Max=1.12D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=4.49D-07 Max=3.17D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 34 RMS=1.01D-07 Max=6.13D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 13 RMS=1.98D-08 Max=1.71D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.47D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001244926 0.001760919 -0.001085643 2 6 0.008373575 -0.001521552 -0.007417974 3 6 0.003353141 0.000031787 -0.002573281 4 6 -0.000746037 0.002312059 0.000169824 5 1 -0.000008082 0.000037932 -0.000055188 6 1 0.000697095 -0.000102991 -0.000500334 7 6 0.000865483 0.000637705 -0.000369583 8 6 0.002574955 -0.000408567 -0.001132618 9 6 -0.003041094 -0.001288585 0.000778905 10 6 -0.001934385 -0.001572879 0.002419984 11 8 -0.001513071 0.000775940 -0.005930662 12 16 -0.003009573 -0.002726638 0.018819172 13 8 -0.005491347 0.000183480 -0.003559687 14 1 -0.000537755 0.000978793 0.000147555 15 1 -0.000827830 0.000902596 0.000289529 ------------------------------------------------------------------- Cartesian Forces: Max 0.018819172 RMS 0.003786604 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 = 0.000003321 at pt 28 Maximum DWI gradient std dev = 0.008752025 at pt 36 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 = 0.31137 NET REACTION COORDINATE UP TO THIS POINT = 3.43383 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585616 -1.256865 1.473439 2 6 0 0.215879 -0.013149 1.302584 3 6 0 -1.073046 -0.839256 -0.848965 4 6 0 -1.266819 -1.675213 0.394207 5 1 0 -1.610658 -1.211092 -1.742906 6 1 0 0.752591 0.307703 2.209395 7 6 0 -1.278379 0.646861 -0.575517 8 6 0 -0.582843 1.087862 0.651788 9 6 0 -1.867411 1.441215 -1.440818 10 6 0 -0.544458 2.332403 1.085309 11 8 0 0.329112 -0.981577 -1.199696 12 16 0 1.468406 -0.409970 -0.106930 13 8 0 2.182732 0.837328 -0.322322 14 1 0 -0.568378 -1.764252 2.431401 15 1 0 -1.880088 -2.562867 0.335820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489434 0.000000 3 C 2.409470 2.640633 0.000000 4 C 1.343054 2.405410 1.510579 0.000000 5 H 3.376046 3.747842 1.107438 2.213794 0.000000 6 H 2.186390 1.101504 3.741929 3.362273 4.848956 7 C 2.881374 2.489113 1.524953 2.516451 2.219279 8 C 2.484524 1.507885 2.491253 2.858103 3.475076 9 C 4.173191 3.739188 2.486333 3.666081 2.681774 10 C 3.610427 2.475265 3.752365 4.130426 4.657461 11 O 2.838690 2.685531 1.452347 2.359799 2.027427 12 S 2.726500 1.926920 2.682141 3.055067 3.577548 13 O 3.908216 2.689264 3.699781 4.327318 4.539152 14 H 1.084172 2.226129 3.445448 2.155437 4.337877 15 H 2.162285 3.439298 2.241844 1.080480 2.494191 6 7 8 9 10 6 H 0.000000 7 C 3.463467 0.000000 8 C 2.195034 1.478015 0.000000 9 C 4.633930 1.314040 2.480720 0.000000 10 C 2.654302 2.477506 1.318445 2.987597 0.000000 11 O 3.669261 2.371800 2.922709 3.279141 4.119082 12 S 2.528401 2.980150 2.650807 4.041512 3.604673 13 O 2.955571 3.475583 2.942799 4.244923 3.413831 14 H 2.467233 3.919072 3.361813 5.191973 4.312206 15 H 4.322204 3.390419 3.887222 4.380556 5.129260 11 12 13 14 15 11 O 0.000000 12 S 1.678947 0.000000 13 O 2.741188 1.453413 0.000000 14 H 3.821379 3.525010 4.681861 0.000000 15 H 3.120713 4.005422 5.338631 2.598043 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4175458 1.2450377 1.0636587 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.8254238770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000207 0.000459 -0.000015 Rot= 1.000000 0.000116 -0.000022 0.000147 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.261259122779 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0084 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.34D-02 Max=8.93D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.41D-03 Max=4.66D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.07D-03 Max=6.57D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.30D-04 Max=1.95D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=5.99D-05 Max=5.11D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.63D-05 Max=1.19D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.60D-06 Max=3.26D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.46D-06 Max=1.12D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=4.26D-07 Max=3.19D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 33 RMS=9.51D-08 Max=6.18D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 13 RMS=1.91D-08 Max=1.70D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.25D-09 Max=3.21D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000703874 0.001743292 -0.000791332 2 6 0.004486122 -0.000432335 -0.003229295 3 6 0.002060585 0.000272668 -0.001911284 4 6 -0.000785626 0.002437500 -0.000133133 5 1 0.000053176 0.000029264 -0.000083195 6 1 0.000362563 -0.000003500 -0.000193687 7 6 0.000808623 0.000499336 -0.000492820 8 6 0.002168872 -0.000187049 -0.001073608 9 6 -0.002853062 -0.001199750 0.000755332 10 6 -0.001732045 -0.001496641 0.002312181 11 8 0.000436356 0.001120190 -0.003996943 12 16 0.000023987 -0.003807833 0.012330835 13 8 -0.004961313 -0.000251040 -0.003692419 14 1 -0.000283766 0.000586155 0.000008422 15 1 -0.000488349 0.000689744 0.000190947 ------------------------------------------------------------------- Cartesian Forces: Max 0.012330835 RMS 0.002585692 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 = 0.000002072 at pt 33 Maximum DWI gradient std dev = 0.010603380 at pt 36 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 = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 3.74443 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584440 -1.250347 1.470892 2 6 0 0.228722 -0.013362 1.295010 3 6 0 -1.065462 -0.837353 -0.855650 4 6 0 -1.269252 -1.665428 0.393216 5 1 0 -1.606179 -1.209651 -1.747751 6 1 0 0.763220 0.308579 2.204274 7 6 0 -1.274960 0.648763 -0.577550 8 6 0 -0.575744 1.087380 0.647970 9 6 0 -1.878760 1.436861 -1.437999 10 6 0 -0.550926 2.327366 1.094463 11 8 0 0.332049 -0.978301 -1.208785 12 16 0 1.469786 -0.416213 -0.092189 13 8 0 2.169189 0.836342 -0.333865 14 1 0 -0.579454 -1.746653 2.434408 15 1 0 -1.900937 -2.540417 0.341567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490737 0.000000 3 C 2.411378 2.641820 0.000000 4 C 1.342626 2.405511 1.512252 0.000000 5 H 3.377168 3.749182 1.107621 2.214721 0.000000 6 H 2.187302 1.102767 3.744379 3.362675 4.851554 7 C 2.877421 2.491175 1.526358 2.509562 2.220986 8 C 2.478355 1.509126 2.491042 2.850229 3.475288 9 C 4.166293 3.743523 2.484479 3.653635 2.678484 10 C 3.597617 2.475293 3.752750 4.117055 4.658565 11 O 2.845107 2.685289 1.448312 2.367006 2.025027 12 S 2.712719 1.904429 2.680991 3.049342 3.582177 13 O 3.897934 2.672199 3.679196 4.313975 4.520903 14 H 1.083839 2.226134 3.447827 2.156127 4.339698 15 H 2.161671 3.439551 2.243162 1.080417 2.494608 6 7 8 9 10 6 H 0.000000 7 C 3.465321 0.000000 8 C 2.195777 1.477561 0.000000 9 C 4.638883 1.313790 2.484201 0.000000 10 C 2.652199 2.477410 1.318156 2.994913 0.000000 11 O 3.673002 2.372399 2.922100 3.282259 4.124564 12 S 2.509642 2.983854 2.644395 4.056828 3.608136 13 O 2.949141 3.457851 2.926035 4.238588 3.415011 14 H 2.465708 3.910708 3.350092 5.178657 4.288810 15 H 4.322522 3.377498 3.874395 4.357303 5.107318 11 12 13 14 15 11 O 0.000000 12 S 1.690319 0.000000 13 O 2.726444 1.454808 0.000000 14 H 3.833283 3.514704 4.678700 0.000000 15 H 3.135288 4.007763 5.331477 2.599301 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4223860 1.2445077 1.0669319 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.9939957029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000172 0.000456 -0.000020 Rot= 1.000000 0.000088 0.000011 0.000126 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.260214267701 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0084 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.33D-02 Max=8.33D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.41D-03 Max=4.85D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.06D-03 Max=5.94D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.29D-04 Max=1.82D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=6.13D-05 Max=5.09D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.64D-05 Max=1.20D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.54D-06 Max=3.27D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.41D-06 Max=1.10D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=4.07D-07 Max=3.15D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=6.26D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 12 RMS=1.86D-08 Max=1.67D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.13D-09 Max=3.08D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011718 0.001370899 -0.000366175 2 6 0.001901581 0.000134816 -0.000776797 3 6 0.001624178 0.000530404 -0.001343804 4 6 -0.000507277 0.002069673 -0.000378934 5 1 0.000113263 0.000038354 -0.000094907 6 1 0.000124389 0.000038479 -0.000025204 7 6 0.000740270 0.000564592 -0.000566266 8 6 0.001332667 0.000130208 -0.000687229 9 6 -0.002526252 -0.001009368 0.000728120 10 6 -0.001408958 -0.001153742 0.002020678 11 8 0.001306184 0.000903875 -0.002008118 12 16 0.001625433 -0.003721398 0.007085468 13 8 -0.003891976 -0.000648964 -0.003623880 14 1 -0.000181473 0.000286361 -0.000021855 15 1 -0.000240310 0.000465809 0.000058903 ------------------------------------------------------------------- Cartesian Forces: Max 0.007085468 RMS 0.001743749 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 = 0.000000785 at pt 33 Maximum DWI gradient std dev = 0.011393981 at pt 36 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 = 0.30972 NET REACTION COORDINATE UP TO THIS POINT = 4.05415 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586211 -1.243394 1.469391 2 6 0 0.235975 -0.012019 1.293116 3 6 0 -1.056527 -0.833676 -0.862251 4 6 0 -1.271166 -1.654746 0.390572 5 1 0 -1.596972 -1.206492 -1.754535 6 1 0 0.767550 0.310883 2.204402 7 6 0 -1.270542 0.651814 -0.580182 8 6 0 -0.570218 1.087996 0.645035 9 6 0 -1.892777 1.432136 -1.434288 10 6 0 -0.558255 2.322687 1.105622 11 8 0 0.338475 -0.975603 -1.214393 12 16 0 1.473511 -0.423787 -0.080125 13 8 0 2.155352 0.833689 -0.349548 14 1 0 -0.591618 -1.734149 2.435557 15 1 0 -1.915933 -2.520248 0.342027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491089 0.000000 3 C 2.413632 2.644105 0.000000 4 C 1.342469 2.405122 1.513206 0.000000 5 H 3.378860 3.751618 1.107810 2.215528 0.000000 6 H 2.188308 1.103304 3.747217 3.363041 4.854542 7 C 2.874173 2.493895 1.527103 2.502515 2.222378 8 C 2.472893 1.509963 2.490227 2.842308 3.475174 9 C 4.158957 3.749120 2.482024 3.639417 2.674401 10 C 3.584695 2.473217 3.752789 4.103598 4.659885 11 O 2.851219 2.688235 1.445745 2.372360 2.022626 12 S 2.704664 1.893896 2.679705 3.044678 3.583872 13 O 3.890884 2.664128 3.655015 4.298967 4.496250 14 H 1.083673 2.226166 3.450004 2.156398 4.341201 15 H 2.160894 3.438967 2.243522 1.080358 2.494647 6 7 8 9 10 6 H 0.000000 7 C 3.467558 0.000000 8 C 2.196624 1.477113 0.000000 9 C 4.644848 1.313612 2.488207 0.000000 10 C 2.648099 2.478125 1.317856 3.004192 0.000000 11 O 3.677950 2.374794 2.922608 3.289992 4.131018 12 S 2.501437 2.989448 2.643515 4.075549 3.616239 13 O 2.953300 3.438462 2.912490 4.233456 3.420277 14 H 2.466360 3.904925 3.342294 5.166631 4.269398 15 H 4.322595 3.365854 3.862925 4.333264 5.087277 11 12 13 14 15 11 O 0.000000 12 S 1.696871 0.000000 13 O 2.706019 1.455590 0.000000 14 H 3.842213 3.508627 4.679364 0.000000 15 H 3.144952 4.007703 5.320012 2.598967 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4266664 1.2420727 1.0696388 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1125619042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000136 0.000413 -0.000055 Rot= 1.000000 0.000044 0.000059 0.000099 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.259489659817 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0084 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.32D-02 Max=7.84D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.39D-03 Max=4.88D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.05D-03 Max=5.92D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.30D-04 Max=1.69D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=6.31D-05 Max=5.14D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.65D-05 Max=1.21D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.47D-06 Max=3.17D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.37D-06 Max=1.08D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.92D-07 Max=3.08D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 33 RMS=8.69D-08 Max=6.40D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 12 RMS=1.83D-08 Max=1.65D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.06D-09 Max=3.08D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469631 0.000977472 -0.000157215 2 6 0.000709577 0.000232539 -0.000033666 3 6 0.001353981 0.000613596 -0.000907834 4 6 -0.000245290 0.001448600 -0.000515119 5 1 0.000129375 0.000052421 -0.000086619 6 1 0.000025616 0.000028186 0.000017488 7 6 0.000584440 0.000632021 -0.000499593 8 6 0.000640844 0.000325837 -0.000258342 9 6 -0.002031214 -0.000783565 0.000735345 10 6 -0.001087442 -0.000741945 0.001639801 11 8 0.001497917 0.000321446 -0.000675981 12 16 0.001754950 -0.002640935 0.004068158 13 8 -0.002591429 -0.000886220 -0.003276822 14 1 -0.000159989 0.000151886 -0.000019182 15 1 -0.000111706 0.000268661 -0.000030418 ------------------------------------------------------------------- Cartesian Forces: Max 0.004068158 RMS 0.001213848 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 = 0.000000255 at pt 25 Maximum DWI gradient std dev = 0.012291109 at pt 36 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 = 0.31056 NET REACTION COORDINATE UP TO THIS POINT = 4.36470 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590810 -1.236560 1.468091 2 6 0 0.239519 -0.010076 1.293379 3 6 0 -1.046569 -0.828915 -0.868595 4 6 0 -1.272579 -1.645030 0.386221 5 1 0 -1.584684 -1.201267 -1.762719 6 1 0 0.768185 0.312708 2.206595 7 6 0 -1.265616 0.655762 -0.582657 8 6 0 -0.566728 1.089828 0.643679 9 6 0 -1.908066 1.427638 -1.429253 10 6 0 -0.566137 2.319097 1.118019 11 8 0 0.347122 -0.975322 -1.216309 12 16 0 1.478076 -0.430652 -0.070038 13 8 0 2.143789 0.829290 -0.368546 14 1 0 -0.606580 -1.723719 2.435855 15 1 0 -1.925945 -2.503993 0.337369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491387 0.000000 3 C 2.415366 2.645497 0.000000 4 C 1.342423 2.404673 1.513832 0.000000 5 H 3.380408 3.753184 1.108003 2.216365 0.000000 6 H 2.189176 1.103467 3.748791 3.363216 4.856291 7 C 2.870856 2.495653 1.527745 2.496481 2.223264 8 C 2.468262 1.510607 2.489738 2.836187 3.475068 9 C 4.150628 3.753914 2.479626 3.625062 2.669628 10 C 3.572934 2.470805 3.753322 4.092540 4.661442 11 O 2.855515 2.691062 1.443854 2.374877 2.020269 12 S 2.701040 1.889395 2.677712 3.041214 3.583226 13 O 3.888317 2.663226 3.630162 4.285266 4.468600 14 H 1.083577 2.226590 3.451616 2.156559 4.342541 15 H 2.160440 3.438432 2.243555 1.080320 2.494779 6 7 8 9 10 6 H 0.000000 7 C 3.469000 0.000000 8 C 2.197411 1.476739 0.000000 9 C 4.650245 1.313491 2.492057 0.000000 10 C 2.644051 2.479567 1.317612 3.013979 0.000000 11 O 3.681384 2.379679 2.925666 3.302338 4.139604 12 S 2.497916 2.995149 2.646219 4.094712 3.626486 13 O 2.964876 3.420526 2.905061 4.230916 3.431194 14 H 2.467706 3.899701 3.336094 5.154025 4.252374 15 H 4.322748 3.356566 3.854458 4.310336 5.071557 11 12 13 14 15 11 O 0.000000 12 S 1.699900 0.000000 13 O 2.683904 1.455932 0.000000 14 H 3.848109 3.506751 4.684767 0.000000 15 H 3.149219 4.006505 5.307714 2.598691 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4304074 1.2385158 1.0713591 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1825035535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000117 0.000368 -0.000107 Rot= 1.000000 0.000007 0.000097 0.000081 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.258971904285 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0084 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.32D-02 Max=9.11D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.38D-03 Max=4.71D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.05D-03 Max=6.63D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.32D-04 Max=1.57D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=6.48D-05 Max=5.26D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.66D-05 Max=1.17D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.39D-06 Max=3.05D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.33D-06 Max=1.05D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.81D-07 Max=3.00D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 32 RMS=8.44D-08 Max=6.59D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 11 RMS=1.81D-08 Max=1.63D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.02D-09 Max=3.13D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571868 0.000671142 -0.000155517 2 6 0.000229786 0.000203347 0.000066016 3 6 0.001024710 0.000499242 -0.000622380 4 6 -0.000141041 0.000901315 -0.000519264 5 1 0.000112162 0.000053516 -0.000069173 6 1 -0.000005904 0.000011792 0.000020598 7 6 0.000393037 0.000546595 -0.000374407 8 6 0.000266466 0.000376621 -0.000026112 9 6 -0.001445991 -0.000568227 0.000748229 10 6 -0.000829136 -0.000444274 0.001244100 11 8 0.001250552 -0.000163814 -0.000037435 12 16 0.001359810 -0.001412798 0.002487815 13 8 -0.001451518 -0.000921305 -0.002677413 14 1 -0.000135418 0.000101304 -0.000026932 15 1 -0.000055647 0.000145543 -0.000058125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677413 RMS 0.000839714 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 = 0.000000163 at pt 25 Maximum DWI gradient std dev = 0.016060346 at pt 36 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 = 0.31135 NET REACTION COORDINATE UP TO THIS POINT = 4.67605 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597099 -1.229957 1.466041 2 6 0 0.240953 -0.007724 1.294000 3 6 0 -1.036426 -0.824065 -0.874887 4 6 0 -1.274145 -1.636679 0.380565 5 1 0 -1.571132 -1.194757 -1.771943 6 1 0 0.766599 0.313748 2.209472 7 6 0 -1.260595 0.659750 -0.584721 8 6 0 -0.564788 1.092620 0.643442 9 6 0 -1.923427 1.423827 -1.422453 10 6 0 -0.574824 2.316426 1.131149 11 8 0 0.356602 -0.977878 -1.215428 12 16 0 1.482738 -0.435790 -0.060986 13 8 0 2.135782 0.823351 -0.389783 14 1 0 -0.623197 -1.713890 2.435112 15 1 0 -1.933431 -2.490938 0.329727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491906 0.000000 3 C 2.416133 2.646163 0.000000 4 C 1.342413 2.404867 1.514269 0.000000 5 H 3.381496 3.754025 1.108166 2.217382 0.000000 6 H 2.189837 1.103511 3.749505 3.363585 4.857184 7 C 2.866504 2.495949 1.528449 2.491094 2.223764 8 C 2.464158 1.511027 2.490270 2.832201 3.475472 9 C 4.140665 3.756727 2.477825 3.610974 2.665190 10 C 3.562230 2.468539 3.754988 4.084050 4.663580 11 O 2.857161 2.692917 1.442274 2.374984 2.018143 12 S 2.699674 1.887130 2.675702 3.039327 3.581833 13 O 3.889575 2.667618 3.607244 4.274668 4.441209 14 H 1.083500 2.227082 3.452338 2.156585 4.343661 15 H 2.160339 3.438622 2.243697 1.080278 2.495668 6 7 8 9 10 6 H 0.000000 7 C 3.469402 0.000000 8 C 2.198109 1.476451 0.000000 9 C 4.653965 1.313375 2.494698 0.000000 10 C 2.640628 2.481747 1.317445 3.022639 0.000000 11 O 3.683251 2.386408 2.931095 3.318068 4.150472 12 S 2.495925 3.000064 2.650400 4.112630 3.637230 13 O 2.981691 3.405898 2.903986 4.231330 3.448171 14 H 2.468554 3.893564 3.330164 5.139715 4.236284 15 H 4.323178 3.348994 3.848829 4.289011 5.059529 11 12 13 14 15 11 O 0.000000 12 S 1.701405 0.000000 13 O 2.663006 1.456025 0.000000 14 H 3.850736 3.506994 4.693569 0.000000 15 H 3.149779 4.005809 5.297235 2.598685 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4338608 1.2343376 1.0719944 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2101247845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000117 0.000333 -0.000152 Rot= 1.000000 -0.000016 0.000118 0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.258613551270 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0083 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.32D-02 Max=9.47D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.36D-03 Max=4.38D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.05D-03 Max=7.42D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.34D-04 Max=1.49D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=6.64D-05 Max=5.45D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.66D-05 Max=1.15D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.32D-06 Max=2.93D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.29D-06 Max=1.01D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.72D-07 Max=2.93D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 32 RMS=8.25D-08 Max=6.74D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 11 RMS=1.80D-08 Max=1.61D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.99D-09 Max=3.18D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450899 0.000424046 -0.000170051 2 6 0.000047111 0.000159094 0.000036533 3 6 0.000668653 0.000319189 -0.000403488 4 6 -0.000113210 0.000522319 -0.000406591 5 1 0.000082885 0.000041633 -0.000046035 6 1 -0.000014142 0.000004042 0.000013744 7 6 0.000209523 0.000387085 -0.000279741 8 6 0.000084060 0.000335756 0.000044826 9 6 -0.000884766 -0.000365338 0.000674592 10 6 -0.000621403 -0.000291658 0.000839223 11 8 0.000843776 -0.000345547 0.000187980 12 16 0.000929104 -0.000522132 0.001484685 13 8 -0.000657523 -0.000817181 -0.001893056 14 1 -0.000093054 0.000068685 -0.000033090 15 1 -0.000030117 0.000080009 -0.000049531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893056 RMS 0.000547119 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 = 0.000000118 at pt 24 Maximum DWI gradient std dev = 0.022890966 at pt 36 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 = 0.31174 NET REACTION COORDINATE UP TO THIS POINT = 4.98779 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603835 -1.223577 1.463118 2 6 0 0.241316 -0.004891 1.294301 3 6 0 -1.026732 -0.819597 -0.881085 4 6 0 -1.276243 -1.629264 0.374369 5 1 0 -1.557344 -1.187970 -1.781662 6 1 0 0.763710 0.314643 2.212325 7 6 0 -1.255856 0.663311 -0.586680 8 6 0 -0.564094 1.095923 0.643633 9 6 0 -1.938245 1.421266 -1.414020 10 6 0 -0.585266 2.314057 1.144688 11 8 0 0.366038 -0.982580 -1.212577 12 16 0 1.487402 -0.439259 -0.052659 13 8 0 2.131746 0.815924 -0.412087 14 1 0 -0.639465 -1.704492 2.433309 15 1 0 -1.940209 -2.479666 0.321201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492640 0.000000 3 C 2.416056 2.646506 0.000000 4 C 1.342419 2.405795 1.514589 0.000000 5 H 3.382165 3.754518 1.108281 2.218609 0.000000 6 H 2.190345 1.103524 3.749849 3.364263 4.857682 7 C 2.861320 2.495217 1.529114 2.485947 2.223988 8 C 2.460328 1.511240 2.491589 2.829541 3.476315 9 C 4.129621 3.757581 2.477164 3.597543 2.662397 10 C 3.551984 2.466402 3.757451 4.076840 4.666118 11 O 2.856234 2.693672 1.440923 2.373538 2.016294 12 S 2.699260 1.885658 2.674288 3.039111 3.580573 13 O 3.893502 2.675672 3.587599 4.267533 4.415960 14 H 1.083430 2.227500 3.452277 2.156474 4.344569 15 H 2.160470 3.439548 2.244050 1.080214 2.497418 6 7 8 9 10 6 H 0.000000 7 C 3.469099 0.000000 8 C 2.198695 1.476265 0.000000 9 C 4.655702 1.313256 2.495611 0.000000 10 C 2.637658 2.484409 1.317329 3.028963 0.000000 11 O 3.683868 2.394002 2.937828 3.335982 4.162871 12 S 2.494444 3.004381 2.655229 4.129154 3.648334 13 O 3.001723 3.395529 2.908693 4.234989 3.471326 14 H 2.468732 3.886742 3.324296 5.124367 4.220452 15 H 4.323852 3.342289 3.844800 4.269458 5.049137 11 12 13 14 15 11 O 0.000000 12 S 1.702371 0.000000 13 O 2.644452 1.455971 0.000000 14 H 3.850283 3.507765 4.704081 0.000000 15 H 3.148415 4.006439 5.289560 2.598813 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4373674 1.2295586 1.0715957 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2016330016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000118 0.000312 -0.000178 Rot= 1.000000 -0.000026 0.000125 0.000065 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.258393570830 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0083 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.32D-02 Max=9.51D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.34D-03 Max=4.20D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.05D-03 Max=8.02D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.37D-04 Max=1.50D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=6.77D-05 Max=5.66D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.66D-05 Max=1.13D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.27D-06 Max=2.81D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.26D-06 Max=9.76D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.65D-07 Max=2.86D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 32 RMS=8.11D-08 Max=6.82D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 11 RMS=1.79D-08 Max=1.57D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.97D-09 Max=3.20D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236508 0.000221997 -0.000118340 2 6 0.000000392 0.000103744 -0.000003938 3 6 0.000339967 0.000161552 -0.000201017 4 6 -0.000073673 0.000265272 -0.000226316 5 1 0.000050333 0.000024702 -0.000019087 6 1 -0.000009889 0.000002519 0.000003161 7 6 0.000044019 0.000245667 -0.000215007 8 6 -0.000002802 0.000255349 0.000051779 9 6 -0.000391167 -0.000203472 0.000479844 10 6 -0.000429732 -0.000230240 0.000435147 11 8 0.000421935 -0.000265908 0.000183477 12 16 0.000550772 -0.000041846 0.000693395 13 8 -0.000204387 -0.000622404 -0.001006872 14 1 -0.000045569 0.000040686 -0.000028806 15 1 -0.000013691 0.000042381 -0.000027418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006872 RMS 0.000297746 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 = 0.000000082 at pt 23 Maximum DWI gradient std dev = 0.037679911 at pt 73 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 = 0.31192 NET REACTION COORDINATE UP TO THIS POINT = 5.29971 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609218 -1.216946 1.460043 2 6 0 0.241812 -0.000969 1.293614 3 6 0 -1.018258 -0.815465 -0.886570 4 6 0 -1.278345 -1.622095 0.369055 5 1 0 -1.544834 -1.181854 -1.790398 6 1 0 0.761390 0.317113 2.213752 7 6 0 -1.252021 0.666581 -0.588933 8 6 0 -0.565059 1.099429 0.643916 9 6 0 -1.951488 1.420623 -1.405336 10 6 0 -0.601208 2.311175 1.159201 11 8 0 0.374353 -0.987811 -1.208976 12 16 0 1.492105 -0.442015 -0.045625 13 8 0 2.133227 0.806020 -0.433725 14 1 0 -0.652465 -1.694955 2.431272 15 1 0 -1.946407 -2.469079 0.314304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493502 0.000000 3 C 2.415594 2.646579 0.000000 4 C 1.342435 2.407018 1.514890 0.000000 5 H 3.382598 3.754693 1.108344 2.219924 0.000000 6 H 2.190886 1.103537 3.749917 3.365109 4.857858 7 C 2.856425 2.494221 1.529605 2.481223 2.223953 8 C 2.456340 1.511298 2.492909 2.826839 3.477081 9 C 4.119327 3.757102 2.477928 3.586045 2.662053 10 C 3.540933 2.464703 3.759652 4.068594 4.668170 11 O 2.853696 2.693396 1.439796 2.371478 2.014691 12 S 2.698724 1.884493 2.673682 3.039727 3.579747 13 O 3.898686 2.685588 3.572973 4.263686 4.395491 14 H 1.083351 2.227911 3.451867 2.156334 4.345353 15 H 2.160702 3.440773 2.244549 1.080133 2.499595 6 7 8 9 10 6 H 0.000000 7 C 3.468572 0.000000 8 C 2.199061 1.476208 0.000000 9 C 4.655667 1.313145 2.494952 0.000000 10 C 2.635344 2.486808 1.317252 3.032026 0.000000 11 O 3.683435 2.401365 2.944872 3.353900 4.176516 12 S 2.492991 3.009052 2.661473 4.144462 3.662461 13 O 3.021605 3.391671 2.920298 4.243426 3.504289 14 H 2.468749 3.880458 3.318262 5.110171 4.203554 15 H 4.324690 3.336221 3.840705 4.252878 5.037285 11 12 13 14 15 11 O 0.000000 12 S 1.703129 0.000000 13 O 2.629160 1.455765 0.000000 14 H 3.847833 3.507714 4.714145 0.000000 15 H 3.146500 4.007730 5.284812 2.599059 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4413878 1.2233973 1.0701698 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1524277037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000085 0.000315 -0.000171 Rot= 1.000000 -0.000014 0.000104 0.000056 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.258300184666 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0083 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.32D-02 Max=9.51D-02 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.32D-03 Max=4.22D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.05D-03 Max=8.35D-03 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.40D-04 Max=1.52D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=6.87D-05 Max=5.88D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.65D-05 Max=1.11D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.22D-06 Max=2.76D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.24D-06 Max=9.35D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.59D-07 Max=2.79D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 32 RMS=8.00D-08 Max=6.81D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.51D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=3.20D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022772 0.000056197 -0.000020310 2 6 0.000005221 0.000045354 -0.000020947 3 6 0.000062149 0.000040550 -0.000020075 4 6 -0.000002494 0.000066203 -0.000039359 5 1 0.000015503 0.000007647 0.000004661 6 1 0.000000452 0.000002752 -0.000004665 7 6 -0.000069295 0.000133225 -0.000128555 8 6 -0.000031914 0.000214572 0.000074331 9 6 0.000022934 -0.000110897 0.000182777 10 6 -0.000187744 -0.000234691 0.000047226 11 8 0.000049260 -0.000050600 0.000043789 12 16 0.000183781 0.000140909 0.000054398 13 8 -0.000022245 -0.000341235 -0.000152870 14 1 -0.000004686 0.000015691 -0.000015700 15 1 0.000001851 0.000014323 -0.000004703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341235 RMS 0.000100422 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 = 0.000000061 at pt 13 Maximum DWI gradient std dev = 0.105940118 at pt 150 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 = 0.30857 NET REACTION COORDINATE UP TO THIS POINT = 5.60828 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001182 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576876 -1.238125 1.498064 2 6 0 -0.009839 0.018275 1.511442 3 6 0 -1.365162 -0.840165 -0.743097 4 6 0 -1.291089 -1.679598 0.353668 5 1 0 -1.700748 -1.203399 -1.715606 6 1 0 0.634662 0.341646 2.327718 7 6 0 -1.290176 0.631412 -0.565246 8 6 0 -0.592438 1.084756 0.661107 9 6 0 -1.829515 1.448579 -1.451044 10 6 0 -0.523969 2.343865 1.056863 11 8 0 0.552081 -0.983442 -1.174864 12 16 0 1.512805 -0.409758 -0.236650 13 8 0 2.228379 0.823191 -0.295823 14 1 0 -0.375457 -1.949177 2.300238 15 1 0 -1.626404 -2.709856 0.291196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378496 0.000000 3 C 2.408852 2.767086 0.000000 4 C 1.419380 2.421738 1.383123 0.000000 5 H 3.404698 3.842590 1.091023 2.162517 0.000000 6 H 2.156810 1.089154 3.850439 3.419183 4.918310 7 C 2.874233 2.515519 1.484180 2.487000 2.204184 8 C 2.469112 1.483197 2.504838 2.867801 3.480340 9 C 4.181474 3.759431 2.440320 3.651353 2.668250 10 C 3.609448 2.424736 3.753066 4.155865 4.653437 11 O 2.912722 2.921546 1.970474 2.493655 2.327234 12 S 2.839399 2.357431 2.953715 3.134133 3.625479 13 O 3.916186 2.987259 3.985015 4.367201 4.643370 14 H 1.090710 2.150986 3.386933 2.167992 4.294134 15 H 2.173483 3.397790 2.152616 1.085252 2.510418 6 7 8 9 10 6 H 0.000000 7 C 3.486862 0.000000 8 C 2.198995 1.481992 0.000000 9 C 4.645053 1.320336 2.474654 0.000000 10 C 2.639391 2.480082 1.321615 2.965735 0.000000 11 O 3.745765 2.524539 2.993018 3.415113 4.148428 12 S 2.812778 3.008108 2.733420 4.012390 3.661156 13 O 3.107215 3.534063 2.990174 4.265226 3.423102 14 H 2.503790 3.963225 3.455225 5.266037 4.471941 15 H 4.309467 3.465634 3.950316 4.513229 5.228930 11 12 13 14 15 11 O 0.000000 12 S 1.460257 0.000000 13 O 2.616603 1.426783 0.000000 14 H 3.724151 3.517264 4.604945 0.000000 15 H 3.142552 3.927302 5.261783 2.485910 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3900994 1.1815192 1.0250658 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.5549359143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= 0.003252 -0.005243 0.000422 Rot= 0.999997 -0.001218 -0.000700 -0.002035 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300817155757 A.U. after 21 cycles NFock= 20 Conv=0.76D-08 -V/T= 1.0097 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.51D-02 Max=1.30D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.88D-03 Max=8.23D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.38D-03 Max=1.27D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=3.72D-04 Max=4.98D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=1.07D-04 Max=8.35D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=3.71D-05 Max=2.96D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=1.09D-05 Max=1.21D-04 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=2.67D-06 Max=3.43D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=7.60D-07 Max=6.16D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 43 RMS=1.68D-07 Max=1.66D-06 NDo= 48 LinEq1: Iter= 10 NonCon= 30 RMS=2.78D-08 Max=2.29D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=4.68D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065365 -0.000141441 0.000373772 2 6 -0.002640705 0.000873020 0.002501877 3 6 -0.004869052 0.000471064 0.001170725 4 6 -0.000534538 -0.000155916 -0.000094818 5 1 -0.000406327 0.000045678 0.000098286 6 1 -0.000158692 0.000046406 0.000138782 7 6 -0.000409202 -0.000117236 0.000346767 8 6 -0.000074971 -0.000107495 0.000260191 9 6 0.000408740 -0.000187106 -0.000079593 10 6 0.000174741 0.000029577 -0.000298716 11 8 0.004781701 -0.000810083 -0.001811688 12 16 0.002751623 0.000182251 -0.002643857 13 8 0.000576668 -0.000080860 0.000241771 14 1 0.000134592 -0.000043590 -0.000168151 15 1 0.000200059 -0.000004270 -0.000035348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004869052 RMS 0.001354841 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 = 0.000008181 at pt 17 Maximum DWI gradient std dev = 0.039903129 at pt 21 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 = 0.31241 NET REACTION COORDINATE UP TO THIS POINT = 0.31241 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575305 -1.236497 1.500714 2 6 0 -0.025691 0.020909 1.525456 3 6 0 -1.392537 -0.839147 -0.734423 4 6 0 -1.294521 -1.679167 0.350616 5 1 0 -1.723835 -1.200078 -1.708759 6 1 0 0.625128 0.344680 2.336700 7 6 0 -1.292417 0.630796 -0.562954 8 6 0 -0.593311 1.084227 0.662577 9 6 0 -1.827233 1.447865 -1.451842 10 6 0 -0.522878 2.344443 1.055108 11 8 0 0.573262 -0.986142 -1.181545 12 16 0 1.518074 -0.409868 -0.242843 13 8 0 2.230980 0.823106 -0.294789 14 1 0 -0.365405 -1.955773 2.293093 15 1 0 -1.614667 -2.714667 0.288872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372501 0.000000 3 C 2.412798 2.777592 0.000000 4 C 1.426869 2.424962 1.375700 0.000000 5 H 3.408983 3.851578 1.090578 2.157513 0.000000 6 H 2.154074 1.089270 3.860598 3.424258 4.926423 7 C 2.873980 2.517541 1.483294 2.484059 2.202520 8 C 2.467501 1.482362 2.507935 2.867990 3.481288 9 C 4.182190 3.761125 2.435996 3.648420 2.662386 10 C 3.608940 2.422237 3.754195 4.157065 4.652407 11 O 2.928549 2.949704 2.021358 2.513248 2.366511 12 S 2.847024 2.386559 2.982883 3.142294 3.644629 13 O 3.916763 3.008218 4.010766 4.371165 4.661883 14 H 1.090541 2.147544 3.386400 2.170941 4.293160 15 H 2.175734 3.396669 2.148033 1.085617 2.509268 6 7 8 9 10 6 H 0.000000 7 C 3.488099 0.000000 8 C 2.198684 1.481983 0.000000 9 C 4.645873 1.320512 2.474987 0.000000 10 C 2.638076 2.479294 1.321812 2.964792 0.000000 11 O 3.761892 2.545172 3.008007 3.429260 4.158958 12 S 2.832092 3.014020 2.740448 4.012971 3.665569 13 O 3.119678 3.538816 2.993552 4.265933 3.423510 14 H 2.505023 3.963167 3.457184 5.267469 4.477640 15 H 4.309279 3.467215 3.951508 4.516851 5.231990 11 12 13 14 15 11 O 0.000000 12 S 1.451180 0.000000 13 O 2.609166 1.425188 0.000000 14 H 3.727518 3.516858 4.600056 0.000000 15 H 3.152294 3.925415 5.257899 2.480620 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3874247 1.1739262 1.0205702 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.1665653509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000125 -0.000052 0.000070 Rot= 1.000000 -0.000038 -0.000048 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.299823367567 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0097 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.51D-02 Max=1.36D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.92D-03 Max=8.57D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.27D-03 Max=1.28D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=3.38D-04 Max=4.38D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=1.02D-04 Max=8.66D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=3.46D-05 Max=2.82D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=1.01D-05 Max=1.07D-04 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=2.35D-06 Max=2.77D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=6.39D-07 Max=5.11D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 42 RMS=1.44D-07 Max=1.35D-06 NDo= 48 LinEq1: Iter= 10 NonCon= 30 RMS=2.44D-08 Max=2.09D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=4.14D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157813 0.000008487 0.000555106 2 6 -0.004318022 0.001057548 0.003887675 3 6 -0.007499083 0.000586262 0.002150524 4 6 -0.000836617 -0.000080810 -0.000299883 5 1 -0.000658949 0.000076823 0.000159918 6 1 -0.000275062 0.000083173 0.000247210 7 6 -0.000785295 -0.000160859 0.000668231 8 6 -0.000322503 -0.000144390 0.000504728 9 6 0.000705645 -0.000247578 -0.000202772 10 6 0.000333420 0.000139395 -0.000533218 11 8 0.007651006 -0.001291416 -0.002873821 12 16 0.004339099 0.000137089 -0.004441438 13 8 0.001021177 -0.000006204 0.000433891 14 1 0.000213257 -0.000107791 -0.000203832 15 1 0.000274115 -0.000049729 -0.000052318 ------------------------------------------------------------------- Cartesian Forces: Max 0.007651006 RMS 0.002153823 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 = 0.000006236 at pt 14 Maximum DWI gradient std dev = 0.024970663 at pt 25 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 = 0.31240 NET REACTION COORDINATE UP TO THIS POINT = 0.62481 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574182 -1.235500 1.503119 2 6 0 -0.041594 0.023739 1.539248 3 6 0 -1.419148 -0.837731 -0.725859 4 6 0 -1.297792 -1.678960 0.348392 5 1 0 -1.750761 -1.196344 -1.700630 6 1 0 0.612998 0.348115 2.347358 7 6 0 -1.295378 0.630271 -0.560225 8 6 0 -0.594922 1.083751 0.664506 9 6 0 -1.824638 1.447164 -1.452806 10 6 0 -0.521559 2.345197 1.053095 11 8 0 0.594006 -0.989566 -1.189196 12 16 0 1.523849 -0.409859 -0.249044 13 8 0 2.233925 0.823338 -0.293553 14 1 0 -0.356202 -1.961879 2.286588 15 1 0 -1.604349 -2.718941 0.286730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367713 0.000000 3 C 2.416719 2.787561 0.000000 4 C 1.433061 2.428036 1.369820 0.000000 5 H 3.413193 3.860916 1.090298 2.153274 0.000000 6 H 2.151737 1.089381 3.870466 3.428704 4.935475 7 C 2.873781 2.519453 1.482492 2.481559 2.201004 8 C 2.466299 1.481543 2.510887 2.868191 3.482623 9 C 4.183040 3.762682 2.431794 3.646167 2.656127 10 C 3.609250 2.419892 3.755180 4.158483 4.651500 11 O 2.945116 2.979124 2.071358 2.533444 2.408787 12 S 2.855432 2.415907 3.011920 3.151064 3.667252 13 O 3.918202 3.029274 4.036210 4.375685 4.683664 14 H 1.090396 2.144802 3.386503 2.173302 4.292872 15 H 2.177485 3.396071 2.144431 1.085974 2.507855 6 7 8 9 10 6 H 0.000000 7 C 3.489348 0.000000 8 C 2.198232 1.481975 0.000000 9 C 4.646636 1.320656 2.475334 0.000000 10 C 2.636413 2.478421 1.321980 2.963784 0.000000 11 O 3.781132 2.566953 3.024632 3.443397 4.170491 12 S 2.854028 3.021051 2.748569 4.013720 3.670094 13 O 3.134908 3.544626 2.998011 4.266728 3.423771 14 H 2.505816 3.963034 3.458901 5.268866 4.483274 15 H 4.309251 3.468431 3.952482 4.520060 5.235001 11 12 13 14 15 11 O 0.000000 12 S 1.443799 0.000000 13 O 2.603485 1.423715 0.000000 14 H 3.732206 3.517498 4.596011 0.000000 15 H 3.162571 3.924861 5.255170 2.475974 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3844300 1.1660059 1.0157275 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.7509452717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000221 -0.000032 0.000112 Rot= 1.000000 -0.000033 -0.000048 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.298501684949 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 1.0096 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.52D-02 Max=1.41D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.95D-03 Max=8.85D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.27D-03 Max=1.25D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=3.04D-04 Max=3.75D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=9.60D-05 Max=8.57D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=3.17D-05 Max=2.55D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=9.11D-06 Max=8.80D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=2.10D-06 Max=2.09D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=5.26D-07 Max=4.14D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 43 RMS=1.21D-07 Max=1.02D-06 NDo= 48 LinEq1: Iter= 10 NonCon= 29 RMS=2.15D-08 Max=1.87D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.91D-09 Max=4.06D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114242 -0.000051766 0.000616454 2 6 -0.005168876 0.001161977 0.004490403 3 6 -0.008572327 0.000715831 0.002636267 4 6 -0.000960050 -0.000094892 -0.000239817 5 1 -0.000860315 0.000106226 0.000233628 6 1 -0.000395660 0.000109074 0.000337062 7 6 -0.001182866 -0.000151215 0.000964062 8 6 -0.000685391 -0.000141419 0.000763683 9 6 0.000947885 -0.000270746 -0.000319677 10 6 0.000486511 0.000252226 -0.000724362 11 8 0.008892986 -0.001797450 -0.003771744 12 16 0.005500996 0.000187332 -0.005335700 13 8 0.001380965 0.000162796 0.000607551 14 1 0.000229681 -0.000126914 -0.000201767 15 1 0.000272218 -0.000061059 -0.000056042 ------------------------------------------------------------------- Cartesian Forces: Max 0.008892986 RMS 0.002559404 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 = 0.000004426 at pt 45 Maximum DWI gradient std dev = 0.014001532 at pt 24 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 = 0.31243 NET REACTION COORDINATE UP TO THIS POINT = 0.93724 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573497 -1.235092 1.505308 2 6 0 -0.057533 0.026639 1.552676 3 6 0 -1.444731 -0.835983 -0.717310 4 6 0 -1.300903 -1.678965 0.346955 5 1 0 -1.781295 -1.192169 -1.691084 6 1 0 0.598112 0.351931 2.359682 7 6 0 -1.299183 0.629867 -0.556979 8 6 0 -0.597478 1.083357 0.666992 9 6 0 -1.821659 1.446489 -1.453986 10 6 0 -0.519945 2.346181 1.050783 11 8 0 0.614257 -0.993691 -1.197800 12 16 0 1.530120 -0.409754 -0.255299 13 8 0 2.237242 0.823907 -0.292080 14 1 0 -0.348035 -1.967412 2.280904 15 1 0 -1.595756 -2.722631 0.284859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363975 0.000000 3 C 2.420406 2.796653 0.000000 4 C 1.438028 2.430806 1.365271 0.000000 5 H 3.417242 3.870249 1.090129 2.149733 0.000000 6 H 2.149713 1.089470 3.879720 3.432472 4.945152 7 C 2.873625 2.521155 1.481758 2.479477 2.199645 8 C 2.465473 1.480753 2.513562 2.868389 3.484245 9 C 4.184042 3.764057 2.427847 3.644590 2.649596 10 C 3.610399 2.417849 3.756002 4.160177 4.650673 11 O 2.962402 3.009567 2.120183 2.554155 2.453852 12 S 2.864633 2.445374 3.040537 3.160427 3.693118 13 O 3.920501 3.050369 4.061155 4.380777 4.708547 14 H 1.090263 2.142650 3.387057 2.175159 4.293241 15 H 2.178825 3.395876 2.141633 1.086292 2.506210 6 7 8 9 10 6 H 0.000000 7 C 3.490543 0.000000 8 C 2.197640 1.481941 0.000000 9 C 4.647301 1.320785 2.475688 0.000000 10 C 2.634445 2.477468 1.322131 2.962731 0.000000 11 O 3.803503 2.589951 3.043006 3.457427 4.182976 12 S 2.878702 3.029320 2.758020 4.014587 3.674751 13 O 3.152990 3.551637 3.003793 4.267588 3.423840 14 H 2.506143 3.962842 3.460365 5.270264 4.488857 15 H 4.309394 3.469277 3.953243 4.522850 5.238021 11 12 13 14 15 11 O 0.000000 12 S 1.438088 0.000000 13 O 2.599629 1.422425 0.000000 14 H 3.738384 3.519388 4.592969 0.000000 15 H 3.173589 3.925847 5.253823 2.472115 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3811312 1.1578012 1.0105481 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.3098899348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000321 -0.000011 0.000158 Rot= 1.000000 -0.000027 -0.000047 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.297034918989 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0096 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.52D-02 Max=1.46D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.97D-03 Max=9.09D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.26D-03 Max=1.22D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.73D-04 Max=3.33D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=9.07D-05 Max=8.29D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.93D-05 Max=2.22D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=8.24D-06 Max=6.78D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.88D-06 Max=1.49D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=4.27D-07 Max=3.29D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 43 RMS=9.98D-08 Max=6.84D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 27 RMS=2.10D-08 Max=1.80D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.77D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030730 -0.000140461 0.000608113 2 6 -0.005477722 0.001139117 0.004579447 3 6 -0.008648431 0.000781306 0.002853621 4 6 -0.000982506 -0.000114950 -0.000112622 5 1 -0.000982218 0.000128371 0.000298671 6 1 -0.000489431 0.000123019 0.000396461 7 6 -0.001529847 -0.000108025 0.001189455 8 6 -0.001062643 -0.000109750 0.000995415 9 6 0.001130224 -0.000269624 -0.000413886 10 6 0.000616510 0.000349416 -0.000865656 11 8 0.009191896 -0.002143665 -0.004302335 12 16 0.006144715 0.000230032 -0.005744390 13 8 0.001612880 0.000319977 0.000746853 14 1 0.000214141 -0.000125157 -0.000178358 15 1 0.000231702 -0.000059604 -0.000050788 ------------------------------------------------------------------- Cartesian Forces: Max 0.009191896 RMS 0.002704641 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 = 0.000002898 at pt 45 Maximum DWI gradient std dev = 0.009591968 at pt 47 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 = 0.31245 NET REACTION COORDINATE UP TO THIS POINT = 1.24969 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573197 -1.235145 1.507318 2 6 0 -0.073473 0.029485 1.565648 3 6 0 -1.469166 -0.834006 -0.708695 4 6 0 -1.303891 -1.679138 0.346173 5 1 0 -1.814611 -1.187607 -1.680199 6 1 0 0.580811 0.356017 2.373355 7 6 0 -1.303814 0.629601 -0.553241 8 6 0 -0.601013 1.083065 0.670039 9 6 0 -1.818292 1.445843 -1.455377 10 6 0 -0.518028 2.347393 1.048181 11 8 0 0.634082 -0.998362 -1.207118 12 16 0 1.536789 -0.409582 -0.261677 13 8 0 2.240864 0.824749 -0.290368 14 1 0 -0.340900 -1.972389 2.276034 15 1 0 -1.588889 -2.725782 0.283311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361034 0.000000 3 C 2.423713 2.804676 0.000000 4 C 1.441978 2.433195 1.361732 0.000000 5 H 3.421057 3.879226 1.090039 2.146770 0.000000 6 H 2.147918 1.089543 3.888135 3.435611 4.955010 7 C 2.873497 2.522611 1.481099 2.477746 2.198453 8 C 2.464935 1.480014 2.515901 2.868570 3.486028 9 C 4.185154 3.765243 2.424280 3.643584 2.643032 10 C 3.612260 2.416216 3.756671 4.162133 4.649883 11 O 2.980226 3.040614 2.167738 2.575249 2.501144 12 S 2.874532 2.474841 3.068505 3.170286 3.721480 13 O 3.923490 3.071383 4.085436 4.386333 4.735830 14 H 1.090144 2.140949 3.387847 2.176627 4.294122 15 H 2.179868 3.395934 2.139446 1.086572 2.504456 6 7 8 9 10 6 H 0.000000 7 C 3.491651 0.000000 8 C 2.196950 1.481882 0.000000 9 C 4.647861 1.320904 2.476040 0.000000 10 C 2.632321 2.476453 1.322272 2.961635 0.000000 11 O 3.828442 2.614051 3.062926 3.471298 4.196166 12 S 2.905758 3.038739 2.768805 4.015481 3.679526 13 O 3.173469 3.559765 3.010876 4.268460 3.423689 14 H 2.506092 3.962619 3.461600 5.271662 4.494387 15 H 4.309683 3.469825 3.953830 4.525275 5.241075 11 12 13 14 15 11 O 0.000000 12 S 1.433667 0.000000 13 O 2.597290 1.421308 0.000000 14 H 3.745886 3.522506 4.590849 0.000000 15 H 3.185429 3.928315 5.253797 2.469012 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3776251 1.1494087 1.0050969 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 311.8510628064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000409 0.000007 0.000200 Rot= 1.000000 -0.000021 -0.000045 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.295537842280 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0095 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.52D-02 Max=1.50D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.00D-03 Max=9.28D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.26D-03 Max=1.19D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.47D-04 Max=2.97D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.66D-05 Max=7.95D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.73D-05 Max=1.93D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=7.49D-06 Max=5.61D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-06 Max=1.25D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.72D-07 Max=2.66D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 43 RMS=1.00D-07 Max=6.44D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 27 RMS=2.06D-08 Max=1.69D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.55D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060003 -0.000216528 0.000570569 2 6 -0.005449509 0.001044543 0.004377796 3 6 -0.008191994 0.000793256 0.002901590 4 6 -0.000957758 -0.000132682 0.000022033 5 1 -0.001027905 0.000142862 0.000349349 6 1 -0.000549080 0.000126098 0.000423480 7 6 -0.001793291 -0.000052121 0.001337426 8 6 -0.001393477 -0.000062026 0.001178588 9 6 0.001255433 -0.000257731 -0.000478357 10 6 0.000714534 0.000419616 -0.000957417 11 8 0.008974368 -0.002321006 -0.004518350 12 16 0.006389490 0.000253635 -0.005866078 13 8 0.001724907 0.000428331 0.000848512 14 1 0.000185319 -0.000113513 -0.000148231 15 1 0.000178965 -0.000052734 -0.000040909 ------------------------------------------------------------------- Cartesian Forces: Max 0.008974368 RMS 0.002693867 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= -0.0003419003 Current lowest Hessian eigenvalue = 0.0000706607 Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001772 at pt 45 Maximum DWI gradient std dev = 0.007234271 at pt 47 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 = 0.31247 NET REACTION COORDINATE UP TO THIS POINT = 1.56216 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573240 -1.235542 1.509196 2 6 0 -0.089377 0.032203 1.578116 3 6 0 -1.492450 -0.831883 -0.699970 4 6 0 -1.306810 -1.679443 0.345939 5 1 0 -1.849777 -1.182741 -1.668124 6 1 0 0.561566 0.360249 2.387990 7 6 0 -1.309216 0.629478 -0.549059 8 6 0 -0.605503 1.082888 0.673624 9 6 0 -1.814549 1.445223 -1.456957 10 6 0 -0.515824 2.348809 1.045315 11 8 0 0.653563 -1.003430 -1.216949 12 16 0 1.543770 -0.409368 -0.268223 13 8 0 2.244716 0.825788 -0.288422 14 1 0 -0.334713 -1.976856 2.271916 15 1 0 -1.583617 -2.728476 0.282111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358695 0.000000 3 C 2.426582 2.811571 0.000000 4 C 1.445109 2.435187 1.358951 0.000000 5 H 3.424572 3.887566 1.090002 2.144289 0.000000 6 H 2.146303 1.089604 3.895594 3.438190 4.964619 7 C 2.873391 2.523811 1.480515 2.476317 2.197418 8 C 2.464618 1.479335 2.517892 2.868743 3.487846 9 C 4.186337 3.766233 2.421154 3.643044 2.636669 10 C 3.614700 2.415036 3.757209 4.164325 4.649088 11 O 2.998465 3.071952 2.214062 2.596667 2.549985 12 S 2.885050 2.504220 3.095732 3.180581 3.751531 13 O 3.927008 3.092205 4.108972 4.392259 4.764729 14 H 1.090038 2.139594 3.388720 2.177801 4.295341 15 H 2.180699 3.396134 2.137723 1.086814 2.502709 6 7 8 9 10 6 H 0.000000 7 C 3.492644 0.000000 8 C 2.196203 1.481805 0.000000 9 C 4.648301 1.321015 2.476379 0.000000 10 C 2.630193 2.475399 1.322404 2.960493 0.000000 11 O 3.855343 2.639123 3.084192 3.484980 4.209847 12 S 2.934706 3.049196 2.780877 4.016329 3.684406 13 O 3.195763 3.568880 3.019169 4.269286 3.423307 14 H 2.505763 3.962390 3.462643 5.273048 4.499859 15 H 4.310076 3.470158 3.954299 4.527411 5.244186 11 12 13 14 15 11 O 0.000000 12 S 1.430195 0.000000 13 O 2.596145 1.420333 0.000000 14 H 3.754522 3.526758 4.589510 0.000000 15 H 3.198115 3.932134 5.254944 2.466580 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3739962 1.1409035 0.9994310 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 311.3809382588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000478 0.000022 0.000235 Rot= 1.000000 -0.000015 -0.000043 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.294077121153 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0095 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.53D-02 Max=1.54D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.02D-03 Max=9.44D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.25D-03 Max=1.15D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.38D-04 Max=2.63D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.35D-05 Max=7.62D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.54D-05 Max=1.80D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=6.90D-06 Max=5.44D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.54D-06 Max=1.14D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.89D-07 Max=2.66D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 43 RMS=9.85D-08 Max=6.22D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 27 RMS=2.03D-08 Max=1.57D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.44D-09 Max=3.44D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143138 -0.000262387 0.000527158 2 6 -0.005225226 0.000919287 0.004034263 3 6 -0.007503207 0.000766652 0.002846868 4 6 -0.000919763 -0.000142832 0.000137332 5 1 -0.001013045 0.000149781 0.000382705 6 1 -0.000575507 0.000121051 0.000423349 7 6 -0.001965096 0.000003324 0.001412964 8 6 -0.001645233 -0.000007366 0.001303248 9 6 0.001328496 -0.000244266 -0.000510721 10 6 0.000775593 0.000458023 -0.001002442 11 8 0.008504161 -0.002358288 -0.004508249 12 16 0.006359222 0.000256311 -0.005811331 13 8 0.001739743 0.000483844 0.000913595 14 1 0.000154265 -0.000098479 -0.000119054 15 1 0.000128733 -0.000044655 -0.000029685 ------------------------------------------------------------------- Cartesian Forces: Max 0.008504161 RMS 0.002595713 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 = 0.000001022 at pt 34 Maximum DWI gradient std dev = 0.005689594 at pt 47 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 = 0.31248 NET REACTION COORDINATE UP TO THIS POINT = 1.87464 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573601 -1.236179 1.510990 2 6 0 -0.105207 0.034762 1.590068 3 6 0 -1.514663 -0.829674 -0.691115 4 6 0 -1.309729 -1.679845 0.346166 5 1 0 -1.885913 -1.177663 -1.655051 6 1 0 0.540886 0.364515 2.403195 7 6 0 -1.315309 0.629491 -0.544496 8 6 0 -0.610877 1.082840 0.677692 9 6 0 -1.810458 1.444617 -1.458689 10 6 0 -0.513369 2.350391 1.042230 11 8 0 0.672794 -1.008766 -1.227150 12 16 0 1.551002 -0.409134 -0.274958 13 8 0 2.248722 0.826962 -0.286257 14 1 0 -0.329354 -1.980864 2.268457 15 1 0 -1.579732 -2.730799 0.281262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356811 0.000000 3 C 2.429014 2.817377 0.000000 4 C 1.447597 2.436809 1.356739 0.000000 5 H 3.427739 3.895084 1.089997 2.142205 0.000000 6 H 2.144839 1.089656 3.902067 3.440284 4.973633 7 C 2.873304 2.524760 1.480001 2.475145 2.196526 8 C 2.464472 1.478716 2.519559 2.868925 3.489596 9 C 4.187537 3.767027 2.418484 3.642869 2.630704 10 C 3.617575 2.414303 3.757644 4.166713 4.648264 11 O 3.017055 3.103378 2.259286 2.618409 2.599731 12 S 2.896127 2.533455 3.122233 3.191282 3.782548 13 O 3.930922 3.112742 4.131757 4.398478 4.794509 14 H 1.089941 2.138505 3.389582 2.178750 4.296734 15 H 2.181380 3.396398 2.136358 1.087023 2.501057 6 7 8 9 10 6 H 0.000000 7 C 3.493502 0.000000 8 C 2.195429 1.481720 0.000000 9 C 4.648611 1.321117 2.476691 0.000000 10 C 2.628190 2.474329 1.322528 2.959300 0.000000 11 O 3.883646 2.665043 3.106614 3.498462 4.223861 12 S 2.965025 3.060576 2.794145 4.017091 3.689388 13 O 3.219272 3.578826 3.028527 4.270015 3.422698 14 H 2.505250 3.962168 3.463535 5.274392 4.505249 15 H 4.310521 3.470352 3.954703 4.529322 5.247351 11 12 13 14 15 11 O 0.000000 12 S 1.427402 0.000000 13 O 2.595905 1.419462 0.000000 14 H 3.764113 3.532002 4.588783 0.000000 15 H 3.211631 3.937131 5.257071 2.464709 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3703158 1.1323354 0.9935969 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.9044978431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000529 0.000033 0.000263 Rot= 1.000000 -0.000010 -0.000040 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.292689083489 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0095 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.53D-02 Max=1.57D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.04D-03 Max=9.58D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.25D-03 Max=1.11D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.37D-04 Max=2.32D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.15D-05 Max=7.38D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.38D-05 Max=1.64D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=6.42D-06 Max=5.27D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.42D-06 Max=1.08D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.95D-07 Max=2.58D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 43 RMS=9.56D-08 Max=6.01D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 25 RMS=2.01D-08 Max=1.53D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-09 Max=3.39D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215707 -0.000276582 0.000487602 2 6 -0.004893858 0.000790727 0.003637713 3 6 -0.006751285 0.000717144 0.002730561 4 6 -0.000885397 -0.000142938 0.000228437 5 1 -0.000957479 0.000149946 0.000398717 6 1 -0.000574587 0.000110988 0.000404067 7 6 -0.002052466 0.000050766 0.001427976 8 6 -0.001807884 0.000047084 0.001368985 9 6 0.001355187 -0.000234011 -0.000512915 10 6 0.000798679 0.000465245 -0.001005370 11 8 0.007929380 -0.002297080 -0.004359322 12 16 0.006158432 0.000240505 -0.005639710 13 8 0.001684277 0.000498183 0.000946160 14 1 0.000125873 -0.000083045 -0.000093994 15 1 0.000086835 -0.000036932 -0.000018906 ------------------------------------------------------------------- Cartesian Forces: Max 0.007929380 RMS 0.002452051 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 = 0.000000548 at pt 34 Maximum DWI gradient std dev = 0.004831954 at pt 71 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 = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 2.18714 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574270 -1.236956 1.512743 2 6 0 -0.120924 0.037161 1.601514 3 6 0 -1.535927 -0.827425 -0.682131 4 6 0 -1.312719 -1.680304 0.346797 5 1 0 -1.922302 -1.172470 -1.641181 6 1 0 0.519248 0.368726 2.418636 7 6 0 -1.322002 0.629626 -0.539619 8 6 0 -0.617029 1.082928 0.682172 9 6 0 -1.806065 1.444007 -1.460524 10 6 0 -0.510721 2.352087 1.038987 11 8 0 0.691867 -1.014270 -1.237633 12 16 0 1.558444 -0.408900 -0.281883 13 8 0 2.252811 0.828219 -0.283891 14 1 0 -0.324701 -1.984458 2.265558 15 1 0 -1.577022 -2.732820 0.280761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355277 0.000000 3 C 2.431043 2.822194 0.000000 4 C 1.449583 2.438108 1.354961 0.000000 5 H 3.430537 3.901697 1.090008 2.140454 0.000000 6 H 2.143512 1.089700 3.907593 3.441968 4.981824 7 C 2.873225 2.525481 1.479551 2.474186 2.195756 8 C 2.464454 1.478153 2.520942 2.869130 3.491207 9 C 4.188698 3.767624 2.416252 3.642954 2.625280 10 C 3.620734 2.413972 3.758003 4.169233 4.647403 11 O 3.035994 3.134787 2.303597 2.640527 2.649860 12 S 2.907719 2.562505 3.148094 3.202387 3.813964 13 O 3.935127 3.132913 4.153828 4.404935 4.824578 14 H 1.089851 2.137621 3.390379 2.179526 4.298170 15 H 2.181949 3.396675 2.135270 1.087202 2.499554 6 7 8 9 10 6 H 0.000000 7 C 3.494216 0.000000 8 C 2.194656 1.481636 0.000000 9 C 4.648784 1.321211 2.476960 0.000000 10 C 2.626402 2.473266 1.322642 2.958053 0.000000 11 O 3.912899 2.691707 3.130032 3.511761 4.238109 12 S 2.996237 3.072773 2.808493 4.017758 3.694481 13 O 3.243459 3.589446 3.038772 4.270613 3.421884 14 H 2.504628 3.961952 3.464307 5.275651 4.510510 15 H 4.310969 3.470461 3.955079 4.531050 5.250541 11 12 13 14 15 11 O 0.000000 12 S 1.425091 0.000000 13 O 2.596331 1.418665 0.000000 14 H 3.774523 3.538090 4.588509 0.000000 15 H 3.225956 3.943136 5.259986 2.463285 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3666418 1.1237314 0.9876292 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.4251815025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000562 0.000041 0.000285 Rot= 1.000000 -0.000006 -0.000038 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.291391791751 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0094 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.53D-02 Max=1.60D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.06D-03 Max=9.71D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.25D-03 Max=1.16D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.37D-04 Max=2.04D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.02D-05 Max=7.40D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.24D-05 Max=1.60D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=6.05D-06 Max=5.11D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.34D-06 Max=1.03D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.93D-07 Max=2.46D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 42 RMS=9.30D-08 Max=5.91D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 24 RMS=2.00D-08 Max=1.48D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.24D-09 Max=3.02D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279060 -0.000263865 0.000454923 2 6 -0.004509327 0.000673306 0.003236275 3 6 -0.006019777 0.000656610 0.002578280 4 6 -0.000861326 -0.000131945 0.000298419 5 1 -0.000879025 0.000144777 0.000399637 6 1 -0.000553609 0.000098566 0.000373236 7 6 -0.002069138 0.000087106 0.001396205 8 6 -0.001886160 0.000096125 0.001381622 9 6 0.001341365 -0.000228460 -0.000489649 10 6 0.000785931 0.000445736 -0.000972009 11 8 0.007330180 -0.002174256 -0.004137401 12 16 0.005862443 0.000208873 -0.005388376 13 8 0.001582318 0.000485656 0.000951527 14 1 0.000101343 -0.000068354 -0.000073534 15 1 0.000053842 -0.000029874 -0.000009156 ------------------------------------------------------------------- Cartesian Forces: Max 0.007330180 RMS 0.002287395 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 = 0.000000258 at pt 34 Maximum DWI gradient std dev = 0.004525720 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31251 NET REACTION COORDINATE UP TO THIS POINT = 2.49965 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575254 -1.237786 1.514495 2 6 0 -0.136483 0.039415 1.612473 3 6 0 -1.556372 -0.825165 -0.673030 4 6 0 -1.315859 -1.680776 0.347797 5 1 0 -1.958423 -1.167245 -1.626704 6 1 0 0.497067 0.372822 2.434045 7 6 0 -1.329204 0.629863 -0.534497 8 6 0 -0.623839 1.083150 0.686983 9 6 0 -1.801432 1.443373 -1.462408 10 6 0 -0.507956 2.353839 1.035660 11 8 0 0.710879 -1.019866 -1.248362 12 16 0 1.566076 -0.408689 -0.288986 13 8 0 2.256922 0.829526 -0.281344 14 1 0 -0.320672 -1.987661 2.263140 15 1 0 -1.575324 -2.734582 0.280614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354017 0.000000 3 C 2.432718 2.826147 0.000000 4 C 1.451179 2.439137 1.353516 0.000000 5 H 3.432967 3.907398 1.090026 2.138984 0.000000 6 H 2.142312 1.089737 3.912250 3.443312 4.989079 7 C 2.873138 2.526003 1.479156 2.473393 2.195092 8 C 2.464524 1.477644 2.522086 2.869359 3.492640 9 C 4.189759 3.768030 2.414422 3.643203 2.620489 10 C 3.624029 2.413973 3.758306 4.171808 4.646511 11 O 3.055324 3.166145 2.347199 2.663117 2.700007 12 S 2.919802 2.591342 3.173425 3.213915 3.845386 13 O 3.939549 3.152651 4.175241 4.411599 4.854505 14 H 1.089767 2.136897 3.391083 2.180164 4.299557 15 H 2.182430 3.396935 2.134402 1.087356 2.498233 6 7 8 9 10 6 H 0.000000 7 C 3.494792 0.000000 8 C 2.193905 1.481561 0.000000 9 C 4.648820 1.321294 2.477170 0.000000 10 C 2.624877 2.472233 1.322746 2.956750 0.000000 11 O 3.942767 2.719034 3.154315 3.524921 4.252552 12 S 3.027942 3.085695 2.823797 4.018354 3.699711 13 O 3.267875 3.600590 3.049716 4.271061 3.420904 14 H 2.503954 3.961734 3.464976 5.276775 4.515574 15 H 4.311384 3.470514 3.955444 4.532610 5.253703 11 12 13 14 15 11 O 0.000000 12 S 1.423131 0.000000 13 O 2.597234 1.417922 0.000000 14 H 3.785679 3.544900 4.588566 0.000000 15 H 3.241101 3.950015 5.263532 2.462204 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3630201 1.1150992 0.9815518 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 309.9451580571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000583 0.000047 0.000300 Rot= 1.000000 -0.000002 -0.000036 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.290192592936 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0094 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.53D-02 Max=1.63D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.09D-03 Max=9.83D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.19D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.36D-04 Max=1.81D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.94D-05 Max=7.45D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.11D-05 Max=1.63D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=5.75D-06 Max=4.96D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.32D-06 Max=9.99D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.87D-07 Max=2.60D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 42 RMS=9.06D-08 Max=5.87D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 24 RMS=1.98D-08 Max=1.43D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.12D-09 Max=3.05D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335484 -0.000231077 0.000429585 2 6 -0.004103716 0.000572728 0.002853468 3 6 -0.005343455 0.000593006 0.002406053 4 6 -0.000848990 -0.000110420 0.000352323 5 1 -0.000790928 0.000135926 0.000388855 6 1 -0.000519228 0.000085662 0.000336669 7 6 -0.002030087 0.000112137 0.001330420 8 6 -0.001892648 0.000136502 0.001350376 9 6 0.001292813 -0.000227031 -0.000447038 10 6 0.000741675 0.000406221 -0.000908801 11 8 0.006748282 -0.002017256 -0.003885346 12 16 0.005521128 0.000163966 -0.005084509 13 8 0.001452359 0.000457780 0.000935263 14 1 0.000080215 -0.000054770 -0.000056971 15 1 0.000028064 -0.000023374 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.006748282 RMS 0.002115883 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 = 0.000000085 at pt 33 Maximum DWI gradient std dev = 0.004579529 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31252 NET REACTION COORDINATE UP TO THIS POINT = 2.81217 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576574 -1.238588 1.516286 2 6 0 -0.151834 0.041548 1.622966 3 6 0 -1.576120 -0.822910 -0.663832 4 6 0 -1.319231 -1.681212 0.349149 5 1 0 -1.993923 -1.162058 -1.611786 6 1 0 0.474696 0.376767 2.449212 7 6 0 -1.336819 0.630182 -0.529196 8 6 0 -0.631178 1.083501 0.692036 9 6 0 -1.796635 1.442696 -1.464289 10 6 0 -0.505164 2.355592 1.032333 11 8 0 0.729928 -1.025501 -1.259334 12 16 0 1.573894 -0.408527 -0.296245 13 8 0 2.261003 0.830863 -0.278638 14 1 0 -0.317228 -1.990479 2.261150 15 1 0 -1.574539 -2.736099 0.280845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352972 0.000000 3 C 2.434090 2.829368 0.000000 4 C 1.452469 2.439945 1.352333 0.000000 5 H 3.435051 3.912235 1.090045 2.137755 0.000000 6 H 2.141236 1.089767 3.916135 3.444375 4.995374 7 C 2.873025 2.526358 1.478807 2.472720 2.194518 8 C 2.464644 1.477182 2.523034 2.869604 3.493881 9 C 4.190663 3.768253 2.412950 3.643525 2.616375 10 C 3.627319 2.414226 3.758564 4.174354 4.645603 11 O 3.075129 3.197461 2.390298 2.686304 2.749952 12 S 2.932368 2.619939 3.198347 3.225901 3.876568 13 O 3.944137 3.171892 4.196051 4.418451 4.883995 14 H 1.089689 2.136298 3.391687 2.180689 4.300840 15 H 2.182839 3.397161 2.133707 1.087489 2.497107 6 7 8 9 10 6 H 0.000000 7 C 3.495242 0.000000 8 C 2.193193 1.481498 0.000000 9 C 4.648724 1.321366 2.477307 0.000000 10 C 2.623626 2.471247 1.322836 2.955402 0.000000 11 O 3.973010 2.746968 3.179363 3.538011 4.267198 12 S 3.059814 3.099264 2.839929 4.018933 3.705126 13 O 3.292151 3.612115 3.061168 4.271362 3.419813 14 H 2.503271 3.961497 3.465550 5.277710 4.520358 15 H 4.311741 3.470522 3.955800 4.533998 5.256768 11 12 13 14 15 11 O 0.000000 12 S 1.421434 0.000000 13 O 2.598468 1.417221 0.000000 14 H 3.797568 3.552349 4.588874 0.000000 15 H 3.257125 3.957683 5.267600 2.461379 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3594868 1.1064328 0.9753795 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 309.4656398317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000594 0.000051 0.000311 Rot= 1.000000 0.000001 -0.000035 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.289092596394 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0093 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.53D-02 Max=1.66D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.11D-03 Max=9.94D-02 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.22D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.36D-04 Max=1.82D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.91D-05 Max=7.50D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.05D-05 Max=1.65D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=5.50D-06 Max=4.81D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.32D-06 Max=9.95D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.81D-07 Max=2.68D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=5.86D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 24 RMS=1.97D-08 Max=1.38D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=4.00D-09 Max=2.98D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386943 -0.000185478 0.000411219 2 6 -0.003696144 0.000489755 0.002499178 3 6 -0.004732168 0.000531246 0.002224097 4 6 -0.000847502 -0.000080401 0.000394937 5 1 -0.000701738 0.000124922 0.000369840 6 1 -0.000476672 0.000073415 0.000298260 7 6 -0.001949134 0.000127254 0.001241477 8 6 -0.001842882 0.000166757 0.001285630 9 6 0.001215345 -0.000228090 -0.000391549 10 6 0.000671509 0.000354311 -0.000822455 11 8 0.006203686 -0.001844766 -0.003628113 12 16 0.005165759 0.000108520 -0.004749721 13 8 0.001307886 0.000422273 0.000902658 14 1 0.000061631 -0.000042428 -0.000043277 15 1 0.000007367 -0.000017292 0.000007818 ------------------------------------------------------------------- Cartesian Forces: Max 0.006203686 RMS 0.001945701 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 = 0.000000017 at pt 74 Maximum DWI gradient std dev = 0.004813338 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31252 NET REACTION COORDINATE UP TO THIS POINT = 3.12469 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578260 -1.239294 1.518155 2 6 0 -0.166919 0.043588 1.633008 3 6 0 -1.595267 -0.820673 -0.654562 4 6 0 -1.322920 -1.681564 0.350854 5 1 0 -2.028573 -1.156962 -1.596575 6 1 0 0.452441 0.380544 2.463971 7 6 0 -1.344758 0.630565 -0.523780 8 6 0 -0.638924 1.083973 0.697248 9 6 0 -1.791764 1.441959 -1.466113 10 6 0 -0.502443 2.357294 1.029098 11 8 0 0.749113 -1.031133 -1.270570 12 16 0 1.581904 -0.408441 -0.303642 13 8 0 2.265006 0.832215 -0.275794 14 1 0 -0.314375 -1.992907 2.259569 15 1 0 -1.574642 -2.737363 0.281502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352102 0.000000 3 C 2.435210 2.831979 0.000000 4 C 1.453517 2.440575 1.351358 0.000000 5 H 3.436819 3.916284 1.090061 2.136734 0.000000 6 H 2.140278 1.089791 3.919347 3.445208 5.000739 7 C 2.872871 2.526575 1.478496 2.472125 2.194024 8 C 2.464779 1.476766 2.523818 2.869849 3.494930 9 C 4.191368 3.768304 2.411790 3.643841 2.612946 10 C 3.630479 2.414648 3.758784 4.176790 4.644699 11 O 3.095519 3.228763 2.433080 2.710240 2.799581 12 S 2.945432 2.648269 3.222964 3.238396 3.907365 13 O 3.948868 3.190567 4.216302 4.425492 4.912850 14 H 1.089615 2.135797 3.392193 2.181121 4.301990 15 H 2.183185 3.397343 2.133153 1.087605 2.496176 6 7 8 9 10 6 H 0.000000 7 C 3.495582 0.000000 8 C 2.192533 1.481449 0.000000 9 C 4.648507 1.321426 2.477363 0.000000 10 C 2.622634 2.470328 1.322913 2.954025 0.000000 11 O 4.003455 2.775470 3.205095 3.551123 4.282092 12 S 3.091580 3.113413 2.856774 4.019571 3.710794 13 O 3.315978 3.623886 3.072947 4.271536 3.418682 14 H 2.502609 3.961227 3.466030 5.278416 4.524785 15 H 4.312027 3.470485 3.956137 4.535199 5.259662 11 12 13 14 15 11 O 0.000000 12 S 1.419942 0.000000 13 O 2.599918 1.416555 0.000000 14 H 3.810236 3.560401 4.589399 0.000000 15 H 3.274139 3.966113 5.272130 2.460739 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3560690 1.0977170 0.9691194 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.9871608211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000600 0.000055 0.000318 Rot= 1.000000 0.000005 -0.000033 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.288089277952 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0093 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.54D-02 Max=1.69D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.13D-03 Max=1.00D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.25D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.36D-04 Max=1.83D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.90D-05 Max=7.56D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.05D-05 Max=1.67D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=5.28D-06 Max=4.65D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.31D-06 Max=9.97D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.74D-07 Max=2.74D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 42 RMS=8.67D-08 Max=5.96D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 23 RMS=1.96D-08 Max=1.33D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.89D-09 Max=2.89D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434702 -0.000133741 0.000399155 2 6 -0.003298269 0.000422707 0.002176330 3 6 -0.004184367 0.000474113 0.002039164 4 6 -0.000854959 -0.000044864 0.000430092 5 1 -0.000616316 0.000112967 0.000345511 6 1 -0.000429729 0.000062405 0.000260397 7 6 -0.001838246 0.000134452 0.001138321 8 6 -0.001752329 0.000186827 0.001197499 9 6 0.001114943 -0.000229670 -0.000329241 10 6 0.000581594 0.000297359 -0.000719676 11 8 0.005703939 -0.001668909 -0.003378633 12 16 0.004815090 0.000045618 -0.004401390 13 8 0.001158468 0.000383737 0.000858481 14 1 0.000044885 -0.000031412 -0.000031610 15 1 -0.000010001 -0.000011587 0.000015600 ------------------------------------------------------------------- Cartesian Forces: Max 0.005703939 RMS 0.001781666 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005104802 at pt 71 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 = 0.31252 NET REACTION COORDINATE UP TO THIS POINT = 3.43721 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580355 -1.239846 1.520143 2 6 0 -0.181674 0.045557 1.642606 3 6 0 -1.613885 -0.818457 -0.645250 4 6 0 -1.327015 -1.681784 0.352928 5 1 0 -2.062217 -1.151997 -1.581200 6 1 0 0.430579 0.384144 2.478183 7 6 0 -1.352930 0.630996 -0.518311 8 6 0 -0.646959 1.084554 0.702539 9 6 0 -1.786918 1.441151 -1.467834 10 6 0 -0.499904 2.358908 1.026049 11 8 0 0.768529 -1.036734 -1.282102 12 16 0 1.590120 -0.408458 -0.311157 13 8 0 2.268890 0.833574 -0.272831 14 1 0 -0.312158 -1.994932 2.258401 15 1 0 -1.575669 -2.738353 0.282649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351372 0.000000 3 C 2.436120 2.834084 0.000000 4 C 1.454373 2.441062 1.350551 0.000000 5 H 3.438308 3.919630 1.090070 2.135895 0.000000 6 H 2.139433 1.089809 3.921979 3.445854 5.005233 7 C 2.872667 2.526685 1.478217 2.471575 2.193602 8 C 2.464903 1.476391 2.524467 2.870075 3.495795 9 C 4.191843 3.768199 2.410894 3.644092 2.610183 10 C 3.633405 2.415162 3.758969 4.179043 4.643816 11 O 3.116620 3.260085 2.475706 2.735090 2.848836 12 S 2.959025 2.676298 3.247363 3.251469 3.937693 13 O 3.953735 3.208602 4.236017 4.432734 4.940931 14 H 1.089546 2.135375 3.392607 2.181474 4.302997 15 H 2.183475 3.397478 2.132712 1.087706 2.495434 6 7 8 9 10 6 H 0.000000 7 C 3.495828 0.000000 8 C 2.191934 1.481413 0.000000 9 C 4.648183 1.321473 2.477335 0.000000 10 C 2.621867 2.469490 1.322975 2.952649 0.000000 11 O 4.033962 2.804512 3.231450 3.564367 4.297310 12 S 3.123007 3.128086 2.874228 4.020366 3.716805 13 O 3.339080 3.635777 3.084885 4.271622 3.417595 14 H 2.501992 3.960914 3.466415 5.278865 4.528782 15 H 4.312237 3.470398 3.956441 4.536196 5.262317 11 12 13 14 15 11 O 0.000000 12 S 1.418618 0.000000 13 O 2.601492 1.415923 0.000000 14 H 3.823767 3.569060 4.590140 0.000000 15 H 3.292297 3.975329 5.277106 2.460230 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3527859 1.0889319 0.9627728 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.5098140984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000601 0.000059 0.000324 Rot= 1.000000 0.000009 -0.000032 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.287177982176 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0093 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.54D-02 Max=1.71D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.15D-03 Max=1.01D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.27D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.36D-04 Max=1.85D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.91D-05 Max=7.61D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.05D-05 Max=1.69D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=5.08D-06 Max=4.49D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.30D-06 Max=9.88D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.67D-07 Max=2.76D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 42 RMS=8.51D-08 Max=6.02D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 22 RMS=1.94D-08 Max=1.34D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.79D-09 Max=2.91D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000479249 -0.000081417 0.000392493 2 6 -0.002917518 0.000368982 0.001884688 3 6 -0.003694205 0.000422940 0.001855857 4 6 -0.000868936 -0.000007108 0.000460414 5 1 -0.000537059 0.000100903 0.000318044 6 1 -0.000381043 0.000052855 0.000224468 7 6 -0.001707518 0.000135750 0.001028224 8 6 -0.001634826 0.000197576 0.001095051 9 6 0.000997793 -0.000229971 -0.000265269 10 6 0.000478147 0.000241640 -0.000606963 11 8 0.005249517 -0.001497233 -0.003142364 12 16 0.004479687 -0.000021488 -0.004053230 13 8 0.001010827 0.000344682 0.000806861 14 1 0.000029582 -0.000021804 -0.000021385 15 1 -0.000025198 -0.000006307 0.000023112 ------------------------------------------------------------------- Cartesian Forces: Max 0.005249517 RMS 0.001626634 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 = 0.000000103 at pt 69 Maximum DWI gradient std dev = 0.005380271 at pt 71 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 = 0.31252 NET REACTION COORDINATE UP TO THIS POINT = 3.74973 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582906 -1.240199 1.522293 2 6 0 -0.196027 0.047478 1.651755 3 6 0 -1.632013 -0.816263 -0.635931 4 6 0 -1.331608 -1.681830 0.355396 5 1 0 -2.094734 -1.147194 -1.565787 6 1 0 0.409370 0.387567 2.491722 7 6 0 -1.361249 0.631465 -0.512845 8 6 0 -0.655177 1.085234 0.707838 9 6 0 -1.782205 1.440266 -1.469413 10 6 0 -0.497661 2.360408 1.023280 11 8 0 0.788259 -1.042278 -1.293963 12 16 0 1.598563 -0.408607 -0.318773 13 8 0 2.272618 0.834933 -0.269768 14 1 0 -0.310641 -1.996544 2.257672 15 1 0 -1.577699 -2.739040 0.284366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350758 0.000000 3 C 2.436859 2.835774 0.000000 4 C 1.455075 2.441434 1.349881 0.000000 5 H 3.439551 3.922359 1.090072 2.135214 0.000000 6 H 2.138697 1.089821 3.924113 3.446345 5.008932 7 C 2.872408 2.526713 1.477964 2.471043 2.193242 8 C 2.464994 1.476054 2.524997 2.870264 3.496487 9 C 4.192077 3.767958 2.410222 3.644235 2.608047 10 C 3.636021 2.415701 3.759119 4.181056 4.642971 11 O 3.138561 3.291449 2.518295 2.761023 2.897680 12 S 2.973193 2.703987 3.271604 3.265196 3.967492 13 O 3.958746 3.225917 4.255193 4.440200 4.968124 14 H 1.089481 2.135017 3.392938 2.181759 4.303861 15 H 2.183713 3.397566 2.132363 1.087795 2.494868 6 7 8 9 10 6 H 0.000000 7 C 3.495998 0.000000 8 C 2.191402 1.481388 0.000000 9 C 4.647769 1.321508 2.477228 0.000000 10 C 2.621284 2.468747 1.323021 2.951310 0.000000 11 O 4.064409 2.834069 3.258377 3.577861 4.312943 12 S 3.153879 3.143231 2.892203 4.021429 3.723266 13 O 3.361198 3.647667 3.096829 4.271670 3.416649 14 H 2.501435 3.960552 3.466705 5.279045 4.532299 15 H 4.312370 3.470259 3.956696 4.536977 5.264680 11 12 13 14 15 11 O 0.000000 12 S 1.417436 0.000000 13 O 2.603117 1.415325 0.000000 14 H 3.838270 3.578362 4.591126 0.000000 15 H 3.311779 3.985390 5.282546 2.459811 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496493 1.0800571 0.9563371 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.0334600981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000600 0.000062 0.000327 Rot= 1.000000 0.000013 -0.000031 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.286352801654 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0093 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.54D-02 Max=1.73D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.17D-03 Max=1.02D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.30D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.36D-04 Max=1.87D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.93D-05 Max=7.66D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.05D-05 Max=1.71D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.91D-06 Max=4.33D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.28D-06 Max=9.73D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.61D-07 Max=2.76D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 42 RMS=8.36D-08 Max=6.06D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 22 RMS=1.93D-08 Max=1.35D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.70D-09 Max=2.89D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000520373 -0.000032679 0.000390134 2 6 -0.002558900 0.000325901 0.001622901 3 6 -0.003255024 0.000378097 0.001677390 4 6 -0.000886606 0.000029776 0.000487327 5 1 -0.000464922 0.000089256 0.000288957 6 1 -0.000332489 0.000044780 0.000191265 7 6 -0.001565302 0.000132871 0.000917062 8 6 -0.001501945 0.000200371 0.000985897 9 6 0.000870170 -0.000227593 -0.000203639 10 6 0.000367084 0.000191853 -0.000490432 11 8 0.004836922 -0.001334267 -0.002920591 12 16 0.004165060 -0.000089397 -0.003715560 13 8 0.000869569 0.000306229 0.000751224 14 1 0.000015578 -0.000013655 -0.000012262 15 1 -0.000038823 -0.000001543 0.000030326 ------------------------------------------------------------------- Cartesian Forces: Max 0.004836922 RMS 0.001482256 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 = 0.000000115 at pt 69 Maximum DWI gradient std dev = 0.005592146 at pt 71 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 = 0.31251 NET REACTION COORDINATE UP TO THIS POINT = 4.06224 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585965 -1.240319 1.524650 2 6 0 -0.209902 0.049364 1.660446 3 6 0 -1.649663 -0.814089 -0.626644 4 6 0 -1.336785 -1.681668 0.358289 5 1 0 -2.126012 -1.142574 -1.550459 6 1 0 0.389063 0.390810 2.504470 7 6 0 -1.369631 0.631962 -0.507436 8 6 0 -0.663483 1.086002 0.713082 9 6 0 -1.777735 1.439305 -1.470814 10 6 0 -0.495828 2.361784 1.020880 11 8 0 0.808371 -1.047747 -1.306177 12 16 0 1.607253 -0.408917 -0.326479 13 8 0 2.276159 0.836286 -0.266620 14 1 0 -0.309904 -1.997735 2.257417 15 1 0 -1.580838 -2.739396 0.286735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350239 0.000000 3 C 2.437457 2.837119 0.000000 4 C 1.455651 2.441710 1.349325 0.000000 5 H 3.440581 3.924551 1.090066 2.134671 0.000000 6 H 2.138062 1.089826 3.925820 3.446710 5.011917 7 C 2.872098 2.526679 1.477733 2.470515 2.192940 8 C 2.465040 1.475754 2.525423 2.870402 3.497021 9 C 4.192077 3.767602 2.409732 3.644246 2.606480 10 C 3.638277 2.416213 3.759234 4.182791 4.642177 11 O 3.161462 3.322858 2.560917 2.788189 2.946060 12 S 2.987995 2.731290 3.295719 3.279659 3.996704 13 O 3.963923 3.242426 4.273808 4.447917 4.994320 14 H 1.089419 2.134710 3.393196 2.181987 4.304587 15 H 2.183905 3.397607 2.132089 1.087875 2.494461 6 7 8 9 10 6 H 0.000000 7 C 3.496103 0.000000 8 C 2.190939 1.481372 0.000000 9 C 4.647283 1.321532 2.477052 0.000000 10 C 2.620842 2.468110 1.323053 2.950049 0.000000 11 O 4.094668 2.864106 3.285825 3.591724 4.329092 12 S 3.183995 3.158799 2.910620 4.022881 3.730297 13 O 3.382088 3.659443 3.108644 4.271741 3.415950 14 H 2.500947 3.960144 3.466903 5.278966 4.535306 15 H 4.312430 3.470069 3.956891 4.537542 5.266712 11 12 13 14 15 11 O 0.000000 12 S 1.416377 0.000000 13 O 2.604738 1.414761 0.000000 14 H 3.853858 3.588363 4.592402 0.000000 15 H 3.332771 3.996384 5.288490 2.459456 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3466642 1.0710752 0.9498082 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.5579090476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000596 0.000066 0.000329 Rot= 1.000000 0.000018 -0.000030 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.285607119342 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0092 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.55D-02 Max=1.74D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.19D-03 Max=1.03D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.32D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.36D-04 Max=1.88D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.95D-05 Max=7.71D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.04D-05 Max=1.72D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.74D-06 Max=4.17D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.26D-06 Max=9.55D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.55D-07 Max=2.71D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 42 RMS=8.22D-08 Max=6.07D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 21 RMS=1.92D-08 Max=1.35D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.62D-09 Max=2.84D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557332 0.000009742 0.000390794 2 6 -0.002226038 0.000291070 0.001389504 3 6 -0.002860918 0.000339329 0.001506104 4 6 -0.000904789 0.000063264 0.000511204 5 1 -0.000400125 0.000078320 0.000259297 6 1 -0.000285474 0.000038092 0.000161221 7 6 -0.001418379 0.000127116 0.000809384 8 6 -0.001362896 0.000196775 0.000876128 9 6 0.000738228 -0.000221634 -0.000147164 10 6 0.000253826 0.000150926 -0.000375607 11 8 0.004460966 -0.001182318 -0.002712155 12 16 0.003873179 -0.000155314 -0.003396021 13 8 0.000737903 0.000268969 0.000694286 14 1 0.000002894 -0.000006958 -0.000004074 15 1 -0.000051046 0.000002623 0.000037098 ------------------------------------------------------------------- Cartesian Forces: Max 0.004460966 RMS 0.001349363 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 = 0.000000116 at pt 69 Maximum DWI gradient std dev = 0.005706054 at pt 71 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 = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 4.37475 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589577 -1.240188 1.527256 2 6 0 -0.223225 0.051226 1.668664 3 6 0 -1.666819 -0.811936 -0.617433 4 6 0 -1.342623 -1.681273 0.361640 5 1 0 -2.155933 -1.138154 -1.535346 6 1 0 0.369889 0.393875 2.516325 7 6 0 -1.377994 0.632484 -0.502132 8 6 0 -0.671791 1.086849 0.718221 9 6 0 -1.773614 1.438276 -1.472012 10 6 0 -0.494519 2.363041 1.018926 11 8 0 0.828905 -1.053122 -1.318758 12 16 0 1.616210 -0.409413 -0.334265 13 8 0 2.279484 0.837624 -0.263402 14 1 0 -0.310025 -1.998505 2.257678 15 1 0 -1.585196 -2.739397 0.289835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349801 0.000000 3 C 2.437938 2.838178 0.000000 4 C 1.456123 2.441909 1.348864 0.000000 5 H 3.441426 3.926279 1.090052 2.134246 0.000000 6 H 2.137521 1.089826 3.927162 3.446970 5.014272 7 C 2.871745 2.526600 1.477519 2.469984 2.192687 8 C 2.465036 1.475489 2.525755 2.870482 3.497410 9 C 4.191864 3.767156 2.409391 3.644121 2.605412 10 C 3.640151 2.416660 3.759314 4.184230 4.641440 11 O 3.185417 3.354289 2.603588 2.816708 2.993893 12 S 3.003489 2.758158 3.319713 3.294936 4.025260 13 O 3.969291 3.258044 4.291818 4.455915 5.019409 14 H 1.089362 2.134448 3.393391 2.182167 4.305184 15 H 2.184055 3.397604 2.131878 1.087945 2.494194 6 7 8 9 10 6 H 0.000000 7 C 3.496157 0.000000 8 C 2.190545 1.481361 0.000000 9 C 4.646742 1.321546 2.476820 0.000000 10 C 2.620499 2.467585 1.323070 2.948906 0.000000 11 O 4.124604 2.894572 3.313736 3.606058 4.345847 12 S 3.213169 3.174742 2.929416 4.024840 3.738022 13 O 3.401521 3.670998 3.120211 4.271900 3.415605 14 H 2.500532 3.959698 3.467018 5.278650 4.537799 15 H 4.312425 3.469830 3.957017 4.537902 5.268399 11 12 13 14 15 11 O 0.000000 12 S 1.415428 0.000000 13 O 2.606314 1.414233 0.000000 14 H 3.870634 3.599133 4.594020 0.000000 15 H 3.355441 4.008408 5.294989 2.459144 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3438307 1.0619752 0.9431830 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.0830788550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000591 0.000070 0.000330 Rot= 1.000000 0.000022 -0.000030 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.284933980457 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0092 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.55D-02 Max=1.76D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.21D-03 Max=1.04D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.33D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.36D-04 Max=1.89D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.98D-05 Max=7.75D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.04D-05 Max=1.74D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.64D-06 Max=4.07D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.24D-06 Max=9.35D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.49D-07 Max=2.70D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 42 RMS=8.08D-08 Max=6.07D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 22 RMS=1.90D-08 Max=1.35D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.54D-09 Max=2.78D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588991 0.000044490 0.000393131 2 6 -0.001921697 0.000262499 0.001183243 3 6 -0.002507216 0.000305938 0.001343801 4 6 -0.000920143 0.000091615 0.000531550 5 1 -0.000342538 0.000068237 0.000229851 6 1 -0.000241138 0.000032630 0.000134544 7 6 -0.001272267 0.000119462 0.000708466 8 6 -0.001224643 0.000188354 0.000770424 9 6 0.000607775 -0.000211740 -0.000097557 10 6 0.000143166 0.000120070 -0.000267233 11 8 0.004115566 -0.001042566 -0.002515387 12 16 0.003604577 -0.000216287 -0.003099328 13 8 0.000617702 0.000232779 0.000638045 14 1 -0.000008388 -0.000001637 0.000003232 15 1 -0.000061766 0.000006156 0.000043217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004115566 RMS 0.001228192 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 = 0.000000110 at pt 68 Maximum DWI gradient std dev = 0.005704155 at pt 71 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 = 0.31249 NET REACTION COORDINATE UP TO THIS POINT = 4.68724 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593782 -1.239798 1.530148 2 6 0 -0.235928 0.053072 1.676398 3 6 0 -1.683447 -0.809804 -0.608348 4 6 0 -1.349177 -1.680630 0.365473 5 1 0 -2.184379 -1.133949 -1.520579 6 1 0 0.352050 0.396764 2.527202 7 6 0 -1.386263 0.633026 -0.496972 8 6 0 -0.680028 1.087768 0.723213 9 6 0 -1.769935 1.437194 -1.472987 10 6 0 -0.493836 2.364194 1.017482 11 8 0 0.849870 -1.058382 -1.331698 12 16 0 1.625453 -0.410117 -0.342125 13 8 0 2.282572 0.838935 -0.260126 14 1 0 -0.311073 -1.998859 2.258495 15 1 0 -1.590864 -2.739027 0.293730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349429 0.000000 3 C 2.438325 2.839002 0.000000 4 C 1.456511 2.442042 1.348481 0.000000 5 H 3.442112 3.927613 1.090031 2.133920 0.000000 6 H 2.137066 1.089822 3.928197 3.447146 5.016083 7 C 2.871360 2.526490 1.477322 2.469451 2.192478 8 C 2.464984 1.475257 2.526002 2.870500 3.497671 9 C 4.191472 3.766643 2.409166 3.643872 2.604766 10 C 3.641645 2.417018 3.759357 4.185371 4.640765 11 O 3.210484 3.385695 2.646266 2.846646 3.041062 12 S 3.019732 2.784550 3.343567 3.311091 4.053086 13 O 3.974875 3.272698 4.309166 4.464212 5.043280 14 H 1.089307 2.134222 3.393531 2.182307 4.305665 15 H 2.184168 3.397563 2.131717 1.088009 2.494043 6 7 8 9 10 6 H 0.000000 7 C 3.496167 0.000000 8 C 2.190217 1.481354 0.000000 9 C 4.646163 1.321551 2.476548 0.000000 10 C 2.620222 2.467173 1.323074 2.947914 0.000000 11 O 4.154081 2.925392 3.342037 3.620945 4.363282 12 S 3.241243 3.191012 2.948533 4.027414 3.746561 13 O 3.419303 3.682234 3.131433 4.272208 3.415720 14 H 2.500189 3.959224 3.467058 5.278135 4.539797 15 H 4.312366 3.469554 3.957074 4.538081 5.269739 11 12 13 14 15 11 O 0.000000 12 S 1.414578 0.000000 13 O 2.607818 1.413741 0.000000 14 H 3.888673 3.610743 4.596034 0.000000 15 H 3.379906 4.021545 5.302083 2.458865 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3411445 1.0527550 0.9364612 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.6091046294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000584 0.000073 0.000330 Rot= 1.000000 0.000027 -0.000029 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.284326384307 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0092 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.55D-02 Max=1.77D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.23D-03 Max=1.05D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.35D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.36D-04 Max=1.91D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.01D-05 Max=7.79D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.04D-05 Max=1.75D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.57D-06 Max=4.11D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.23D-06 Max=9.14D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.43D-07 Max=2.71D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 42 RMS=7.96D-08 Max=6.05D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 20 RMS=1.89D-08 Max=1.35D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.47D-09 Max=2.70D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614090 0.000071374 0.000395842 2 6 -0.001647965 0.000238609 0.001003076 3 6 -0.002190456 0.000276989 0.001192002 4 6 -0.000929491 0.000113943 0.000547273 5 1 -0.000291862 0.000059067 0.000201296 6 1 -0.000200438 0.000028209 0.000111287 7 6 -0.001131251 0.000110613 0.000616458 8 6 -0.001092296 0.000176609 0.000672041 9 6 0.000483961 -0.000198067 -0.000055590 10 6 0.000039204 0.000098995 -0.000169055 11 8 0.003795092 -0.000915158 -0.002328371 12 16 0.003358375 -0.000270366 -0.002828192 13 8 0.000510097 0.000197673 0.000583835 14 1 -0.000018158 0.000002431 0.000009649 15 1 -0.000070722 0.000009079 0.000048451 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795092 RMS 0.001118499 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 = 0.000000102 at pt 68 Maximum DWI gradient std dev = 0.005585786 at pt 71 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 = 0.31249 NET REACTION COORDINATE UP TO THIS POINT = 4.99973 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598605 -1.239149 1.533356 2 6 0 -0.247961 0.054903 1.683643 3 6 0 -1.699501 -0.807696 -0.599438 4 6 0 -1.356475 -1.679737 0.369801 5 1 0 -2.211246 -1.129968 -1.506284 6 1 0 0.335698 0.399481 2.537049 7 6 0 -1.394370 0.633585 -0.491988 8 6 0 -0.688136 1.088751 0.728031 9 6 0 -1.766771 1.436080 -1.473727 10 6 0 -0.493866 2.365271 1.016586 11 8 0 0.871237 -1.063509 -1.344970 12 16 0 1.634993 -0.411047 -0.350059 13 8 0 2.285408 0.840207 -0.256807 14 1 0 -0.313098 -1.998815 2.259903 15 1 0 -1.597889 -2.738281 0.298457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349114 0.000000 3 C 2.438634 2.839631 0.000000 4 C 1.456827 2.442123 1.348165 0.000000 5 H 3.442666 3.928619 1.090006 2.133676 0.000000 6 H 2.136687 1.089813 3.928977 3.447255 5.017438 7 C 2.870958 2.526361 1.477140 2.468923 2.192306 8 C 2.464890 1.475055 2.526172 2.870459 3.497820 9 C 4.190944 3.766088 2.409032 3.643522 2.604461 10 C 3.642782 2.417278 3.759362 4.186229 4.640147 11 O 3.236672 3.417008 2.688857 2.877999 3.087416 12 S 3.036769 2.810439 3.367249 3.328160 4.080105 13 O 3.980695 3.286336 4.325792 4.472814 5.065834 14 H 1.089255 2.134028 3.393628 2.182414 4.306045 15 H 2.184249 3.397488 2.131596 1.088065 2.493987 6 7 8 9 10 6 H 0.000000 7 C 3.496141 0.000000 8 C 2.189948 1.481347 0.000000 9 C 4.645561 1.321549 2.476253 0.000000 10 C 2.619983 2.466868 1.323068 2.947091 0.000000 11 O 4.182967 2.956464 3.370638 3.636428 4.381436 12 S 3.268106 3.207559 2.967928 4.030695 3.756021 13 O 3.435293 3.693070 3.142235 4.272717 3.416388 14 H 2.499914 3.958735 3.467037 5.277467 4.541339 15 H 4.312262 3.469252 3.957065 4.538111 5.270752 11 12 13 14 15 11 O 0.000000 12 S 1.413816 0.000000 13 O 2.609235 1.413284 0.000000 14 H 3.908011 3.623253 4.598489 0.000000 15 H 3.406215 4.035854 5.309792 2.458611 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3385983 1.0434214 0.9296471 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.1363866853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000575 0.000077 0.000329 Rot= 1.000000 0.000032 -0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.283777536176 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0092 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.55D-02 Max=1.78D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.25D-03 Max=1.05D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.37D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.36D-04 Max=1.92D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.04D-05 Max=7.82D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.04D-05 Max=1.76D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.49D-06 Max=4.15D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.21D-06 Max=8.93D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.38D-07 Max=2.72D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 42 RMS=7.84D-08 Max=6.01D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 21 RMS=1.87D-08 Max=1.34D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.66D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000631480 0.000091053 0.000397737 2 6 -0.001406205 0.000218171 0.000847972 3 6 -0.001907996 0.000251498 0.001051946 4 6 -0.000930157 0.000130106 0.000557126 5 1 -0.000247716 0.000050813 0.000174233 6 1 -0.000164148 0.000024624 0.000091359 7 6 -0.000998622 0.000101115 0.000534479 8 6 -0.000969344 0.000162955 0.000583161 9 6 0.000371019 -0.000181254 -0.000021312 10 6 -0.000054771 0.000086333 -0.000083726 11 8 0.003494667 -0.000799775 -0.002149779 12 16 0.003133291 -0.000316072 -0.002583317 13 8 0.000415432 0.000163546 0.000532398 14 1 -0.000026337 0.000005431 0.000015146 15 1 -0.000077634 0.000011457 0.000052577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003494667 RMS 0.001019669 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 = 0.000000091 at pt 68 Maximum DWI gradient std dev = 0.005373664 at pt 71 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 = 0.31248 NET REACTION COORDINATE UP TO THIS POINT = 5.31221 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604050 -1.238253 1.536902 2 6 0 -0.259301 0.056725 1.690411 3 6 0 -1.714937 -0.805614 -0.590748 4 6 0 -1.364508 -1.678601 0.374621 5 1 0 -2.236450 -1.126219 -1.492572 6 1 0 0.320910 0.402038 2.545855 7 6 0 -1.402258 0.634161 -0.487203 8 6 0 -0.696072 1.089791 0.732662 9 6 0 -1.764167 1.434958 -1.474227 10 6 0 -0.494670 2.366301 1.016255 11 8 0 0.892943 -1.068479 -1.358524 12 16 0 1.644839 -0.412215 -0.358066 13 8 0 2.287981 0.841420 -0.253457 14 1 0 -0.316122 -1.998393 2.261921 15 1 0 -1.606264 -2.737170 0.304021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348846 0.000000 3 C 2.438881 2.840104 0.000000 4 C 1.457086 2.442160 1.347903 0.000000 5 H 3.443108 3.929358 1.089977 2.133499 0.000000 6 H 2.136374 1.089803 3.929552 3.447311 5.018422 7 C 2.870552 2.526220 1.476970 2.468407 2.192163 8 C 2.464763 1.474882 2.526274 2.870365 3.497875 9 C 4.190325 3.765512 2.408967 3.643105 2.604422 10 C 3.643603 2.417441 3.759329 4.186830 4.639580 11 O 3.263940 3.448153 2.731230 2.910692 3.132795 12 S 3.054626 2.835826 3.390722 3.346152 4.106252 13 O 3.986761 3.298941 4.341640 4.481703 5.086991 14 H 1.089206 2.133862 3.393689 2.182495 4.306340 15 H 2.184303 3.397387 2.131509 1.088117 2.494002 6 7 8 9 10 6 H 0.000000 7 C 3.496088 0.000000 8 C 2.189732 1.481340 0.000000 9 C 4.644946 1.321540 2.475949 0.000000 10 C 2.619766 2.466660 1.323052 2.946442 0.000000 11 O 4.211154 2.987663 3.399435 3.652508 4.400313 12 S 3.293714 3.224341 2.987569 4.034747 3.766484 13 O 3.449430 3.703439 3.152569 4.273461 3.417686 14 H 2.499700 3.958247 3.466969 5.276697 4.542479 15 H 4.312128 3.468937 3.956995 4.538033 5.271464 11 12 13 14 15 11 O 0.000000 12 S 1.413133 0.000000 13 O 2.610559 1.412861 0.000000 14 H 3.928639 3.636710 4.601415 0.000000 15 H 3.434330 4.051351 5.318104 2.458379 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3361832 1.0339901 0.9227494 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.6655604432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000565 0.000080 0.000326 Rot= 1.000000 0.000036 -0.000028 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.283281063274 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0092 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.55D-02 Max=1.79D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.27D-03 Max=1.06D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.38D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.35D-04 Max=1.93D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.06D-05 Max=7.85D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.03D-05 Max=1.76D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.42D-06 Max=4.18D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.19D-06 Max=9.42D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.33D-07 Max=2.87D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 42 RMS=7.73D-08 Max=5.97D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 20 RMS=1.86D-08 Max=1.33D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=2.66D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640372 0.000104701 0.000397863 2 6 -0.001196903 0.000200302 0.000716710 3 6 -0.001657622 0.000228521 0.000924568 4 6 -0.000920341 0.000140538 0.000560005 5 1 -0.000209620 0.000043454 0.000149207 6 1 -0.000132803 0.000021686 0.000074575 7 6 -0.000876705 0.000091459 0.000462828 8 6 -0.000858001 0.000148664 0.000504948 9 6 0.000272009 -0.000162299 0.000005729 10 6 -0.000136327 0.000080091 -0.000012683 11 8 0.003210616 -0.000695763 -0.001978934 12 16 0.002927749 -0.000352663 -0.002363947 13 8 0.000333494 0.000130374 0.000484004 14 1 -0.000032886 0.000007567 0.000019699 15 1 -0.000082287 0.000013366 0.000055428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210616 RMS 0.000930821 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 = 0.000000082 at pt 68 Maximum DWI gradient std dev = 0.005113594 at pt 71 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 = 0.31248 NET REACTION COORDINATE UP TO THIS POINT = 5.62469 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610103 -1.237126 1.540793 2 6 0 -0.269959 0.058542 1.696731 3 6 0 -1.729717 -0.803565 -0.582317 4 6 0 -1.373231 -1.677237 0.379909 5 1 0 -2.259950 -1.122704 -1.479528 6 1 0 0.307682 0.404452 2.553657 7 6 0 -1.409889 0.634750 -0.482627 8 6 0 -0.703815 1.090882 0.737104 9 6 0 -1.762138 1.433854 -1.474489 10 6 0 -0.496283 2.367316 1.016480 11 8 0 0.914896 -1.073269 -1.372301 12 16 0 1.654996 -0.413627 -0.366152 13 8 0 2.290291 0.842557 -0.250089 14 1 0 -0.320138 -1.997622 2.264555 15 1 0 -1.615915 -2.735713 0.310387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348618 0.000000 3 C 2.439079 2.840454 0.000000 4 C 1.457297 2.442163 1.347688 0.000000 5 H 3.443462 3.929889 1.089947 2.133374 0.000000 6 H 2.136118 1.089791 3.929965 3.447329 5.019115 7 C 2.870158 2.526075 1.476813 2.467913 2.192044 8 C 2.464613 1.474733 2.526317 2.870225 3.497853 9 C 4.189659 3.764932 2.408955 3.642654 2.604578 10 C 3.644154 2.417519 3.759255 4.187203 4.639053 11 O 3.292201 3.479057 2.773228 2.944579 3.177040 12 S 3.073315 2.860748 3.413951 3.365038 4.131489 13 O 3.993072 3.310539 4.356668 4.490842 5.106708 14 H 1.089158 2.133718 3.393724 2.182555 4.306567 15 H 2.184335 3.397265 2.131447 1.088163 2.494068 6 7 8 9 10 6 H 0.000000 7 C 3.496013 0.000000 8 C 2.189560 1.481331 0.000000 9 C 4.644327 1.321528 2.475646 0.000000 10 C 2.619562 2.466533 1.323029 2.945958 0.000000 11 O 4.238575 3.018853 3.428318 3.669144 4.419879 12 S 3.318101 3.241324 3.007442 4.039604 3.778004 13 O 3.461744 3.713299 3.162418 4.274456 3.419661 14 H 2.499539 3.957771 3.466867 5.275873 4.543281 15 H 4.311974 3.468621 3.956872 4.537890 5.271911 11 12 13 14 15 11 O 0.000000 12 S 1.412520 0.000000 13 O 2.611793 1.412469 0.000000 14 H 3.950502 3.651139 4.604823 0.000000 15 H 3.464125 4.068003 5.326968 2.458168 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3338894 1.0244822 0.9157808 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.1974039037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000553 0.000083 0.000323 Rot= 1.000000 0.000040 -0.000026 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.282831177524 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0092 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.55D-02 Max=1.80D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.29D-03 Max=1.07D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.40D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.35D-04 Max=1.94D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.09D-05 Max=7.87D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.03D-05 Max=1.77D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.34D-06 Max=4.21D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.18D-06 Max=9.72D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.28D-07 Max=2.93D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 42 RMS=7.62D-08 Max=5.91D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 20 RMS=1.84D-08 Max=1.32D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.28D-09 Max=2.65D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640517 0.000113655 0.000395562 2 6 -0.001019530 0.000184444 0.000607724 3 6 -0.001437167 0.000207314 0.000810369 4 6 -0.000899289 0.000146026 0.000555279 5 1 -0.000177014 0.000036957 0.000126628 6 1 -0.000106650 0.000019240 0.000060692 7 6 -0.000766948 0.000082069 0.000401159 8 6 -0.000759414 0.000134823 0.000437766 9 6 0.000188685 -0.000142418 0.000026314 10 6 -0.000203967 0.000078125 0.000043791 11 8 0.002940495 -0.000602366 -0.001815941 12 16 0.002740115 -0.000380020 -0.002168167 13 8 0.000263635 0.000098241 0.000438598 14 1 -0.000037828 0.000009038 0.000023300 15 1 -0.000084606 0.000014871 0.000056925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940495 RMS 0.000850928 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 = 0.000000073 at pt 68 Maximum DWI gradient std dev = 0.004863109 at pt 71 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 = 0.31248 NET REACTION COORDINATE UP TO THIS POINT = 5.93717 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616731 -1.235787 1.545029 2 6 0 -0.279984 0.060362 1.702652 3 6 0 -1.743821 -0.801555 -0.574168 4 6 0 -1.382565 -1.675669 0.385625 5 1 0 -2.281747 -1.119423 -1.467206 6 1 0 0.295914 0.406748 2.560540 7 6 0 -1.417240 0.635349 -0.478260 8 6 0 -0.711364 1.092020 0.741373 9 6 0 -1.760667 1.432790 -1.474524 10 6 0 -0.498706 2.368346 1.017230 11 8 0 0.936984 -1.077857 -1.386233 12 16 0 1.665471 -0.415286 -0.374325 13 8 0 2.292345 0.843596 -0.246720 14 1 0 -0.325108 -1.996529 2.267797 15 1 0 -1.626706 -2.733942 0.317485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348423 0.000000 3 C 2.439239 2.840709 0.000000 4 C 1.457469 2.442140 1.347510 0.000000 5 H 3.443745 3.930260 1.089918 2.133288 0.000000 6 H 2.135909 1.089778 3.930256 3.447320 5.019590 7 C 2.869784 2.525933 1.476667 2.467449 2.191943 8 C 2.464448 1.474607 2.526310 2.870047 3.497772 9 C 4.188984 3.764363 2.408987 3.642201 2.604874 10 C 3.644486 2.417527 3.759140 4.187385 4.638555 11 O 3.321336 3.509667 2.814695 2.979458 3.220018 12 S 3.092828 2.885285 3.436918 3.384762 4.155806 13 O 3.999615 3.321202 4.370856 4.500169 5.124973 14 H 1.089113 2.133594 3.393741 2.182599 4.306739 15 H 2.184350 3.397128 2.131404 1.088205 2.494167 6 7 8 9 10 6 H 0.000000 7 C 3.495921 0.000000 8 C 2.189424 1.481322 0.000000 9 C 4.643709 1.321512 2.475350 0.000000 10 C 2.619369 2.466470 1.323000 2.945615 0.000000 11 O 4.265213 3.049895 3.457185 3.686253 4.440063 12 S 3.341386 3.258487 3.027556 4.045274 3.790606 13 O 3.472360 3.722633 3.171800 4.275694 3.422339 14 H 2.499422 3.957318 3.466742 5.275038 4.543808 15 H 4.311810 3.468315 3.956705 4.537719 5.272131 11 12 13 14 15 11 O 0.000000 12 S 1.411967 0.000000 13 O 2.612944 1.412104 0.000000 14 H 3.973508 3.666543 4.608705 0.000000 15 H 3.495394 4.085730 5.336297 2.457977 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3317068 1.0149213 0.9087559 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.7327057723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000541 0.000085 0.000319 Rot= 1.000000 0.000044 -0.000025 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.282422764177 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0092 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.56D-02 Max=1.81D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.31D-03 Max=1.07D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.41D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.34D-04 Max=1.95D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.10D-05 Max=7.88D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.03D-05 Max=1.78D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.27D-06 Max=4.24D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.16D-06 Max=9.69D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.24D-07 Max=2.89D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 41 RMS=7.52D-08 Max=5.85D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 20 RMS=1.83D-08 Max=1.31D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.26D-09 Max=2.64D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000632322 0.000119145 0.000390509 2 6 -0.000872505 0.000170337 0.000519069 3 6 -0.001244274 0.000187396 0.000709280 4 6 -0.000867319 0.000147458 0.000543006 5 1 -0.000149304 0.000031262 0.000106726 6 1 -0.000085610 0.000017180 0.000049443 7 6 -0.000669916 0.000073296 0.000348733 8 6 -0.000673847 0.000122238 0.000381318 9 6 0.000121481 -0.000122829 0.000041361 10 6 -0.000257145 0.000078536 0.000086426 11 8 0.002683123 -0.000518737 -0.001661353 12 16 0.002568688 -0.000398547 -0.001993533 13 8 0.000204867 0.000067243 0.000395955 14 1 -0.000041252 0.000010027 0.000025981 15 1 -0.000084665 0.000015996 0.000057079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683123 RMS 0.000778940 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 = 0.000000066 at pt 68 Maximum DWI gradient std dev = 0.004678346 at pt 71 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 = 0.31249 NET REACTION COORDINATE UP TO THIS POINT = 6.24966 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623888 -1.234255 1.549601 2 6 0 -0.289462 0.062195 1.708243 3 6 0 -1.757243 -0.799589 -0.566316 4 6 0 -1.392406 -1.673923 0.391715 5 1 0 -2.301884 -1.116375 -1.455626 6 1 0 0.285430 0.408962 2.566636 7 6 0 -1.424307 0.635957 -0.474089 8 6 0 -0.718740 1.093205 0.745494 9 6 0 -1.759709 1.431783 -1.474347 10 6 0 -0.501916 2.369417 1.018459 11 8 0 0.959089 -1.082219 -1.400254 12 16 0 1.676268 -0.417192 -0.382597 13 8 0 2.294155 0.844516 -0.243364 14 1 0 -0.330969 -1.995145 2.271622 15 1 0 -1.638451 -2.731897 0.325217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348255 0.000000 3 C 2.439371 2.840893 0.000000 4 C 1.457610 2.442097 1.347364 0.000000 5 H 3.443974 3.930514 1.089890 2.133233 0.000000 6 H 2.135739 1.089764 3.930457 3.447292 5.019904 7 C 2.869440 2.525797 1.476531 2.467019 2.191854 8 C 2.464276 1.474499 2.526263 2.869840 3.497645 9 C 4.188330 3.763811 2.409055 3.641773 2.605266 10 C 3.644645 2.417480 3.758984 4.187407 4.638074 11 O 3.351206 3.539960 2.855485 3.015095 3.261622 12 S 3.113149 2.909556 3.459621 3.405244 4.179227 13 O 4.006369 3.331047 4.384200 4.509611 5.141814 14 H 1.089068 2.133487 3.393745 2.182632 4.306869 15 H 2.184350 3.396982 2.131375 1.088242 2.494286 6 7 8 9 10 6 H 0.000000 7 C 3.495817 0.000000 8 C 2.189316 1.481311 0.000000 9 C 4.643091 1.321495 2.475065 0.000000 10 C 2.619189 2.466453 1.322967 2.945384 0.000000 11 O 4.291113 3.080664 3.485945 3.703722 4.460774 12 S 3.363768 3.275829 3.047942 4.051735 3.804291 13 O 3.481491 3.731447 3.180758 4.277151 3.425717 14 H 2.499342 3.956895 3.466603 5.274222 4.544122 15 H 4.311644 3.468024 3.956502 4.537551 5.272163 11 12 13 14 15 11 O 0.000000 12 S 1.411465 0.000000 13 O 2.614021 1.411764 0.000000 14 H 3.997544 3.682909 4.613037 0.000000 15 H 3.527875 4.104415 5.345971 2.457805 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296255 1.0053303 0.9016895 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.2721474768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000528 0.000087 0.000315 Rot= 1.000000 0.000048 -0.000023 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.282051387723 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.56D-02 Max=1.81D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.32D-03 Max=1.08D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.42D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.34D-04 Max=1.96D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.12D-05 Max=7.90D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.02D-05 Max=1.78D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.20D-06 Max=4.28D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.15D-06 Max=9.60D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.20D-07 Max=2.83D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 41 RMS=7.42D-08 Max=5.88D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 20 RMS=1.81D-08 Max=1.31D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.24D-09 Max=2.62D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000616769 0.000122145 0.000382744 2 6 -0.000753294 0.000157931 0.000448462 3 6 -0.001076350 0.000168519 0.000620727 4 6 -0.000825657 0.000145709 0.000523833 5 1 -0.000125852 0.000026306 0.000089544 6 1 -0.000069320 0.000015458 0.000040568 7 6 -0.000585425 0.000065408 0.000304569 8 6 -0.000600844 0.000111387 0.000334826 9 6 0.000069677 -0.000104589 0.000051834 10 6 -0.000296220 0.000079896 0.000116675 11 8 0.002438280 -0.000444067 -0.001516016 12 16 0.002411757 -0.000409057 -0.001837421 13 8 0.000156034 0.000037544 0.000355830 14 1 -0.000043316 0.000010673 0.000027817 15 1 -0.000082701 0.000016737 0.000056007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002438280 RMS 0.000713890 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 = 0.000000060 at pt 68 Maximum DWI gradient std dev = 0.004602616 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 6.56215 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631522 -1.232546 1.554494 2 6 0 -0.298505 0.064059 1.713585 3 6 0 -1.769991 -0.797674 -0.558762 4 6 0 -1.402632 -1.672028 0.398116 5 1 0 -2.320435 -1.113553 -1.444783 6 1 0 0.275986 0.411133 2.572105 7 6 0 -1.431103 0.636573 -0.470094 8 6 0 -0.725980 1.094439 0.749502 9 6 0 -1.759200 1.430842 -1.473980 10 6 0 -0.505862 2.370551 1.020111 11 8 0 0.981092 -1.086336 -1.414309 12 16 0 1.687395 -0.419341 -0.390983 13 8 0 2.295738 0.845297 -0.240039 14 1 0 -0.337646 -1.993493 2.276002 15 1 0 -1.650929 -2.729624 0.333466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348109 0.000000 3 C 2.439483 2.841024 0.000000 4 C 1.457726 2.442039 1.347243 0.000000 5 H 3.444162 3.930683 1.089864 2.133199 0.000000 6 H 2.135599 1.089750 3.930593 3.447251 5.020106 7 C 2.869128 2.525669 1.476404 2.466625 2.191774 8 C 2.464101 1.474407 2.526183 2.869611 3.497485 9 C 4.187715 3.763283 2.409154 3.641386 2.605722 10 C 3.644676 2.417397 3.758791 4.187304 4.637603 11 O 3.381670 3.569944 2.895470 3.051239 3.301780 12 S 3.134256 2.933715 3.482069 3.426393 4.201800 13 O 4.013307 3.340222 4.396714 4.519083 5.157282 14 H 1.089025 2.133393 3.393742 2.182656 4.306970 15 H 2.184341 3.396829 2.131356 1.088274 2.494412 6 7 8 9 10 6 H 0.000000 7 C 3.495704 0.000000 8 C 2.189229 1.481301 0.000000 9 C 4.642477 1.321476 2.474789 0.000000 10 C 2.619024 2.466467 1.322930 2.945233 0.000000 11 O 4.316373 3.111052 3.514534 3.721418 4.481907 12 S 3.385506 3.293363 3.068650 4.058950 3.819039 13 O 3.489420 3.739765 3.189364 4.278785 3.429772 14 H 2.499290 3.956506 3.466458 5.273448 4.544275 15 H 4.311480 3.467754 3.956270 4.537407 5.272044 11 12 13 14 15 11 O 0.000000 12 S 1.411007 0.000000 13 O 2.615035 1.411445 0.000000 14 H 4.022486 3.700210 4.617781 0.000000 15 H 3.561271 4.123911 5.355852 2.457651 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3276357 0.9957293 0.8945956 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.8162298002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000516 0.000089 0.000312 Rot= 1.000000 0.000050 -0.000021 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.281713227149 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.56D-02 Max=1.82D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.34D-03 Max=1.08D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.43D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.33D-04 Max=1.96D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.13D-05 Max=7.90D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.02D-05 Max=1.79D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.16D-06 Max=4.31D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.14D-06 Max=9.48D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.16D-07 Max=2.77D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 41 RMS=7.33D-08 Max=5.91D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 20 RMS=1.79D-08 Max=1.34D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.22D-09 Max=2.61D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595302 0.000123346 0.000372618 2 6 -0.000658665 0.000147294 0.000393437 3 6 -0.000930595 0.000150623 0.000543706 4 6 -0.000776178 0.000141527 0.000498937 5 1 -0.000106036 0.000022015 0.000074943 6 1 -0.000057209 0.000014063 0.000033810 7 6 -0.000512645 0.000058534 0.000267611 8 6 -0.000539410 0.000102429 0.000297147 9 6 0.000031666 -0.000088431 0.000058641 10 6 -0.000322293 0.000081307 0.000136456 11 8 0.002206428 -0.000377590 -0.001380784 12 16 0.002267632 -0.000412548 -0.001697387 13 8 0.000115893 0.000009278 0.000318046 14 1 -0.000044229 0.000011079 0.000028923 15 1 -0.000079056 0.000017074 0.000053897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002267632 RMS 0.000654954 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 = 0.000000056 at pt 68 Maximum DWI gradient std dev = 0.004659696 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 6.87466 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639577 -1.230676 1.559693 2 6 0 -0.307246 0.065974 1.718773 3 6 0 -1.782082 -0.795815 -0.551498 4 6 0 -1.413115 -1.670013 0.404763 5 1 0 -2.337486 -1.110955 -1.434652 6 1 0 0.267298 0.413309 2.577131 7 6 0 -1.437648 0.637196 -0.466247 8 6 0 -0.733134 1.095726 0.753439 9 6 0 -1.759066 1.429970 -1.473445 10 6 0 -0.510479 2.371763 1.022127 11 8 0 1.002883 -1.090187 -1.428352 12 16 0 1.698860 -0.421731 -0.399500 13 8 0 2.297114 0.845917 -0.236764 14 1 0 -0.345055 -1.991595 2.280903 15 1 0 -1.663906 -2.727170 0.342104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.439580 2.841117 0.000000 4 C 1.457821 2.441970 1.347143 0.000000 5 H 3.444319 3.930792 1.089839 2.133180 0.000000 6 H 2.135483 1.089735 3.930681 3.447202 5.020228 7 C 2.868850 2.525552 1.476286 2.466267 2.191700 8 C 2.463929 1.474327 2.526079 2.869367 3.497303 9 C 4.187149 3.762780 2.409280 3.641049 2.606218 10 C 3.644614 2.417288 3.758565 4.187105 4.637137 11 O 3.412598 3.599658 2.934545 3.087646 3.340440 12 S 3.156123 2.957938 3.504282 3.448106 4.223583 13 O 4.020404 3.348899 4.408421 4.528494 5.171441 14 H 1.088983 2.133310 3.393734 2.182675 4.307048 15 H 2.184323 3.396674 2.131344 1.088303 2.494540 6 7 8 9 10 6 H 0.000000 7 C 3.495586 0.000000 8 C 2.189158 1.481291 0.000000 9 C 4.641865 1.321456 2.474523 0.000000 10 C 2.618877 2.466500 1.322890 2.945135 0.000000 11 O 4.341138 3.140969 3.542906 3.739196 4.503355 12 S 3.406904 3.311112 3.089747 4.066866 3.834815 13 O 3.496471 3.747623 3.197704 4.280548 3.434471 14 H 2.499258 3.956152 3.466310 5.272728 4.544313 15 H 4.311323 3.467504 3.956017 4.537300 5.271807 11 12 13 14 15 11 O 0.000000 12 S 1.410586 0.000000 13 O 2.615992 1.411142 0.000000 14 H 4.048215 3.718417 4.622897 0.000000 15 H 3.595274 4.144058 5.365792 2.457515 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3257278 0.9861343 0.8874863 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.3652587834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000504 0.000091 0.000309 Rot= 1.000000 0.000053 -0.000018 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.281404968828 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.56D-02 Max=1.82D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.36D-03 Max=1.09D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.44D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.33D-04 Max=1.97D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.14D-05 Max=7.90D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.01D-05 Max=1.79D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.16D-06 Max=4.33D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.13D-06 Max=9.35D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.13D-07 Max=2.76D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 41 RMS=7.23D-08 Max=5.93D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 19 RMS=1.77D-08 Max=1.26D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.21D-09 Max=2.60D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000569617 0.000123219 0.000360713 2 6 -0.000584992 0.000138490 0.000351469 3 6 -0.000804137 0.000133733 0.000476935 4 6 -0.000721096 0.000135543 0.000469810 5 1 -0.000089277 0.000018300 0.000062659 6 1 -0.000048588 0.000012993 0.000028906 7 6 -0.000450320 0.000052697 0.000236804 8 6 -0.000488168 0.000095274 0.000266981 9 6 0.000005304 -0.000074728 0.000062606 10 6 -0.000337017 0.000082318 0.000147833 11 8 0.001988371 -0.000318625 -0.001256319 12 16 0.002134695 -0.000410074 -0.001571366 13 8 0.000083208 -0.000017452 0.000282548 14 1 -0.000044236 0.000011318 0.000029444 15 1 -0.000074131 0.000016994 0.000050978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134695 RMS 0.000601471 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004860190 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31251 NET REACTION COORDINATE UP TO THIS POINT = 7.18717 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648004 -1.228654 1.565185 2 6 0 -0.315826 0.067962 1.723900 3 6 0 -1.793529 -0.794018 -0.544514 4 6 0 -1.423729 -1.667907 0.411590 5 1 0 -2.353119 -1.108576 -1.425203 6 1 0 0.259065 0.415539 2.581908 7 6 0 -1.443966 0.637825 -0.462520 8 6 0 -0.740257 1.097076 0.757350 9 6 0 -1.759227 1.429161 -1.472763 10 6 0 -0.515694 2.373067 1.024451 11 8 0 1.024361 -1.093755 -1.442352 12 16 0 1.710670 -0.424357 -0.408165 13 8 0 2.298304 0.846355 -0.233553 14 1 0 -0.353122 -1.989466 2.286298 15 1 0 -1.677142 -2.724585 0.351005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347867 0.000000 3 C 2.439665 2.841182 0.000000 4 C 1.457901 2.441894 1.347059 0.000000 5 H 3.444453 3.930859 1.089817 2.133172 0.000000 6 H 2.135386 1.089719 3.930736 3.447148 5.020296 7 C 2.868604 2.525446 1.476175 2.465944 2.191629 8 C 2.463763 1.474258 2.525959 2.869114 3.497108 9 C 4.186637 3.762303 2.409429 3.640766 2.606737 10 C 3.644489 2.417166 3.758316 4.186837 4.636677 11 O 3.443877 3.629166 2.972618 3.124083 3.377557 12 S 3.178734 2.982410 3.526279 3.470283 4.244632 13 O 4.027636 3.357260 4.419345 4.537758 5.184353 14 H 1.088942 2.133235 3.393724 2.182689 4.307110 15 H 2.184300 3.396519 2.131335 1.088328 2.494663 6 7 8 9 10 6 H 0.000000 7 C 3.495464 0.000000 8 C 2.189098 1.481283 0.000000 9 C 4.641259 1.321436 2.474264 0.000000 10 C 2.618748 2.466543 1.322848 2.945065 0.000000 11 O 4.365583 3.170344 3.571037 3.756913 4.525013 12 S 3.428282 3.329101 3.111306 4.075424 3.851580 13 O 3.502987 3.755062 3.205870 4.282390 3.439769 14 H 2.499242 3.955831 3.466164 5.272066 4.544270 15 H 4.311172 3.467275 3.955750 4.537232 5.271485 11 12 13 14 15 11 O 0.000000 12 S 1.410197 0.000000 13 O 2.616897 1.410855 0.000000 14 H 4.074628 3.737504 4.628347 0.000000 15 H 3.629581 4.164692 5.375638 2.457394 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3238921 0.9765587 0.8803728 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9193836996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000493 0.000093 0.000307 Rot= 1.000000 0.000055 -0.000015 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.281123689539 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.56D-02 Max=1.82D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.37D-03 Max=1.09D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.24D-03 Max=1.45D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.32D-04 Max=1.97D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.14D-05 Max=7.89D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.01D-05 Max=1.79D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.16D-06 Max=4.36D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.12D-06 Max=9.21D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.09D-07 Max=2.76D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 41 RMS=7.15D-08 Max=5.95D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 18 RMS=1.75D-08 Max=1.25D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.19D-09 Max=2.59D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541449 0.000122099 0.000347737 2 6 -0.000528569 0.000131497 0.000320123 3 6 -0.000694178 0.000117885 0.000419041 4 6 -0.000662691 0.000128284 0.000438031 5 1 -0.000075040 0.000015071 0.000052365 6 1 -0.000042746 0.000012244 0.000025576 7 6 -0.000396975 0.000047819 0.000211138 8 6 -0.000445565 0.000089664 0.000242996 9 6 -0.000011754 -0.000063520 0.000064468 10 6 -0.000342333 0.000082787 0.000152802 11 8 0.001784979 -0.000266583 -0.001143019 12 16 0.002011436 -0.000402588 -0.001457665 13 8 0.000056816 -0.000042611 0.000249380 14 1 -0.000043591 0.000011441 0.000029530 15 1 -0.000068340 0.000016512 0.000047498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011436 RMS 0.000552928 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005206411 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31251 NET REACTION COORDINATE UP TO THIS POINT = 7.49968 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656764 -1.226486 1.570962 2 6 0 -0.324386 0.070047 1.729065 3 6 0 -1.804341 -0.792292 -0.537801 4 6 0 -1.434349 -1.665738 0.418535 5 1 0 -2.367400 -1.106421 -1.416404 6 1 0 0.250989 0.417875 2.586625 7 6 0 -1.450080 0.638462 -0.458883 8 6 0 -0.747402 1.098496 0.761278 9 6 0 -1.759611 1.428406 -1.471955 10 6 0 -0.521430 2.374474 1.027031 11 8 0 1.045437 -1.097026 -1.456291 12 16 0 1.722827 -0.427214 -0.416997 13 8 0 2.299328 0.846589 -0.230424 14 1 0 -0.361785 -1.987114 2.292168 15 1 0 -1.690410 -2.721917 0.360047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347765 0.000000 3 C 2.439742 2.841228 0.000000 4 C 1.457967 2.441814 1.346989 0.000000 5 H 3.444568 3.930898 1.089796 2.133172 0.000000 6 H 2.135301 1.089702 3.930766 3.447088 5.020327 7 C 2.868389 2.525350 1.476071 2.465653 2.191561 8 C 2.463604 1.474198 2.525828 2.868859 3.496906 9 C 4.186176 3.761853 2.409594 3.640532 2.607266 10 C 3.644323 2.417035 3.758054 4.186526 4.636228 11 O 3.475416 3.658547 3.009605 3.160340 3.413084 12 S 3.202073 3.007313 3.548069 3.492824 4.264985 13 O 4.034987 3.365485 4.429505 4.546788 5.196071 14 H 1.088901 2.133166 3.393714 2.182699 4.307159 15 H 2.184274 3.396365 2.131329 1.088348 2.494779 6 7 8 9 10 6 H 0.000000 7 C 3.495341 0.000000 8 C 2.189045 1.481276 0.000000 9 C 4.640663 1.321415 2.474013 0.000000 10 C 2.618634 2.466590 1.322803 2.945007 0.000000 11 O 4.389902 3.199117 3.598917 3.774433 4.546787 12 S 3.449960 3.347351 3.133393 4.084561 3.869284 13 O 3.509310 3.762123 3.213954 4.284262 3.445621 14 H 2.499234 3.955542 3.466022 5.271463 4.544173 15 H 4.311029 3.467066 3.955477 4.537201 5.271108 11 12 13 14 15 11 O 0.000000 12 S 1.409836 0.000000 13 O 2.617753 1.410580 0.000000 14 H 4.101644 3.757456 4.634099 0.000000 15 H 3.663907 4.185648 5.385249 2.457289 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3221191 0.9670136 0.8732653 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.4786623133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000483 0.000095 0.000306 Rot= 1.000000 0.000056 -0.000011 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.280866755747 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.56D-02 Max=1.82D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.39D-03 Max=1.10D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.23D-03 Max=1.46D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.31D-04 Max=1.98D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.15D-05 Max=7.88D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.01D-05 Max=1.80D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.17D-06 Max=4.39D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.11D-06 Max=9.07D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.06D-07 Max=2.77D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 41 RMS=7.06D-08 Max=5.96D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 17 RMS=1.73D-08 Max=1.29D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.17D-09 Max=2.57D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512394 0.000120253 0.000334407 2 6 -0.000485856 0.000126187 0.000297149 3 6 -0.000598138 0.000103084 0.000368696 4 6 -0.000603109 0.000120199 0.000405093 5 1 -0.000062862 0.000012249 0.000043728 6 1 -0.000039022 0.000011791 0.000023529 7 6 -0.000351060 0.000043748 0.000189728 8 6 -0.000410011 0.000085254 0.000223907 9 6 -0.000021787 -0.000054594 0.000064863 10 6 -0.000340278 0.000082741 0.000153121 11 8 0.001597044 -0.000220867 -0.001040830 12 16 0.001896346 -0.000391126 -0.001355087 13 8 0.000035721 -0.000066076 0.000218676 14 1 -0.000042535 0.000011489 0.000029330 15 1 -0.000062059 0.000015668 0.000043690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896346 RMS 0.000508913 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 = 0.000000047 at pt 35 Maximum DWI gradient std dev = 0.005692205 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31251 NET REACTION COORDINATE UP TO THIS POINT = 7.81220 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665824 -1.224176 1.577022 2 6 0 -0.333055 0.072256 1.734355 3 6 0 -1.814516 -0.790646 -0.531353 4 6 0 -1.444865 -1.663529 0.425546 5 1 0 -2.380367 -1.104494 -1.408237 6 1 0 0.242789 0.420368 2.591461 7 6 0 -1.456005 0.639104 -0.455311 8 6 0 -0.754617 1.099995 0.765263 9 6 0 -1.760152 1.427693 -1.471037 10 6 0 -0.527611 2.375990 1.029822 11 8 0 1.066034 -1.099987 -1.470161 12 16 0 1.735327 -0.430292 -0.426013 13 8 0 2.300209 0.846600 -0.227389 14 1 0 -0.371001 -1.984542 2.298507 15 1 0 -1.703499 -2.719211 0.369121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347674 0.000000 3 C 2.439812 2.841260 0.000000 4 C 1.458023 2.441731 1.346931 0.000000 5 H 3.444670 3.930917 1.089776 2.133177 0.000000 6 H 2.135226 1.089683 3.930780 3.447026 5.020332 7 C 2.868201 2.525266 1.475974 2.465391 2.191495 8 C 2.463455 1.474145 2.525693 2.868609 3.496704 9 C 4.185765 3.761430 2.409771 3.640342 2.607793 10 C 3.644136 2.416901 3.757789 4.186194 4.635796 11 O 3.507148 3.687889 3.045427 3.196232 3.446960 12 S 3.226132 3.032812 3.569642 3.515629 4.284653 13 O 4.042446 3.373741 4.438912 4.555508 5.206627 14 H 1.088860 2.133102 3.393704 2.182708 4.307201 15 H 2.184244 3.396214 2.131323 1.088366 2.494887 6 7 8 9 10 6 H 0.000000 7 C 3.495220 0.000000 8 C 2.188998 1.481271 0.000000 9 C 4.640083 1.321393 2.473767 0.000000 10 C 2.618529 2.466639 1.322757 2.944949 0.000000 11 O 4.414294 3.227234 3.626543 3.791635 4.568593 12 S 3.472238 3.365868 3.156064 4.094211 3.887874 13 O 3.515760 3.768839 3.222038 4.286124 3.451982 14 H 2.499230 3.955283 3.465886 5.270915 4.544043 15 H 4.310892 3.466875 3.955205 4.537203 5.270704 11 12 13 14 15 11 O 0.000000 12 S 1.409500 0.000000 13 O 2.618563 1.410318 0.000000 14 H 4.129209 3.778269 4.640138 0.000000 15 H 3.697994 4.206771 5.394489 2.457197 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3203999 0.9575101 0.8661745 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.0431365543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000474 0.000097 0.000306 Rot= 1.000000 0.000058 -0.000007 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.280631753284 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.56D-02 Max=1.81D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.40D-03 Max=1.10D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.23D-03 Max=1.47D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.31D-04 Max=1.98D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.14D-05 Max=7.91D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.00D-05 Max=1.80D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.17D-06 Max=4.42D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.10D-06 Max=8.90D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.03D-07 Max=2.77D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 41 RMS=6.97D-08 Max=5.97D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 17 RMS=1.71D-08 Max=1.28D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.16D-09 Max=2.56D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483757 0.000117913 0.000321325 2 6 -0.000453696 0.000122334 0.000280571 3 6 -0.000513743 0.000089290 0.000324724 4 6 -0.000544171 0.000111680 0.000372292 5 1 -0.000052344 0.000009756 0.000036443 6 1 -0.000036841 0.000011588 0.000022466 7 6 -0.000311179 0.000040293 0.000171749 8 6 -0.000380027 0.000081718 0.000208546 9 6 -0.000026811 -0.000047590 0.000064323 10 6 -0.000332726 0.000082246 0.000150295 11 8 0.001424972 -0.000181037 -0.000949583 12 16 0.001788233 -0.000376323 -0.001262422 13 8 0.000018983 -0.000087898 0.000190551 14 1 -0.000041274 0.000011493 0.000028958 15 1 -0.000055617 0.000014536 0.000039761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788233 RMS 0.000469070 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 = 0.000000043 at pt 35 Maximum DWI gradient std dev = 0.006314985 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31251 NET REACTION COORDINATE UP TO THIS POINT = 8.12471 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675167 -1.221724 1.583369 2 6 0 -0.341950 0.074610 1.739852 3 6 0 -1.824038 -0.789092 -0.525167 4 6 0 -1.455174 -1.661305 0.432576 5 1 0 -2.392027 -1.102810 -1.400691 6 1 0 0.234217 0.423063 2.596579 7 6 0 -1.461747 0.639751 -0.451782 8 6 0 -0.761938 1.101583 0.769337 9 6 0 -1.760794 1.427012 -1.470022 10 6 0 -0.534166 2.377621 1.032788 11 8 0 1.086086 -1.102630 -1.483962 12 16 0 1.748156 -0.433580 -0.435226 13 8 0 2.300965 0.846366 -0.224457 14 1 0 -0.380748 -1.981748 2.305318 15 1 0 -1.716225 -2.716511 0.378131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347591 0.000000 3 C 2.439877 2.841281 0.000000 4 C 1.458070 2.441647 1.346881 0.000000 5 H 3.444759 3.930922 1.089758 2.133185 0.000000 6 H 2.135157 1.089664 3.930780 3.446961 5.020320 7 C 2.868037 2.525192 1.475884 2.465156 2.191431 8 C 2.463317 1.474098 2.525559 2.868368 3.496507 9 C 4.185401 3.761037 2.409952 3.640190 2.608306 10 C 3.643941 2.416764 3.757535 4.185862 4.635394 11 O 3.539027 3.717278 3.080002 3.231599 3.479110 12 S 3.250905 3.059046 3.590968 3.538603 4.303616 13 O 4.050011 3.382177 4.447561 4.563846 5.216032 14 H 1.088821 2.133041 3.393695 2.182714 4.307236 15 H 2.184214 3.396067 2.131318 1.088380 2.494985 6 7 8 9 10 6 H 0.000000 7 C 3.495104 0.000000 8 C 2.188956 1.481267 0.000000 9 C 4.639528 1.321371 2.473528 0.000000 10 C 2.618426 2.466688 1.322710 2.944882 0.000000 11 O 4.438945 3.254648 3.653916 3.808412 4.590359 12 S 3.495381 3.384641 3.179351 4.104307 3.907290 13 O 3.522624 3.775231 3.230192 4.287945 3.458811 14 H 2.499226 3.955050 3.465757 5.270423 4.543894 15 H 4.310761 3.466701 3.954940 4.537229 5.270297 11 12 13 14 15 11 O 0.000000 12 S 1.409188 0.000000 13 O 2.619326 1.410065 0.000000 14 H 4.157294 3.799952 4.646458 0.000000 15 H 3.731615 4.227914 5.403242 2.457118 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3187258 0.9480598 0.8591117 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.6128879053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000465 0.000099 0.000307 Rot= 1.000000 0.000059 -0.000002 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.280416450011 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.56D-02 Max=1.81D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.42D-03 Max=1.10D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.23D-03 Max=1.47D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.30D-04 Max=1.98D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.14D-05 Max=7.97D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.00D-05 Max=1.81D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.18D-06 Max=4.45D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.10D-06 Max=8.70D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=3.00D-07 Max=2.77D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 41 RMS=6.89D-08 Max=5.97D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 16 RMS=1.69D-08 Max=1.18D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.55D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456494 0.000115280 0.000308954 2 6 -0.000429363 0.000119628 0.000268654 3 6 -0.000439095 0.000076437 0.000286123 4 6 -0.000487319 0.000103066 0.000340621 5 1 -0.000043158 0.000007536 0.000030265 6 1 -0.000035749 0.000011576 0.000022090 7 6 -0.000276117 0.000037305 0.000156557 8 6 -0.000354289 0.000078736 0.000196031 9 6 -0.000028470 -0.000042121 0.000063231 10 6 -0.000321346 0.000081366 0.000145412 11 8 0.001268983 -0.000146485 -0.000868564 12 16 0.001685796 -0.000358984 -0.001178855 13 8 0.000005855 -0.000108023 0.000165099 14 1 -0.000039969 0.000011479 0.000028498 15 1 -0.000049267 0.000013203 0.000035885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685796 RMS 0.000433059 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 = 0.000000040 at pt 37 Maximum DWI gradient std dev = 0.007065111 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31251 NET REACTION COORDINATE UP TO THIS POINT = 8.43722 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684779 -1.219128 1.590012 2 6 0 -0.351166 0.077129 1.745626 3 6 0 -1.832878 -0.787644 -0.519249 4 6 0 -1.465188 -1.659088 0.439586 5 1 0 -2.402362 -1.101387 -1.393771 6 1 0 0.225061 0.426003 2.602116 7 6 0 -1.467304 0.640398 -0.448283 8 6 0 -0.769390 1.103264 0.773526 9 6 0 -1.761495 1.426351 -1.468916 10 6 0 -0.541027 2.379370 1.035895 11 8 0 1.105539 -1.104951 -1.497699 12 16 0 1.761286 -0.437064 -0.444648 13 8 0 2.301615 0.845867 -0.221634 14 1 0 -0.391020 -1.978726 2.312619 15 1 0 -1.728429 -2.713856 0.387000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347515 0.000000 3 C 2.439937 2.841296 0.000000 4 C 1.458109 2.441564 1.346839 0.000000 5 H 3.444839 3.930919 1.089741 2.133196 0.000000 6 H 2.135093 1.089645 3.930772 3.446894 5.020297 7 C 2.867896 2.525128 1.475799 2.464945 2.191369 8 C 2.463192 1.474056 2.525431 2.868142 3.496321 9 C 4.185082 3.760679 2.410132 3.640070 2.608796 10 C 3.643748 2.416625 3.757303 4.185546 4.635031 11 O 3.571027 3.746794 3.113253 3.266310 3.509442 12 S 3.276385 3.086122 3.611992 3.561650 4.321820 13 O 4.057686 3.390917 4.455442 4.571741 5.224280 14 H 1.088781 2.132982 3.393687 2.182718 4.307267 15 H 2.184182 3.395927 2.131312 1.088392 2.495073 6 7 8 9 10 6 H 0.000000 7 C 3.494996 0.000000 8 C 2.188917 1.481265 0.000000 9 C 4.639008 1.321348 2.473297 0.000000 10 C 2.618317 2.466738 1.322661 2.944802 0.000000 11 O 4.464028 3.281317 3.681037 3.824683 4.612024 12 S 3.519608 3.403635 3.203260 4.114781 3.927461 13 O 3.530145 3.781314 3.238467 4.289701 3.466067 14 H 2.499217 3.954842 3.465636 5.269986 4.543735 15 H 4.310635 3.466541 3.954689 4.537271 5.269909 11 12 13 14 15 11 O 0.000000 12 S 1.408898 0.000000 13 O 2.620044 1.409823 0.000000 14 H 4.185893 3.822521 4.653069 0.000000 15 H 3.764577 4.248945 5.411406 2.457048 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3170899 0.9386760 0.8520897 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.1880780971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000457 0.000101 0.000309 Rot= 1.000000 0.000060 0.000004 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.280218786126 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.56D-02 Max=1.80D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.43D-03 Max=1.11D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.23D-03 Max=1.47D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.30D-04 Max=1.98D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.13D-05 Max=8.02D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=2.00D-05 Max=1.81D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.18D-06 Max=4.47D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.09D-06 Max=8.60D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.97D-07 Max=2.77D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 41 RMS=6.81D-08 Max=5.96D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 16 RMS=1.67D-08 Max=1.16D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.54D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000431179 0.000112511 0.000297508 2 6 -0.000410617 0.000117745 0.000259978 3 6 -0.000372685 0.000064451 0.000252106 4 6 -0.000433572 0.000094629 0.000310797 5 1 -0.000035041 0.000005552 0.000025014 6 1 -0.000035386 0.000011686 0.000022135 7 6 -0.000244915 0.000034585 0.000143596 8 6 -0.000331721 0.000076061 0.000185565 9 6 -0.000028003 -0.000037795 0.000061862 10 6 -0.000307449 0.000080147 0.000139319 11 8 0.001128840 -0.000116675 -0.000796974 12 16 0.001587951 -0.000339691 -0.001103429 13 8 -0.000004303 -0.000126437 0.000142341 14 1 -0.000038731 0.000011471 0.000027998 15 1 -0.000043189 0.000011763 0.000032187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587951 RMS 0.000400522 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 = 0.000000036 at pt 43 Maximum DWI gradient std dev = 0.007928296 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31251 NET REACTION COORDINATE UP TO THIS POINT = 8.74973 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694659 -1.216388 1.596963 2 6 0 -0.360780 0.079831 1.751732 3 6 0 -1.841002 -0.786315 -0.513604 4 6 0 -1.474834 -1.656895 0.446548 5 1 0 -2.411333 -1.100246 -1.387487 6 1 0 0.215154 0.429221 2.608184 7 6 0 -1.472664 0.641041 -0.444802 8 6 0 -0.776983 1.105041 0.777847 9 6 0 -1.762219 1.425702 -1.467723 10 6 0 -0.548132 2.381235 1.039116 11 8 0 1.124357 -1.106949 -1.511385 12 16 0 1.774678 -0.440722 -0.454284 13 8 0 2.302176 0.845084 -0.218922 14 1 0 -0.401828 -1.975470 2.320431 15 1 0 -1.739981 -2.711279 0.395666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347446 0.000000 3 C 2.439992 2.841305 0.000000 4 C 1.458141 2.441483 1.346803 0.000000 5 H 3.444910 3.930909 1.089726 2.133207 0.000000 6 H 2.135030 1.089625 3.930758 3.446826 5.020268 7 C 2.867777 2.525076 1.475721 2.464756 2.191309 8 C 2.463080 1.474020 2.525314 2.867935 3.496150 9 C 4.184809 3.760358 2.410305 3.639976 2.609253 10 C 3.643563 2.416481 3.757103 4.185261 4.634720 11 O 3.603141 3.776507 3.145111 3.300263 3.537867 12 S 3.302559 3.114107 3.632643 3.584676 4.339185 13 O 4.065479 3.400062 4.462535 4.579143 5.231350 14 H 1.088743 2.132924 3.393681 2.182721 4.307295 15 H 2.184151 3.395793 2.131306 1.088401 2.495150 6 7 8 9 10 6 H 0.000000 7 C 3.494899 0.000000 8 C 2.188881 1.481263 0.000000 9 C 4.638533 1.321325 2.473074 0.000000 10 C 2.618193 2.466789 1.322613 2.944707 0.000000 11 O 4.489689 3.307202 3.707907 3.840384 4.633541 12 S 3.545085 3.422796 3.227771 4.125559 3.948307 13 O 3.538521 3.787093 3.246898 4.291378 3.473711 14 H 2.499201 3.954660 3.465524 5.269606 4.543572 15 H 4.310514 3.466395 3.954457 4.537326 5.269557 11 12 13 14 15 11 O 0.000000 12 S 1.408630 0.000000 13 O 2.620716 1.409591 0.000000 14 H 4.215019 3.845995 4.659987 0.000000 15 H 3.796729 4.269739 5.418899 2.456988 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3154864 0.9293738 0.8451223 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.7689577431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000448 0.000103 0.000312 Rot= 1.000000 0.000061 0.000009 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.280036882702 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.56D-02 Max=1.79D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.44D-03 Max=1.11D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.23D-03 Max=1.48D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.29D-04 Max=1.98D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.12D-05 Max=8.07D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.99D-05 Max=1.82D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.18D-06 Max=4.49D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.09D-06 Max=8.94D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.94D-07 Max=2.76D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 41 RMS=6.73D-08 Max=5.95D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 14 RMS=1.64D-08 Max=1.13D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=2.52D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000408049 0.000109689 0.000287000 2 6 -0.000395680 0.000116378 0.000253396 3 6 -0.000313356 0.000053263 0.000222054 4 6 -0.000383555 0.000086584 0.000283263 5 1 -0.000027795 0.000003785 0.000020569 6 1 -0.000035490 0.000011851 0.000022368 7 6 -0.000216805 0.000032015 0.000132425 8 6 -0.000311468 0.000073496 0.000176529 9 6 -0.000026291 -0.000034317 0.000060378 10 6 -0.000292031 0.000078594 0.000132572 11 8 0.001003938 -0.000091070 -0.000733894 12 16 0.001493683 -0.000319032 -0.001035100 13 8 -0.000011984 -0.000143026 0.000122224 14 1 -0.000037622 0.000011482 0.000027462 15 1 -0.000037495 0.000010306 0.000028755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493683 RMS 0.000371079 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 = 0.000000032 at pt 45 Maximum DWI gradient std dev = 0.008870348 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 9.06223 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704805 -1.213502 1.604236 2 6 0 -0.370843 0.082725 1.758211 3 6 0 -1.848371 -0.785122 -0.508241 4 6 0 -1.484053 -1.654744 0.453440 5 1 0 -2.418894 -1.099410 -1.381853 6 1 0 0.204367 0.432743 2.614866 7 6 0 -1.477810 0.641673 -0.441336 8 6 0 -0.784718 1.106915 0.782309 9 6 0 -1.762943 1.425057 -1.466446 10 6 0 -0.555423 2.383213 1.042430 11 8 0 1.142517 -1.108629 -1.525033 12 16 0 1.788279 -0.444531 -0.464136 13 8 0 2.302663 0.844001 -0.216318 14 1 0 -0.413190 -1.971972 2.328780 15 1 0 -1.750783 -2.708809 0.404084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347383 0.000000 3 C 2.440043 2.841311 0.000000 4 C 1.458168 2.441405 1.346773 0.000000 5 H 3.444974 3.930897 1.089712 2.133219 0.000000 6 H 2.134969 1.089605 3.930741 3.446756 5.020235 7 C 2.867678 2.525035 1.475648 2.464588 2.191251 8 C 2.462983 1.473988 2.525209 2.867749 3.495998 9 C 4.184583 3.760081 2.410466 3.639906 2.609667 10 C 3.643392 2.416332 3.756946 4.185016 4.634473 11 O 3.635371 3.806478 3.175521 3.333387 3.564300 12 S 3.329407 3.143030 3.652830 3.607592 4.355614 13 O 4.073401 3.409683 4.468819 4.586013 5.237215 14 H 1.088706 2.132867 3.393677 2.182723 4.307320 15 H 2.184119 3.395666 2.131298 1.088409 2.495216 6 7 8 9 10 6 H 0.000000 7 C 3.494816 0.000000 8 C 2.188849 1.481261 0.000000 9 C 4.638114 1.321303 2.472861 0.000000 10 C 2.618047 2.466844 1.322564 2.944593 0.000000 11 O 4.516052 3.332277 3.734528 3.855476 4.654872 12 S 3.571924 3.442048 3.252833 4.136564 3.969738 13 O 3.547898 3.792564 3.255503 4.292971 3.481706 14 H 2.499176 3.954504 3.465422 5.269286 4.543409 15 H 4.310397 3.466263 3.954249 4.537386 5.269256 11 12 13 14 15 11 O 0.000000 12 S 1.408381 0.000000 13 O 2.621343 1.409368 0.000000 14 H 4.244697 3.870390 4.667235 0.000000 15 H 3.827957 4.290189 5.425659 2.456936 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139122 0.9201694 0.8382236 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.3558511599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000440 0.000104 0.000315 Rot= 1.000000 0.000062 0.000015 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279869058306 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.78D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.45D-03 Max=1.11D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.22D-03 Max=1.49D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.28D-04 Max=1.97D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.10D-05 Max=8.12D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.99D-05 Max=1.82D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.18D-06 Max=4.52D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.08D-06 Max=9.28D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.91D-07 Max=2.76D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 40 RMS=6.65D-08 Max=5.94D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 14 RMS=1.63D-08 Max=1.12D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=2.51D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387047 0.000106854 0.000277274 2 6 -0.000383135 0.000115249 0.000247958 3 6 -0.000260276 0.000042830 0.000195500 4 6 -0.000337539 0.000079073 0.000258209 5 1 -0.000021262 0.000002228 0.000016851 6 1 -0.000035867 0.000012014 0.000022583 7 6 -0.000191294 0.000029462 0.000122688 8 6 -0.000292873 0.000070903 0.000168473 9 6 -0.000023868 -0.000031439 0.000058841 10 6 -0.000275779 0.000076699 0.000125534 11 8 0.000893389 -0.000069095 -0.000678266 12 16 0.001402067 -0.000297476 -0.000972788 13 8 -0.000017606 -0.000157739 0.000104618 14 1 -0.000036666 0.000011526 0.000026879 15 1 -0.000032244 0.000008911 0.000025644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402067 RMS 0.000344322 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 = 0.000000028 at pt 47 Maximum DWI gradient std dev = 0.009867604 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 9.37473 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715219 -1.210469 1.611841 2 6 0 -0.381391 0.085818 1.765088 3 6 0 -1.854949 -0.784079 -0.503165 4 6 0 -1.492800 -1.652647 0.460250 5 1 0 -2.424999 -1.098902 -1.376878 6 1 0 0.192616 0.436589 2.622219 7 6 0 -1.482720 0.642287 -0.437882 8 6 0 -0.792583 1.108883 0.786916 9 6 0 -1.763644 1.424410 -1.465086 10 6 0 -0.562847 2.385300 1.045815 11 8 0 1.160015 -1.109997 -1.538664 12 16 0 1.802028 -0.448464 -0.474198 13 8 0 2.303093 0.842603 -0.213816 14 1 0 -0.425124 -1.968226 2.337686 15 1 0 -1.760763 -2.706467 0.412229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347326 0.000000 3 C 2.440091 2.841314 0.000000 4 C 1.458189 2.441330 1.346748 0.000000 5 H 3.445031 3.930884 1.089700 2.133230 0.000000 6 H 2.134907 1.089586 3.930722 3.446686 5.020201 7 C 2.867600 2.525007 1.475580 2.464440 2.191196 8 C 2.462901 1.473961 2.525121 2.867588 3.495869 9 C 4.184407 3.759850 2.410613 3.639857 2.610033 10 C 3.643235 2.416174 3.756838 4.184820 4.634298 11 O 3.667735 3.836754 3.204448 3.365644 3.588680 12 S 3.356895 3.172881 3.672459 3.630309 4.371001 13 O 4.081462 3.419830 4.474274 4.592324 5.241851 14 H 1.088670 2.132811 3.393676 2.182725 4.307344 15 H 2.184088 3.395549 2.131288 1.088415 2.495271 6 7 8 9 10 6 H 0.000000 7 C 3.494750 0.000000 8 C 2.188820 1.481260 0.000000 9 C 4.637759 1.321281 2.472656 0.000000 10 C 2.617871 2.466905 1.322516 2.944460 0.000000 11 O 4.543208 3.356526 3.760902 3.869937 4.675991 12 S 3.600184 3.461303 3.278375 4.147714 3.991653 13 O 3.558378 3.797724 3.264288 4.294476 3.490014 14 H 2.499139 3.954373 3.465331 5.269031 4.543247 15 H 4.310284 3.466143 3.954068 4.537451 5.269016 11 12 13 14 15 11 O 0.000000 12 S 1.408153 0.000000 13 O 2.621926 1.409156 0.000000 14 H 4.274964 3.895712 4.674836 0.000000 15 H 3.858192 4.310198 5.431644 2.456891 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3123664 0.9110794 0.8314081 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.9491269566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000432 0.000106 0.000319 Rot= 1.000000 0.000063 0.000022 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279713844978 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.77D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.46D-03 Max=1.11D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.22D-03 Max=1.51D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.28D-04 Max=1.97D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.08D-05 Max=8.16D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.99D-05 Max=1.82D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.18D-06 Max=4.54D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.07D-06 Max=9.61D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.88D-07 Max=2.74D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 39 RMS=6.57D-08 Max=5.91D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 13 RMS=1.63D-08 Max=1.12D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=2.49D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000367928 0.000103975 0.000268039 2 6 -0.000371900 0.000114129 0.000242953 3 6 -0.000212760 0.000033137 0.000172086 4 6 -0.000295589 0.000072203 0.000235644 5 1 -0.000015344 0.000000891 0.000013828 6 1 -0.000036384 0.000012129 0.000022648 7 6 -0.000167964 0.000026869 0.000114090 8 6 -0.000275418 0.000068180 0.000161021 9 6 -0.000021097 -0.000029052 0.000057250 10 6 -0.000259163 0.000074454 0.000118404 11 8 0.000796064 -0.000050194 -0.000629005 12 16 0.001312283 -0.000275422 -0.000915356 13 8 -0.000021510 -0.000170534 0.000089333 14 1 -0.000035845 0.000011601 0.000026197 15 1 -0.000027446 0.000007633 0.000022869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312283 RMS 0.000319835 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 = 0.000000023 at pt 55 Maximum DWI gradient std dev = 0.010892487 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 9.68724 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725900 -1.207291 1.619785 2 6 0 -0.392436 0.089114 1.772376 3 6 0 -1.860708 -0.783199 -0.498378 4 6 0 -1.501045 -1.650616 0.466973 5 1 0 -2.429614 -1.098739 -1.372566 6 1 0 0.179851 0.440766 2.630272 7 6 0 -1.487372 0.642874 -0.434442 8 6 0 -0.800561 1.110939 0.791662 9 6 0 -1.764307 1.423756 -1.463644 10 6 0 -0.570356 2.387487 1.049254 11 8 0 1.176864 -1.111059 -1.552302 12 16 0 1.815853 -0.452492 -0.484458 13 8 0 2.303480 0.840879 -0.211406 14 1 0 -0.437649 -1.964228 2.347166 15 1 0 -1.769877 -2.704270 0.420088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347273 0.000000 3 C 2.440136 2.841316 0.000000 4 C 1.458206 2.441260 1.346726 0.000000 5 H 3.445082 3.930871 1.089689 2.133240 0.000000 6 H 2.134844 1.089568 3.930703 3.446615 5.020169 7 C 2.867542 2.524991 1.475517 2.464311 2.191144 8 C 2.462834 1.473938 2.525049 2.867453 3.495764 9 C 4.184284 3.759671 2.410743 3.639828 2.610346 10 C 3.643093 2.416005 3.756784 4.184676 4.634202 11 O 3.700258 3.867376 3.231887 3.397026 3.610975 12 S 3.384977 3.203620 3.691432 3.652743 4.385243 13 O 4.089670 3.430526 4.478889 4.598060 5.245244 14 H 1.088635 2.132754 3.393678 2.182726 4.307366 15 H 2.184058 3.395441 2.131277 1.088419 2.495314 6 7 8 9 10 6 H 0.000000 7 C 3.494703 0.000000 8 C 2.188795 1.481258 0.000000 9 C 4.637474 1.321260 2.472461 0.000000 10 C 2.617661 2.466972 1.322469 2.944309 0.000000 11 O 4.571227 3.379947 3.787037 3.883766 4.696882 12 S 3.629871 3.480463 3.304304 4.158926 4.013945 13 O 3.570017 3.802566 3.273247 4.295898 3.498599 14 H 2.499091 3.954269 3.465249 5.268845 4.543084 15 H 4.310175 3.466035 3.953917 4.537518 5.268842 11 12 13 14 15 11 O 0.000000 12 S 1.407944 0.000000 13 O 2.622465 1.408952 0.000000 14 H 4.305856 3.921953 4.682810 0.000000 15 H 3.887406 4.329684 5.436828 2.456853 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3108507 0.9021199 0.8246892 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.5491627830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000423 0.000107 0.000323 Rot= 1.000000 0.000065 0.000028 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279569996863 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.76D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.47D-03 Max=1.11D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.22D-03 Max=1.53D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.27D-04 Max=1.96D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.05D-05 Max=8.20D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.98D-05 Max=1.83D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.18D-06 Max=4.56D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.07D-06 Max=9.94D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.86D-07 Max=2.73D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 39 RMS=6.49D-08 Max=5.88D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 13 RMS=1.64D-08 Max=1.12D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.48D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350311 0.000100986 0.000258956 2 6 -0.000361140 0.000112836 0.000237782 3 6 -0.000170326 0.000024173 0.000151482 4 6 -0.000257540 0.000066009 0.000215451 5 1 -0.000009953 -0.000000220 0.000011465 6 1 -0.000036939 0.000012162 0.000022451 7 6 -0.000146571 0.000024213 0.000106406 8 6 -0.000258721 0.000065238 0.000153989 9 6 -0.000018135 -0.000027068 0.000055552 10 6 -0.000242485 0.000071867 0.000111228 11 8 0.000710611 -0.000033886 -0.000585131 12 16 0.001223675 -0.000253239 -0.000861608 13 8 -0.000023938 -0.000181295 0.000076156 14 1 -0.000035127 0.000011706 0.000025378 15 1 -0.000023099 0.000006516 0.000020442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223675 RMS 0.000297208 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 = 0.000000019 at pt 61 Maximum DWI gradient std dev = 0.011922924 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 9.99974 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736845 -1.203968 1.628071 2 6 0 -0.403981 0.092609 1.780074 3 6 0 -1.865630 -0.782492 -0.493878 4 6 0 -1.508769 -1.648658 0.473608 5 1 0 -2.432720 -1.098935 -1.368909 6 1 0 0.166050 0.445281 2.639032 7 6 0 -1.491746 0.643425 -0.431018 8 6 0 -0.808631 1.113077 0.796540 9 6 0 -1.764917 1.423086 -1.462124 10 6 0 -0.577906 2.389766 1.052729 11 8 0 1.193093 -1.111823 -1.565972 12 16 0 1.829682 -0.456587 -0.494901 13 8 0 2.303839 0.838821 -0.209077 14 1 0 -0.450774 -1.959976 2.357227 15 1 0 -1.778101 -2.702230 0.427662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347225 0.000000 3 C 2.440177 2.841316 0.000000 4 C 1.458218 2.441192 1.346708 0.000000 5 H 3.445128 3.930859 1.089682 2.133248 0.000000 6 H 2.134780 1.089551 3.930684 3.446543 5.020139 7 C 2.867505 2.524987 1.475459 2.464200 2.191093 8 C 2.462782 1.473919 2.524996 2.867343 3.495687 9 C 4.184214 3.759543 2.410854 3.639819 2.610602 10 C 3.642967 2.415825 3.756787 4.184586 4.634188 11 O 3.732969 3.898375 3.257857 3.427555 3.631186 12 S 3.413597 3.235178 3.709656 3.674818 4.398246 13 O 4.098031 3.441779 4.482660 4.603215 5.247389 14 H 1.088602 2.132698 3.393684 2.182726 4.307388 15 H 2.184029 3.395342 2.131265 1.088423 2.495345 6 7 8 9 10 6 H 0.000000 7 C 3.494676 0.000000 8 C 2.188774 1.481255 0.000000 9 C 4.637264 1.321239 2.472276 0.000000 10 C 2.617413 2.467046 1.322423 2.944138 0.000000 11 O 4.600157 3.402554 3.812944 3.896969 4.717537 12 S 3.660953 3.499427 3.330520 4.170112 4.036504 13 O 3.582840 3.807086 3.282370 4.297239 3.507427 14 H 2.499029 3.954192 3.465178 5.268731 4.542922 15 H 4.310070 3.465940 3.953796 4.537587 5.268738 11 12 13 14 15 11 O 0.000000 12 S 1.407754 0.000000 13 O 2.622962 1.408759 0.000000 14 H 4.337413 3.949087 4.691169 0.000000 15 H 3.915605 4.348578 5.441205 2.456819 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3093692 0.8933056 0.8180788 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.1563130276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000415 0.000108 0.000327 Rot= 1.000000 0.000066 0.000034 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279436488019 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.76D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.48D-03 Max=1.11D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.22D-03 Max=1.55D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.27D-04 Max=1.95D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.03D-05 Max=8.24D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.98D-05 Max=1.83D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.18D-06 Max=4.57D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.06D-06 Max=1.02D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.83D-07 Max=2.72D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 39 RMS=6.42D-08 Max=5.85D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 13 RMS=1.64D-08 Max=1.11D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.46D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333765 0.000097836 0.000249697 2 6 -0.000350222 0.000111250 0.000232067 3 6 -0.000132581 0.000015930 0.000133438 4 6 -0.000223135 0.000060485 0.000197404 5 1 -0.000005051 -0.000001103 0.000009727 6 1 -0.000037447 0.000012087 0.000021917 7 6 -0.000126916 0.000021467 0.000099406 8 6 -0.000242557 0.000062084 0.000147080 9 6 -0.000015059 -0.000025451 0.000053726 10 6 -0.000225883 0.000068908 0.000104099 11 8 0.000635681 -0.000019680 -0.000545620 12 16 0.001135732 -0.000231124 -0.000810491 13 8 -0.000025149 -0.000190096 0.000064822 14 1 -0.000034468 0.000011832 0.000024385 15 1 -0.000019179 0.000005573 0.000018343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135732 RMS 0.000276066 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 = 0.000000015 at pt 73 Maximum DWI gradient std dev = 0.012967883 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 10.31224 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748049 -1.200505 1.636695 2 6 0 -0.416015 0.096301 1.788174 3 6 0 -1.869706 -0.781965 -0.489655 4 6 0 -1.515963 -1.646779 0.480161 5 1 0 -2.434315 -1.099500 -1.365887 6 1 0 0.151217 0.450130 2.648489 7 6 0 -1.495824 0.643932 -0.427614 8 6 0 -0.816770 1.115288 0.801539 9 6 0 -1.765458 1.422394 -1.460531 10 6 0 -0.585459 2.392127 1.056225 11 8 0 1.208741 -1.112294 -1.579706 12 16 0 1.843435 -0.460722 -0.505506 13 8 0 2.304186 0.836421 -0.206815 14 1 0 -0.464501 -1.955471 2.367867 15 1 0 -1.785432 -2.700352 0.434966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347181 0.000000 3 C 2.440216 2.841315 0.000000 4 C 1.458226 2.441129 1.346693 0.000000 5 H 3.445169 3.930849 1.089676 2.133255 0.000000 6 H 2.134714 1.089536 3.930666 3.446472 5.020114 7 C 2.867488 2.524996 1.475405 2.464106 2.191045 8 C 2.462744 1.473903 2.524961 2.867259 3.495636 9 C 4.184199 3.759468 2.410947 3.639829 2.610800 10 C 3.642854 2.415632 3.756847 4.184550 4.634259 11 O 3.765905 3.929777 3.282402 3.457274 3.649348 12 S 3.442686 3.267469 3.727045 3.696462 4.409925 13 O 4.106547 3.453585 4.485593 4.607793 5.248298 14 H 1.088571 2.132642 3.393693 2.182727 4.307409 15 H 2.184000 3.395253 2.131252 1.088426 2.495365 6 7 8 9 10 6 H 0.000000 7 C 3.494669 0.000000 8 C 2.188757 1.481252 0.000000 9 C 4.637130 1.321220 2.472100 0.000000 10 C 2.617125 2.467130 1.322379 2.943950 0.000000 11 O 4.630028 3.424372 3.838639 3.909566 4.737959 12 S 3.693364 3.518093 3.356913 4.181185 4.059221 13 O 3.596839 3.811284 3.291642 4.298508 3.516467 14 H 2.498955 3.954142 3.465118 5.268689 4.542757 15 H 4.309969 3.465855 3.953706 4.537658 5.268704 11 12 13 14 15 11 O 0.000000 12 S 1.407583 0.000000 13 O 2.623418 1.408576 0.000000 14 H 4.369671 3.977074 4.699923 0.000000 15 H 3.942829 4.366819 5.444779 2.456789 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3079277 0.8846493 0.8115875 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 298.7708863096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000406 0.000109 0.000332 Rot= 1.000000 0.000067 0.000040 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279312498104 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.82D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.48D-03 Max=1.11D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.21D-03 Max=1.56D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.26D-04 Max=1.94D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=8.00D-05 Max=8.27D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.97D-05 Max=1.83D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.18D-06 Max=4.59D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.06D-06 Max=1.05D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.80D-07 Max=2.70D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 39 RMS=6.34D-08 Max=5.81D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 13 RMS=1.63D-08 Max=1.10D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.08D-09 Max=2.44D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317875 0.000094440 0.000239965 2 6 -0.000338712 0.000109282 0.000225502 3 6 -0.000099187 0.000008409 0.000117704 4 6 -0.000192068 0.000055612 0.000181251 5 1 -0.000000599 -0.000001759 0.000008579 6 1 -0.000037848 0.000011893 0.000021014 7 6 -0.000108853 0.000018648 0.000092926 8 6 -0.000226714 0.000058683 0.000140175 9 6 -0.000011904 -0.000024182 0.000051719 10 6 -0.000209463 0.000065598 0.000097006 11 8 0.000569856 -0.000007203 -0.000509631 12 16 0.001048145 -0.000209328 -0.000761040 13 8 -0.000025304 -0.000196875 0.000055097 14 1 -0.000033822 0.000011972 0.000023185 15 1 -0.000015652 0.000004812 0.000016548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048145 RMS 0.000256081 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 = 0.000000012 at pt 75 Maximum DWI gradient std dev = 0.014035649 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 10.62474 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759502 -1.196904 1.645651 2 6 0 -0.428519 0.100183 1.796658 3 6 0 -1.872934 -0.781625 -0.485697 4 6 0 -1.522628 -1.644984 0.486642 5 1 0 -2.434412 -1.100439 -1.363471 6 1 0 0.135372 0.455311 2.658617 7 6 0 -1.499591 0.644386 -0.424232 8 6 0 -0.824952 1.117566 0.806645 9 6 0 -1.765914 1.421670 -1.458871 10 6 0 -0.592980 2.394560 1.059728 11 8 0 1.223860 -1.112475 -1.593539 12 16 0 1.857037 -0.464871 -0.516250 13 8 0 2.304538 0.833674 -0.204605 14 1 0 -0.478826 -1.950714 2.379077 15 1 0 -1.791879 -2.698639 0.442020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347141 0.000000 3 C 2.440252 2.841314 0.000000 4 C 1.458231 2.441070 1.346680 0.000000 5 H 3.445206 3.930841 1.089673 2.133260 0.000000 6 H 2.134646 1.089523 3.930650 3.446400 5.020093 7 C 2.867490 2.525016 1.475354 2.464029 2.190998 8 C 2.462720 1.473891 2.524943 2.867200 3.495612 9 C 4.184239 3.759445 2.411022 3.639859 2.610942 10 C 3.642753 2.415426 3.756963 4.184566 4.634412 11 O 3.799105 3.961607 3.305588 3.486246 3.665518 12 S 3.472170 3.300393 3.743522 3.717606 4.420211 13 O 4.115220 3.465929 4.487703 4.611807 5.247990 14 H 1.088541 2.132586 3.393705 2.182728 4.307429 15 H 2.183973 3.395173 2.131237 1.088428 2.495374 6 7 8 9 10 6 H 0.000000 7 C 3.494683 0.000000 8 C 2.188745 1.481248 0.000000 9 C 4.637073 1.321203 2.471933 0.000000 10 C 2.616797 2.467223 1.322337 2.943744 0.000000 11 O 4.660857 3.445435 3.864142 3.921578 4.758154 12 S 3.727016 3.536365 3.383375 4.192058 4.081990 13 O 3.611991 3.815162 3.301050 4.299709 3.525693 14 H 2.498868 3.954118 3.465067 5.268721 4.542590 15 H 4.309872 3.465782 3.953646 4.537731 5.268738 11 12 13 14 15 11 O 0.000000 12 S 1.407429 0.000000 13 O 2.623833 1.408403 0.000000 14 H 4.402665 4.005859 4.709071 0.000000 15 H 3.969142 4.384357 5.447567 2.456764 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3065339 0.8761618 0.8052239 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 298.3931397187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000397 0.000109 0.000336 Rot= 1.000000 0.000068 0.000046 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279197387388 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.87D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.49D-03 Max=1.11D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.21D-03 Max=1.58D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.25D-04 Max=1.93D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.96D-05 Max=8.31D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.97D-05 Max=1.84D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.18D-06 Max=4.60D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.05D-06 Max=1.07D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.77D-07 Max=2.68D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=5.76D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 12 RMS=1.63D-08 Max=1.10D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.07D-09 Max=2.43D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302291 0.000090738 0.000229542 2 6 -0.000326313 0.000106879 0.000217913 3 6 -0.000069824 0.000001598 0.000104044 4 6 -0.000164023 0.000051345 0.000166723 5 1 0.000003423 -0.000002197 0.000007975 6 1 -0.000038099 0.000011576 0.000019734 7 6 -0.000092263 0.000015788 0.000086831 8 6 -0.000211072 0.000055029 0.000133180 9 6 -0.000008683 -0.000023247 0.000049506 10 6 -0.000193286 0.000061955 0.000089932 11 8 0.000511797 0.000003887 -0.000476410 12 16 0.000960825 -0.000188062 -0.000712493 13 8 -0.000024557 -0.000201627 0.000046737 14 1 -0.000033146 0.000012115 0.000021761 15 1 -0.000012488 0.000004223 0.000015025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960825 RMS 0.000236992 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.015161482 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 10.93724 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771194 -1.193171 1.654930 2 6 0 -0.441472 0.104249 1.805507 3 6 0 -1.875322 -0.781475 -0.481985 4 6 0 -1.528765 -1.643274 0.493064 5 1 0 -2.433032 -1.101754 -1.361624 6 1 0 0.118540 0.460817 2.669384 7 6 0 -1.503033 0.644778 -0.420876 8 6 0 -0.833157 1.119901 0.811846 9 6 0 -1.766270 1.420900 -1.457155 10 6 0 -0.600441 2.397056 1.063222 11 8 0 1.238502 -1.112361 -1.607507 12 16 0 1.870413 -0.469014 -0.527107 13 8 0 2.304911 0.830577 -0.202434 14 1 0 -0.493739 -1.945711 2.390842 15 1 0 -1.797456 -2.697092 0.448852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347104 0.000000 3 C 2.440286 2.841311 0.000000 4 C 1.458232 2.441014 1.346669 0.000000 5 H 3.445238 3.930836 1.089672 2.133263 0.000000 6 H 2.134577 1.089513 3.930636 3.446329 5.020077 7 C 2.867510 2.525047 1.475307 2.463966 2.190953 8 C 2.462708 1.473882 2.524943 2.867164 3.495615 9 C 4.184330 3.759471 2.411080 3.639908 2.611031 10 C 3.642664 2.415206 3.757132 4.184630 4.634645 11 O 3.832611 3.993886 3.327489 3.514546 3.679774 12 S 3.501967 3.333846 3.759015 3.738187 4.429042 13 O 4.124049 3.478793 4.489010 4.615271 5.246497 14 H 1.088514 2.132530 3.393722 2.182730 4.307450 15 H 2.183946 3.395102 2.131222 1.088431 2.495372 6 7 8 9 10 6 H 0.000000 7 C 3.494717 0.000000 8 C 2.188736 1.481243 0.000000 9 C 4.637089 1.321187 2.471774 0.000000 10 C 2.616430 2.467326 1.322297 2.943525 0.000000 11 O 4.692654 3.465783 3.889477 3.933024 4.778129 12 S 3.761807 3.554146 3.409799 4.202645 4.104707 13 O 3.628260 3.818728 3.310580 4.300851 3.535083 14 H 2.498769 3.954120 3.465026 5.268822 4.542420 15 H 4.309779 3.465718 3.953615 4.537807 5.268836 11 12 13 14 15 11 O 0.000000 12 S 1.407293 0.000000 13 O 2.624209 1.408240 0.000000 14 H 4.436432 4.035377 4.718611 0.000000 15 H 3.994624 4.401146 5.449590 2.456741 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3051964 0.8678518 0.7989956 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 298.0232877465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000389 0.000110 0.000341 Rot= 1.000000 0.000070 0.000051 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279090664058 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.91D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.49D-03 Max=1.11D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.21D-03 Max=1.59D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.25D-04 Max=1.92D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.93D-05 Max=8.33D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.96D-05 Max=1.84D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.17D-06 Max=4.61D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.04D-06 Max=1.09D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.74D-07 Max=2.65D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 39 RMS=6.20D-08 Max=5.71D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 12 RMS=1.62D-08 Max=1.09D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.06D-09 Max=2.41D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286755 0.000086691 0.000218293 2 6 -0.000312866 0.000104030 0.000209221 3 6 -0.000044204 -0.000004525 0.000092236 4 6 -0.000138693 0.000047632 0.000153567 5 1 0.000007030 -0.000002429 0.000007861 6 1 -0.000038174 0.000011140 0.000018091 7 6 -0.000077032 0.000012930 0.000081036 8 6 -0.000195572 0.000051147 0.000126023 9 6 -0.000005418 -0.000022640 0.000047066 10 6 -0.000177384 0.000057988 0.000082877 11 8 0.000460296 0.000013901 -0.000445252 12 16 0.000873890 -0.000167514 -0.000664378 13 8 -0.000023057 -0.000204400 0.000039517 14 1 -0.000032408 0.000012251 0.000020106 15 1 -0.000009653 0.000003795 0.000013738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873890 RMS 0.000218610 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 = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.016399570 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 11.24974 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783112 -1.189308 1.664523 2 6 0 -0.454852 0.108494 1.814698 3 6 0 -1.876875 -0.781520 -0.478499 4 6 0 -1.534381 -1.641652 0.499440 5 1 0 -2.430204 -1.103445 -1.360304 6 1 0 0.100755 0.466643 2.680752 7 6 0 -1.506139 0.645098 -0.417549 8 6 0 -0.841360 1.122286 0.817126 9 6 0 -1.766505 1.420072 -1.455393 10 6 0 -0.607815 2.399604 1.066694 11 8 0 1.252723 -1.111944 -1.621651 12 16 0 1.883487 -0.473133 -0.538049 13 8 0 2.305326 0.827126 -0.200286 14 1 0 -0.509224 -1.940463 2.403143 15 1 0 -1.802183 -2.695709 0.455492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347070 0.000000 3 C 2.440318 2.841308 0.000000 4 C 1.458231 2.440962 1.346661 0.000000 5 H 3.445267 3.930834 1.089673 2.133264 0.000000 6 H 2.134506 1.089504 3.930624 3.446259 5.020066 7 C 2.867548 2.525089 1.475262 2.463917 2.190910 8 C 2.462709 1.473876 2.524958 2.867150 3.495641 9 C 4.184472 3.759544 2.411122 3.639974 2.611068 10 C 3.642584 2.414973 3.757351 4.184740 4.634952 11 O 3.866464 4.026633 3.348187 3.542254 3.692197 12 S 3.531994 3.367720 3.773456 3.758143 4.436363 13 O 4.133034 3.492160 4.489539 4.618206 5.243853 14 H 1.088489 2.132475 3.393741 2.182732 4.307470 15 H 2.183920 3.395040 2.131206 1.088433 2.495362 6 7 8 9 10 6 H 0.000000 7 C 3.494771 0.000000 8 C 2.188732 1.481236 0.000000 9 C 4.637174 1.321173 2.471622 0.000000 10 C 2.616026 2.467439 1.322260 2.943293 0.000000 11 O 4.725424 3.485452 3.914664 3.943917 4.797892 12 S 3.797630 3.571347 3.436081 4.212859 4.127276 13 O 3.645608 3.821990 3.320224 4.301941 3.544619 14 H 2.498660 3.954145 3.464995 5.268990 4.542246 15 H 4.309690 3.465664 3.953611 4.537886 5.268994 11 12 13 14 15 11 O 0.000000 12 S 1.407172 0.000000 13 O 2.624546 1.408086 0.000000 14 H 4.471003 4.065555 4.728540 0.000000 15 H 4.019364 4.417141 5.450876 2.456722 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039242 0.8597268 0.7929093 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 297.6615270162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000380 0.000110 0.000346 Rot= 1.000000 0.000071 0.000056 0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278991947669 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.94D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.49D-03 Max=1.11D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.21D-03 Max=1.60D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.24D-04 Max=1.91D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.89D-05 Max=8.36D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.95D-05 Max=1.84D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.16D-06 Max=4.61D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.04D-06 Max=1.10D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.72D-07 Max=2.63D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 39 RMS=6.13D-08 Max=5.67D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=1.07D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.05D-09 Max=2.39D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271088 0.000082292 0.000206156 2 6 -0.000298377 0.000100731 0.000199442 3 6 -0.000022019 -0.000009988 0.000082077 4 6 -0.000115809 0.000044432 0.000141557 5 1 0.000010242 -0.000002469 0.000008187 6 1 -0.000038064 0.000010586 0.000016097 7 6 -0.000063096 0.000010078 0.000075445 8 6 -0.000180182 0.000047031 0.000118719 9 6 -0.000002127 -0.000022307 0.000044410 10 6 -0.000161787 0.000053758 0.000075822 11 8 0.000414228 0.000023045 -0.000415639 12 16 0.000787686 -0.000147929 -0.000616415 13 8 -0.000020906 -0.000205144 0.000033258 14 1 -0.000031586 0.000012374 0.000018223 15 1 -0.000007116 0.000003509 0.000012659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787686 RMS 0.000200820 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 = 0.000000007 at pt 25 Maximum DWI gradient std dev = 0.017810927 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 11.56225 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795245 -1.185319 1.674418 2 6 0 -0.468639 0.112912 1.824210 3 6 0 -1.877603 -0.781763 -0.475220 4 6 0 -1.539478 -1.640119 0.505786 5 1 0 -2.425951 -1.105514 -1.359469 6 1 0 0.082045 0.472784 2.692683 7 6 0 -1.508896 0.645336 -0.414253 8 6 0 -0.849543 1.124712 0.822474 9 6 0 -1.766601 1.419169 -1.453598 10 6 0 -0.615078 2.402197 1.070130 11 8 0 1.266570 -1.111204 -1.636008 12 16 0 1.896186 -0.477212 -0.549050 13 8 0 2.305805 0.823319 -0.198149 14 1 0 -0.525268 -1.934974 2.415961 15 1 0 -1.806077 -2.694488 0.461974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.440348 2.841304 0.000000 4 C 1.458227 2.440913 1.346654 0.000000 5 H 3.445292 3.930833 1.089677 2.133263 0.000000 6 H 2.134434 1.089498 3.930614 3.446189 5.020061 7 C 2.867602 2.525140 1.475220 2.463881 2.190867 8 C 2.462722 1.473874 2.524988 2.867157 3.495689 9 C 4.184659 3.759660 2.411150 3.640056 2.611059 10 C 3.642512 2.414727 3.757616 4.184891 4.635327 11 O 3.900704 4.059867 3.367757 3.569445 3.702867 12 S 3.562166 3.401913 3.786778 3.777409 4.442119 13 O 4.142178 3.506017 4.489316 4.620633 5.240093 14 H 1.088466 2.132420 3.393765 2.182735 4.307491 15 H 2.183894 3.394986 2.131189 1.088435 2.495343 6 7 8 9 10 6 H 0.000000 7 C 3.494842 0.000000 8 C 2.188733 1.481229 0.000000 9 C 4.637325 1.321161 2.471478 0.000000 10 C 2.615587 2.467563 1.322224 2.943052 0.000000 11 O 4.759169 3.504473 3.939719 3.954262 4.817444 12 S 3.834376 3.587878 3.462119 4.222615 4.149601 13 O 3.664000 3.824960 3.329975 4.302985 3.554286 14 H 2.498541 3.954193 3.464973 5.269219 4.542068 15 H 4.309604 3.465620 3.953632 4.537968 5.269207 11 12 13 14 15 11 O 0.000000 12 S 1.407068 0.000000 13 O 2.624848 1.407941 0.000000 14 H 4.506410 4.096316 4.738853 0.000000 15 H 4.043450 4.432296 5.451450 2.456705 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3027270 0.8517940 0.7869715 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 297.3080661135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000372 0.000111 0.000351 Rot= 1.000000 0.000073 0.000061 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278900932671 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.96D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.49D-03 Max=1.11D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.20D-03 Max=1.62D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.23D-04 Max=1.89D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.85D-05 Max=8.38D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.95D-05 Max=1.84D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.15D-06 Max=4.62D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-06 Max=1.10D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.69D-07 Max=2.61D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 38 RMS=6.06D-08 Max=5.62D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.06D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.07D-09 Max=2.36D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255236 0.000077548 0.000193146 2 6 -0.000282906 0.000097019 0.000188654 3 6 -0.000002989 -0.000014837 0.000073368 4 6 -0.000095123 0.000041702 0.000130511 5 1 0.000013080 -0.000002336 0.000008904 6 1 -0.000037776 0.000009922 0.000013779 7 6 -0.000050367 0.000007277 0.000070039 8 6 -0.000164932 0.000042722 0.000111273 9 6 0.000001148 -0.000022223 0.000041552 10 6 -0.000146530 0.000049272 0.000068787 11 8 0.000372665 0.000031544 -0.000387037 12 16 0.000702737 -0.000129508 -0.000568644 13 8 -0.000018244 -0.000203934 0.000027788 14 1 -0.000030677 0.000012481 0.000016123 15 1 -0.000004852 0.000003350 0.000011757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702737 RMS 0.000183577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 9 Maximum DWI gradient std dev = 0.019492441 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 11.87475 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807580 -1.181207 1.684604 2 6 0 -0.482813 0.117498 1.834022 3 6 0 -1.877509 -0.782209 -0.472128 4 6 0 -1.544059 -1.638677 0.512116 5 1 0 -2.420295 -1.107964 -1.359076 6 1 0 0.062433 0.479237 2.705142 7 6 0 -1.511290 0.645482 -0.410994 8 6 0 -0.857686 1.127172 0.827874 9 6 0 -1.766534 1.418172 -1.451783 10 6 0 -0.622205 2.404825 1.073513 11 8 0 1.280084 -1.110115 -1.650617 12 16 0 1.908441 -0.481241 -0.560080 13 8 0 2.306370 0.819153 -0.196011 14 1 0 -0.541854 -1.929248 2.429277 15 1 0 -1.809152 -2.693430 0.468330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347010 0.000000 3 C 2.440376 2.841299 0.000000 4 C 1.458221 2.440867 1.346648 0.000000 5 H 3.445316 3.930836 1.089683 2.133262 0.000000 6 H 2.134361 1.089494 3.930606 3.446119 5.020061 7 C 2.867670 2.525199 1.475180 2.463856 2.190826 8 C 2.462744 1.473874 2.525030 2.867182 3.495758 9 C 4.184888 3.759814 2.411165 3.640154 2.611007 10 C 3.642448 2.414471 3.757923 4.185080 4.635764 11 O 3.935364 4.093598 3.386259 3.596189 3.711846 12 S 3.592398 3.436322 3.798912 3.795921 4.446249 13 O 4.151486 3.520354 4.488367 4.622572 5.235252 14 H 1.088445 2.132366 3.393791 2.182739 4.307512 15 H 2.183870 3.394939 2.131173 1.088437 2.495318 6 7 8 9 10 6 H 0.000000 7 C 3.494931 0.000000 8 C 2.188738 1.481222 0.000000 9 C 4.637536 1.321151 2.471340 0.000000 10 C 2.615116 2.467696 1.322191 2.942804 0.000000 11 O 4.793886 3.522861 3.964647 3.964044 4.836775 12 S 3.871942 3.603650 3.487817 4.231825 4.171591 13 O 3.683406 3.827650 3.339830 4.303990 3.564070 14 H 2.498412 3.954260 3.464959 5.269505 4.541887 15 H 4.309521 3.465583 3.953676 4.538052 5.269469 11 12 13 14 15 11 O 0.000000 12 S 1.406978 0.000000 13 O 2.625113 1.407806 0.000000 14 H 4.542683 4.127581 4.749550 0.000000 15 H 4.066964 4.446561 5.451340 2.456691 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3016143 0.8440606 0.7811897 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.9631670731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000363 0.000111 0.000357 Rot= 1.000000 0.000075 0.000065 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278817355206 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.97D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.49D-03 Max=1.10D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.20D-03 Max=1.63D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.23D-04 Max=1.88D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.81D-05 Max=8.39D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.94D-05 Max=1.84D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.14D-06 Max=4.62D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.02D-06 Max=1.10D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.67D-07 Max=2.58D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 37 RMS=6.00D-08 Max=5.57D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 9 RMS=1.59D-08 Max=1.05D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.34D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239233 0.000072475 0.000179327 2 6 -0.000266587 0.000092952 0.000176969 3 6 0.000013159 -0.000019108 0.000065934 4 6 -0.000076435 0.000039419 0.000120291 5 1 0.000015577 -0.000002045 0.000009963 6 1 -0.000037346 0.000009156 0.000011165 7 6 -0.000038780 0.000004552 0.000064806 8 6 -0.000149886 0.000038245 0.000103734 9 6 0.000004364 -0.000022347 0.000038532 10 6 -0.000131643 0.000044559 0.000061798 11 8 0.000334811 0.000039546 -0.000359016 12 16 0.000619704 -0.000112461 -0.000521315 13 8 -0.000015190 -0.000200818 0.000022987 14 1 -0.000029684 0.000012573 0.000013822 15 1 -0.000002827 0.000003302 0.000011005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619704 RMS 0.000166892 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 = 0.000000012 at pt 21 Maximum DWI gradient std dev = 0.021565430 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 12.18725 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820106 -1.176976 1.695072 2 6 0 -0.497360 0.122249 1.844114 3 6 0 -1.876589 -0.782866 -0.469204 4 6 0 -1.548119 -1.637331 0.518443 5 1 0 -2.413243 -1.110799 -1.359086 6 1 0 0.041935 0.486000 2.718094 7 6 0 -1.513305 0.645523 -0.407775 8 6 0 -0.865768 1.129657 0.833314 9 6 0 -1.766280 1.417061 -1.449963 10 6 0 -0.629168 2.407479 1.076826 11 8 0 1.293288 -1.108642 -1.665511 12 16 0 1.920179 -0.485210 -0.571109 13 8 0 2.307046 0.814628 -0.193861 14 1 0 -0.558973 -1.923285 2.443072 15 1 0 -1.811409 -2.692535 0.474588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346984 0.000000 3 C 2.440403 2.841293 0.000000 4 C 1.458213 2.440824 1.346644 0.000000 5 H 3.445337 3.930841 1.089692 2.133259 0.000000 6 H 2.134286 1.089492 3.930601 3.446051 5.020066 7 C 2.867751 2.525265 1.475142 2.463841 2.190786 8 C 2.462777 1.473877 2.525085 2.867223 3.495846 9 C 4.185154 3.760005 2.411169 3.640264 2.610918 10 C 3.642390 2.414204 3.758267 4.185302 4.636256 11 O 3.970468 4.127831 3.403733 3.622535 3.719176 12 S 3.622606 3.470852 3.809781 3.813607 4.448687 13 O 4.160965 3.535170 4.486714 4.624043 5.229355 14 H 1.088426 2.132313 3.393821 2.182745 4.307535 15 H 2.183846 3.394899 2.131157 1.088440 2.495287 6 7 8 9 10 6 H 0.000000 7 C 3.495036 0.000000 8 C 2.188747 1.481213 0.000000 9 C 4.637802 1.321144 2.471209 0.000000 10 C 2.614616 2.467839 1.322160 2.942552 0.000000 11 O 4.829571 3.540616 3.989440 3.973234 4.855858 12 S 3.910231 3.618570 3.513076 4.240401 4.193151 13 O 3.703809 3.830071 3.349788 4.304963 3.573957 14 H 2.498276 3.954346 3.464953 5.269841 4.541704 15 H 4.309442 3.465554 3.953742 4.538140 5.269775 11 12 13 14 15 11 O 0.000000 12 S 1.406903 0.000000 13 O 2.625344 1.407680 0.000000 14 H 4.579844 4.159272 4.760635 0.000000 15 H 4.089973 4.459878 5.450568 2.456679 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3005959 0.8365352 0.7755724 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.6271898633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000355 0.000111 0.000362 Rot= 1.000000 0.000077 0.000069 0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278740965395 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.97D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.49D-03 Max=1.10D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.20D-03 Max=1.64D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.22D-04 Max=1.87D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.77D-05 Max=8.41D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.93D-05 Max=1.84D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.13D-06 Max=4.62D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.01D-06 Max=1.09D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.64D-07 Max=2.56D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 37 RMS=5.94D-08 Max=5.52D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 9 RMS=1.58D-08 Max=1.03D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.32D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223178 0.000067129 0.000164807 2 6 -0.000249671 0.000088581 0.000164565 3 6 0.000026720 -0.000022870 0.000059610 4 6 -0.000059564 0.000037554 0.000110773 5 1 0.000017758 -0.000001603 0.000011341 6 1 -0.000036784 0.000008295 0.000008268 7 6 -0.000028289 0.000001920 0.000059755 8 6 -0.000135102 0.000033626 0.000096203 9 6 0.000007458 -0.000022623 0.000035388 10 6 -0.000117184 0.000039663 0.000054866 11 8 0.000300019 0.000047178 -0.000331176 12 16 0.000539363 -0.000096916 -0.000474860 13 8 -0.000011891 -0.000195948 0.000018742 14 1 -0.000028630 0.000012654 0.000011330 15 1 -0.000001026 0.000003360 0.000010389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539363 RMS 0.000150825 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 = 0.000000013 at pt 25 Maximum DWI gradient std dev = 0.024197948 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 12.49975 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832813 -1.172629 1.705812 2 6 0 -0.512273 0.127161 1.854469 3 6 0 -1.874833 -0.783743 -0.466434 4 6 0 -1.551649 -1.636086 0.524779 5 1 0 -2.404791 -1.114028 -1.359467 6 1 0 0.020555 0.493074 2.731509 7 6 0 -1.514921 0.645445 -0.404604 8 6 0 -0.873768 1.132158 0.838777 9 6 0 -1.765812 1.415813 -1.448154 10 6 0 -0.635934 2.410147 1.080046 11 8 0 1.306189 -1.106740 -1.680715 12 16 0 1.931331 -0.489114 -0.582109 13 8 0 2.307862 0.809742 -0.191687 14 1 0 -0.576618 -1.917087 2.457332 15 1 0 -1.812845 -2.691807 0.480776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346959 0.000000 3 C 2.440429 2.841287 0.000000 4 C 1.458204 2.440783 1.346641 0.000000 5 H 3.445357 3.930848 1.089702 2.133256 0.000000 6 H 2.134211 1.089493 3.930598 3.445984 5.020076 7 C 2.867843 2.525339 1.475105 2.463835 2.190748 8 C 2.462818 1.473882 2.525150 2.867280 3.495949 9 C 4.185453 3.760227 2.411162 3.640387 2.610795 10 C 3.642338 2.413928 3.758644 4.185554 4.636797 11 O 4.006025 4.162553 3.420191 3.648513 3.724866 12 S 3.652707 3.505412 3.819303 3.830392 4.449355 13 O 4.170628 3.550470 4.484375 4.625065 5.222423 14 H 1.088410 2.132261 3.393854 2.182753 4.307561 15 H 2.183822 3.394865 2.131141 1.088442 2.495252 6 7 8 9 10 6 H 0.000000 7 C 3.495155 0.000000 8 C 2.188761 1.481204 0.000000 9 C 4.638117 1.321139 2.471084 0.000000 10 C 2.614092 2.467991 1.322132 2.942299 0.000000 11 O 4.866208 3.557706 4.014066 3.981777 4.874643 12 S 3.949155 3.632546 3.537800 4.248252 4.214182 13 O 3.725202 3.832232 3.359849 4.305909 3.583928 14 H 2.498133 3.954449 3.464955 5.270221 4.541519 15 H 4.309365 3.465531 3.953826 4.538229 5.270122 11 12 13 14 15 11 O 0.000000 12 S 1.406841 0.000000 13 O 2.625540 1.407562 0.000000 14 H 4.617907 4.191315 4.772120 0.000000 15 H 4.112524 4.472186 5.449154 2.456669 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2996817 0.8292285 0.7701301 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.3006332114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000346 0.000111 0.000368 Rot= 1.000000 0.000079 0.000073 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278671506291 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.95D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.48D-03 Max=1.10D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.20D-03 Max=1.64D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.21D-04 Max=1.87D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.72D-05 Max=8.42D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.92D-05 Max=1.84D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.12D-06 Max=4.61D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.01D-06 Max=1.08D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.62D-07 Max=2.53D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 37 RMS=5.88D-08 Max=5.47D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 9 RMS=1.57D-08 Max=1.01D-07 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.29D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207234 0.000061544 0.000149718 2 6 -0.000232375 0.000083996 0.000151598 3 6 0.000037959 -0.000026177 0.000054257 4 6 -0.000044367 0.000036112 0.000101907 5 1 0.000019667 -0.000001020 0.000013013 6 1 -0.000036144 0.000007340 0.000005098 7 6 -0.000018844 -0.000000603 0.000054908 8 6 -0.000120680 0.000028893 0.000088781 9 6 0.000010370 -0.000022988 0.000032180 10 6 -0.000103210 0.000034603 0.000048028 11 8 0.000267750 0.000054490 -0.000303225 12 16 0.000462532 -0.000082993 -0.000429807 13 8 -0.000008465 -0.000189448 0.000014991 14 1 -0.000027538 0.000012733 0.000008661 15 1 0.000000578 0.000003517 0.000009891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462532 RMS 0.000135465 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 = 0.000000014 at pt 25 Maximum DWI gradient std dev = 0.027601516 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31250 NET REACTION COORDINATE UP TO THIS POINT = 12.81225 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845694 -1.168169 1.716816 2 6 0 -0.527543 0.132231 1.865071 3 6 0 -1.872221 -0.784851 -0.463808 4 6 0 -1.554633 -1.634950 0.531132 5 1 0 -2.394917 -1.117665 -1.360192 6 1 0 -0.001711 0.500461 2.745360 7 6 0 -1.516114 0.645232 -0.401490 8 6 0 -0.881664 1.134665 0.844249 9 6 0 -1.765102 1.414402 -1.446374 10 6 0 -0.642466 2.412818 1.083150 11 8 0 1.318768 -1.104354 -1.696244 12 16 0 1.941829 -0.492943 -0.593050 13 8 0 2.308848 0.804498 -0.189481 14 1 0 -0.594789 -1.910654 2.472043 15 1 0 -1.813446 -2.691252 0.486915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346937 0.000000 3 C 2.440454 2.841281 0.000000 4 C 1.458193 2.440745 1.346639 0.000000 5 H 3.445377 3.930858 1.089715 2.133252 0.000000 6 H 2.134136 1.089496 3.930598 3.445918 5.020092 7 C 2.867945 2.525419 1.475071 2.463838 2.190710 8 C 2.462867 1.473890 2.525225 2.867350 3.496067 9 C 4.185781 3.760477 2.411146 3.640518 2.610643 10 C 3.642293 2.413645 3.759051 4.185833 4.637382 11 O 4.042022 4.197734 3.435606 3.674121 3.728882 12 S 3.682622 3.539916 3.827388 3.846195 4.448163 13 O 4.180493 3.566264 4.481365 4.625654 5.214469 14 H 1.088396 2.132210 3.393890 2.182762 4.307588 15 H 2.183800 3.394837 2.131125 1.088445 2.495213 6 7 8 9 10 6 H 0.000000 7 C 3.495288 0.000000 8 C 2.188780 1.481194 0.000000 9 C 4.638478 1.321136 2.470965 0.000000 10 C 2.613545 2.468152 1.322105 2.942046 0.000000 11 O 4.903768 3.574073 4.038466 3.989589 4.893053 12 S 3.988632 3.645478 3.561889 4.255287 4.234581 13 O 3.747588 3.834143 3.370011 4.306836 3.593959 14 H 2.497983 3.954565 3.464965 5.270638 4.541333 15 H 4.309291 3.465515 3.953928 4.538319 5.270504 11 12 13 14 15 11 O 0.000000 12 S 1.406793 0.000000 13 O 2.625702 1.407453 0.000000 14 H 4.656870 4.223641 4.784023 0.000000 15 H 4.134633 4.483412 5.447117 2.456662 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2988818 0.8221537 0.7648760 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 295.9841795716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000337 0.000111 0.000374 Rot= 1.000000 0.000081 0.000077 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278608699720 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.91D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.48D-03 Max=1.09D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.20D-03 Max=1.65D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.21D-04 Max=1.88D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.68D-05 Max=8.43D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.92D-05 Max=1.83D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.10D-06 Max=4.60D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=1.00D-06 Max=1.08D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.59D-07 Max=2.51D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 37 RMS=5.82D-08 Max=5.43D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 9 RMS=1.55D-08 Max=9.83D-08 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=2.27D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191589 0.000055771 0.000134183 2 6 -0.000214967 0.000079293 0.000138258 3 6 0.000047088 -0.000029079 0.000049772 4 6 -0.000030720 0.000035109 0.000093651 5 1 0.000021351 -0.000000298 0.000014976 6 1 -0.000035470 0.000006298 0.000001662 7 6 -0.000010405 -0.000003026 0.000050276 8 6 -0.000106714 0.000024100 0.000081507 9 6 0.000013032 -0.000023397 0.000028981 10 6 -0.000089751 0.000029379 0.000041399 11 8 0.000237595 0.000061491 -0.000274932 12 16 0.000390032 -0.000070705 -0.000386738 13 8 -0.000005056 -0.000181530 0.000011689 14 1 -0.000026439 0.000012826 0.000005816 15 1 0.000002012 0.000003770 0.000009503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390032 RMS 0.000120921 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.032072730 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31249 NET REACTION COORDINATE UP TO THIS POINT = 13.12474 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858744 -1.163601 1.728075 2 6 0 -0.543171 0.137454 1.875902 3 6 0 -1.868722 -0.786208 -0.461320 4 6 0 -1.557048 -1.633933 0.537506 5 1 0 -2.383582 -1.121728 -1.361241 6 1 0 -0.024878 0.508161 2.759623 7 6 0 -1.516854 0.644866 -0.398443 8 6 0 -0.889428 1.137165 0.849710 9 6 0 -1.764121 1.412802 -1.444643 10 6 0 -0.648715 2.415474 1.086108 11 8 0 1.330977 -1.101421 -1.712094 12 16 0 1.951608 -0.496691 -0.603905 13 8 0 2.310036 0.798898 -0.187229 14 1 0 -0.613495 -1.903987 2.487193 15 1 0 -1.813184 -2.690880 0.493023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346916 0.000000 3 C 2.440478 2.841275 0.000000 4 C 1.458182 2.440710 1.346638 0.000000 5 H 3.445397 3.930871 1.089730 2.133250 0.000000 6 H 2.134060 1.089501 3.930601 3.445854 5.020114 7 C 2.868055 2.525504 1.475038 2.463847 2.190674 8 C 2.462923 1.473902 2.525308 2.867433 3.496198 9 C 4.186132 3.760751 2.411122 3.640658 2.610466 10 C 3.642253 2.413356 3.759484 4.186135 4.638004 11 O 4.078420 4.233315 3.449909 3.699319 3.731147 12 S 3.712274 3.574283 3.833937 3.860933 4.445009 13 O 4.190580 3.582570 4.477690 4.625824 5.205493 14 H 1.088384 2.132160 3.393930 2.182774 4.307619 15 H 2.183779 3.394814 2.131110 1.088449 2.495173 6 7 8 9 10 6 H 0.000000 7 C 3.495434 0.000000 8 C 2.188803 1.481184 0.000000 9 C 4.638878 1.321137 2.470853 0.000000 10 C 2.612980 2.468321 1.322082 2.941798 0.000000 11 O 4.942201 3.589615 4.062549 3.996558 4.910974 12 S 4.028590 3.657266 3.585243 4.261413 4.254236 13 O 3.770979 3.835808 3.380272 4.307751 3.604013 14 H 2.497829 3.954694 3.464982 5.271088 4.541148 15 H 4.309220 3.465504 3.954046 4.538410 5.270919 11 12 13 14 15 11 O 0.000000 12 S 1.406757 0.000000 13 O 2.625830 1.407352 0.000000 14 H 4.696711 4.256186 4.796369 0.000000 15 H 4.156281 4.493482 5.444468 2.456658 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2982065 0.8153277 0.7598258 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 295.6787363136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000327 0.000110 0.000379 Rot= 1.000000 0.000083 0.000081 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278552238474 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.82D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.47D-03 Max=1.09D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.20D-03 Max=1.65D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.20D-04 Max=1.88D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.64D-05 Max=8.43D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.91D-05 Max=1.83D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.09D-06 Max=4.59D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=9.95D-07 Max=1.08D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.57D-07 Max=2.49D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 37 RMS=5.77D-08 Max=5.38D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 9 RMS=1.54D-08 Max=9.78D-08 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=2.24D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176442 0.000049856 0.000118325 2 6 -0.000197697 0.000074548 0.000124703 3 6 0.000054356 -0.000031629 0.000046058 4 6 -0.000018525 0.000034561 0.000085997 5 1 0.000022859 0.000000564 0.000017232 6 1 -0.000034814 0.000005171 -0.000002052 7 6 -0.000002944 -0.000005339 0.000045901 8 6 -0.000093274 0.000019259 0.000074575 9 6 0.000015376 -0.000023781 0.000025851 10 6 -0.000076894 0.000024022 0.000034965 11 8 0.000209208 0.000068106 -0.000246192 12 16 0.000322664 -0.000059940 -0.000346164 13 8 -0.000001797 -0.000172471 0.000008782 14 1 -0.000025370 0.000012948 0.000002798 15 1 0.000003295 0.000004125 0.000009220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346164 RMS 0.000107305 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 = 0.000000017 at pt 25 Maximum DWI gradient std dev = 0.038007921 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31248 NET REACTION COORDINATE UP TO THIS POINT = 13.43722 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871962 -1.158931 1.739578 2 6 0 -0.559160 0.142825 1.886945 3 6 0 -1.864294 -0.787832 -0.458971 4 6 0 -1.558865 -1.633049 0.543902 5 1 0 -2.370728 -1.126239 -1.362605 6 1 0 -0.048975 0.516177 2.774272 7 6 0 -1.517107 0.644325 -0.395479 8 6 0 -0.897031 1.139643 0.855138 9 6 0 -1.762840 1.410985 -1.442979 10 6 0 -0.654621 2.418096 1.088885 11 8 0 1.342732 -1.097869 -1.728242 12 16 0 1.960606 -0.500346 -0.614645 13 8 0 2.311459 0.792951 -0.184918 14 1 0 -0.632753 -1.897087 2.502770 15 1 0 -1.812024 -2.690703 0.499110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346897 0.000000 3 C 2.440503 2.841270 0.000000 4 C 1.458171 2.440677 1.346638 0.000000 5 H 3.445418 3.930888 1.089748 2.133248 0.000000 6 H 2.133984 1.089508 3.930608 3.445793 5.020141 7 C 2.868172 2.525593 1.475006 2.463861 2.190639 8 C 2.462987 1.473915 2.525398 2.867527 3.496339 9 C 4.186502 3.761046 2.411091 3.640803 2.610267 10 C 3.642219 2.413062 3.759938 4.186459 4.638657 11 O 4.115140 4.269203 3.462975 3.724020 3.731525 12 S 3.741596 3.608440 3.838846 3.874522 4.439779 13 O 4.200916 3.599407 4.473353 4.625587 5.195489 14 H 1.088374 2.132112 3.393972 2.182788 4.307655 15 H 2.183759 3.394796 2.131096 1.088452 2.495131 6 7 8 9 10 6 H 0.000000 7 C 3.495590 0.000000 8 C 2.188831 1.481174 0.000000 9 C 4.639312 1.321139 2.470748 0.000000 10 C 2.612400 2.468497 1.322060 2.941557 0.000000 11 O 4.981428 3.604189 4.086178 4.002537 4.928248 12 S 4.068966 3.667805 3.607757 4.266541 4.273023 13 O 3.795399 3.837231 3.390622 4.308665 3.614042 14 H 2.497670 3.954833 3.465005 5.271563 4.540964 15 H 4.309151 3.465499 3.954177 4.538499 5.271361 11 12 13 14 15 11 O 0.000000 12 S 1.406734 0.000000 13 O 2.625925 1.407260 0.000000 14 H 4.737378 4.288901 4.809195 0.000000 15 H 4.177404 4.502316 5.441218 2.456656 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2976664 0.8087715 0.7549988 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 295.3854786502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000317 0.000110 0.000385 Rot= 1.000000 0.000086 0.000084 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278501783605 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.67D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.46D-03 Max=1.08D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.20D-03 Max=1.66D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.19D-04 Max=1.89D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.64D-05 Max=8.44D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.90D-05 Max=1.83D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.07D-06 Max=4.58D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=9.89D-07 Max=1.07D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.55D-07 Max=2.47D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 37 RMS=5.72D-08 Max=5.35D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 9 RMS=1.52D-08 Max=9.77D-08 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=2.22D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162005 0.000043834 0.000102256 2 6 -0.000180780 0.000069869 0.000111075 3 6 0.000059989 -0.000033885 0.000043036 4 6 -0.000007668 0.000034511 0.000078951 5 1 0.000024239 0.000001577 0.000019808 6 1 -0.000034231 0.000003957 -0.000006064 7 6 0.000003549 -0.000007525 0.000041841 8 6 -0.000080457 0.000014420 0.000068144 9 6 0.000017343 -0.000024119 0.000022833 10 6 -0.000064711 0.000018523 0.000028782 11 8 0.000182334 0.000074209 -0.000217023 12 16 0.000261125 -0.000050487 -0.000308492 13 8 0.000001200 -0.000162594 0.000006216 14 1 -0.000024365 0.000013120 -0.000000410 15 1 0.000004439 0.000004592 0.000009049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308492 RMS 0.000094732 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 = 0.000000018 at pt 35 Maximum DWI gradient std dev = 0.045928778 at pt 383 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31247 NET REACTION COORDINATE UP TO THIS POINT = 13.74969 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885349 -1.154167 1.751310 2 6 0 -0.575515 0.148337 1.898180 3 6 0 -1.858883 -0.789745 -0.456765 4 6 0 -1.560046 -1.632314 0.550315 5 1 0 -2.356274 -1.131225 -1.364282 6 1 0 -0.074037 0.524507 2.789282 7 6 0 -1.516834 0.643588 -0.392615 8 6 0 -0.904436 1.142080 0.860508 9 6 0 -1.761232 1.408920 -1.441404 10 6 0 -0.660110 2.420660 1.091439 11 8 0 1.353907 -1.093621 -1.744637 12 16 0 1.968769 -0.503896 -0.625246 13 8 0 2.313154 0.786667 -0.182534 14 1 0 -0.652589 -1.889957 2.518760 15 1 0 -1.809915 -2.690740 0.505179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346880 0.000000 3 C 2.440527 2.841266 0.000000 4 C 1.458160 2.440647 1.346639 0.000000 5 H 3.445441 3.930908 1.089768 2.133249 0.000000 6 H 2.133908 1.089518 3.930618 3.445733 5.020175 7 C 2.868295 2.525687 1.474976 2.463881 2.190607 8 C 2.463056 1.473932 2.525495 2.867630 3.496490 9 C 4.186886 3.761358 2.411053 3.640951 2.610050 10 C 3.642191 2.412766 3.760411 4.186800 4.639335 11 O 4.152057 4.305258 3.474619 3.748082 3.729816 12 S 3.770526 3.642317 3.842007 3.886877 4.432349 13 O 4.211533 3.616801 4.468352 4.624956 5.184438 14 H 1.088367 2.132065 3.394018 2.182804 4.307695 15 H 2.183740 3.394783 2.131083 1.088456 2.495091 6 7 8 9 10 6 H 0.000000 7 C 3.495756 0.000000 8 C 2.188864 1.481163 0.000000 9 C 4.639776 1.321144 2.470649 0.000000 10 C 2.611809 2.468680 1.322041 2.941323 0.000000 11 O 5.021333 3.617598 4.109167 4.007338 4.944671 12 S 4.109705 3.676992 3.629326 4.270584 4.290809 13 O 3.820877 3.838413 3.401050 4.309591 3.623982 14 H 2.497507 3.954981 3.465035 5.272056 4.540784 15 H 4.309085 3.465497 3.954321 4.538586 5.271827 11 12 13 14 15 11 O 0.000000 12 S 1.406722 0.000000 13 O 2.625986 1.407177 0.000000 14 H 4.778779 4.321743 4.822544 0.000000 15 H 4.197884 4.509834 5.437371 2.456657 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972726 0.8025105 0.7504174 Standard basis: VSTO-6G (5D, 7F) 53 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 295.1058831707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 53 RedAO= F EigKep= 0.00D+00 NBF= 53 NBsUse= 53 1.00D-04 EigRej= 0.00D+00 NBFU= 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_productopt_exo_TS2_IRC.chk" B after Tr= -0.000306 0.000108 0.000390 Rot= 1.000000 0.000088 0.000088 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1898179. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278456965375 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 53 NOA= 27 NOB= 27 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1877863. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 45 RMS=1.57D-02 Max=1.68D-01 NDo= 45 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.45D-03 Max=1.08D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 45 RMS=1.20D-03 Max=1.66D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 45 RMS=2.19D-04 Max=1.89D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 45 RMS=7.64D-05 Max=8.44D-04 NDo= 48 LinEq1: Iter= 5 NonCon= 45 RMS=1.89D-05 Max=1.83D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 45 RMS=4.05D-06 Max=4.56D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 45 RMS=9.83D-07 Max=1.07D-05 NDo= 48 LinEq1: Iter= 8 NonCon= 45 RMS=2.52D-07 Max=2.45D-06 NDo= 48 LinEq1: Iter= 9 NonCon= 37 RMS=5.67D-08 Max=5.31D-07 NDo= 48 LinEq1: Iter= 10 NonCon= 9 RMS=1.51D-08 Max=9.74D-08 NDo= 48 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=2.23D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148454 0.000037747 0.000086054 2 6 -0.000164455 0.000065358 0.000097521 3 6 0.000064147 -0.000035887 0.000040675 4 6 0.000001933 0.000035000 0.000072550 5 1 0.000025545 0.000002755 0.000022740 6 1 -0.000033762 0.000002655 -0.000010406 7 6 0.000009107 -0.000009627 0.000038096 8 6 -0.000068317 0.000009633 0.000062299 9 6 0.000018874 -0.000024349 0.000020008 10 6 -0.000053263 0.000012865 0.000022939 11 8 0.000156795 0.000079617 -0.000187600 12 16 0.000206021 -0.000042037 -0.000273952 13 8 0.000003812 -0.000152277 0.000003913 14 1 -0.000023456 0.000013364 -0.000003827 15 1 0.000005474 0.000005183 0.000008991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273952 RMS 0.000083307 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 = 0.000000020 at pt 43 Maximum DWI gradient std dev = 0.056496075 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31246 NET REACTION COORDINATE UP TO THIS POINT = 14.06216 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001348 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.301215 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02276 -14.06216 2 -0.02271 -13.74969 3 -0.02266 -13.43722 4 -0.02261 -13.12474 5 -0.02254 -12.81225 6 -0.02247 -12.49975 7 -0.02240 -12.18725 8 -0.02231 -11.87475 9 -0.02222 -11.56225 10 -0.02212 -11.24974 11 -0.02202 -10.93724 12 -0.02190 -10.62474 13 -0.02178 -10.31224 14 -0.02165 -9.99974 15 -0.02150 -9.68724 16 -0.02135 -9.37473 17 -0.02118 -9.06223 18 -0.02100 -8.74973 19 -0.02080 -8.43722 20 -0.02058 -8.12471 21 -0.02035 -7.81220 22 -0.02009 -7.49968 23 -0.01981 -7.18717 24 -0.01950 -6.87466 25 -0.01916 -6.56215 26 -0.01879 -6.24966 27 -0.01838 -5.93717 28 -0.01793 -5.62469 29 -0.01744 -5.31221 30 -0.01689 -4.99973 31 -0.01628 -4.68724 32 -0.01561 -4.37475 33 -0.01486 -4.06224 34 -0.01404 -3.74973 35 -0.01313 -3.43721 36 -0.01212 -3.12469 37 -0.01102 -2.81217 38 -0.00982 -2.49965 39 -0.00853 -2.18714 40 -0.00714 -1.87464 41 -0.00568 -1.56216 42 -0.00418 -1.24969 43 -0.00271 -0.93724 44 -0.00139 -0.62481 45 -0.00040 -0.31241 46 0.00000 0.00000 47 -0.00051 0.31249 48 -0.00221 0.62494 49 -0.00522 0.93743 50 -0.00937 1.24992 51 -0.01433 1.56241 52 -0.01962 1.87486 53 -0.02476 2.18722 54 -0.02936 2.49933 55 -0.03318 2.81103 56 -0.03617 3.12246 57 -0.03840 3.43383 58 -0.03995 3.74443 59 -0.04100 4.05415 60 -0.04172 4.36470 61 -0.04224 4.67605 62 -0.04260 4.98779 63 -0.04282 5.29971 64 -0.04291 5.60828 -------------------------------------------------------------------------- Total number of points: 63 Total number of gradient calculations: 64 Total number of Hessian calculations: 64 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885349 -1.154167 1.751310 2 6 0 -0.575515 0.148337 1.898180 3 6 0 -1.858883 -0.789745 -0.456765 4 6 0 -1.560046 -1.632314 0.550315 5 1 0 -2.356274 -1.131225 -1.364282 6 1 0 -0.074037 0.524507 2.789282 7 6 0 -1.516834 0.643588 -0.392615 8 6 0 -0.904436 1.142080 0.860508 9 6 0 -1.761232 1.408920 -1.441404 10 6 0 -0.660110 2.420660 1.091439 11 8 0 1.353907 -1.093621 -1.744637 12 16 0 1.968769 -0.503896 -0.625246 13 8 0 2.313154 0.786667 -0.182534 14 1 0 -0.652589 -1.889957 2.518760 15 1 0 -1.809915 -2.690740 0.505179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346880 0.000000 3 C 2.440527 2.841266 0.000000 4 C 1.458160 2.440647 1.346639 0.000000 5 H 3.445441 3.930908 1.089768 2.133249 0.000000 6 H 2.133908 1.089518 3.930618 3.445733 5.020175 7 C 2.868295 2.525687 1.474976 2.463881 2.190607 8 C 2.463056 1.473932 2.525495 2.867630 3.496490 9 C 4.186886 3.761358 2.411053 3.640951 2.610050 10 C 3.642191 2.412766 3.760411 4.186800 4.639335 11 O 4.152057 4.305258 3.474619 3.748082 3.729816 12 S 3.770526 3.642317 3.842007 3.886877 4.432349 13 O 4.211533 3.616801 4.468352 4.624956 5.184438 14 H 1.088367 2.132065 3.394018 2.182804 4.307695 15 H 2.183740 3.394783 2.131083 1.088456 2.495091 6 7 8 9 10 6 H 0.000000 7 C 3.495756 0.000000 8 C 2.188864 1.481163 0.000000 9 C 4.639776 1.321144 2.470649 0.000000 10 C 2.611809 2.468680 1.322041 2.941323 0.000000 11 O 5.021333 3.617598 4.109167 4.007338 4.944671 12 S 4.109705 3.676992 3.629326 4.270584 4.290809 13 O 3.820877 3.838413 3.401050 4.309591 3.623982 14 H 2.497507 3.954981 3.465035 5.272056 4.540784 15 H 4.309085 3.465497 3.954321 4.538586 5.271827 11 12 13 14 15 11 O 0.000000 12 S 1.406722 0.000000 13 O 2.625986 1.407177 0.000000 14 H 4.778779 4.321743 4.822544 0.000000 15 H 4.197884 4.509834 5.437371 2.456657 0.000000 Symmetry turned off by external request. Stoichiometry C8H4O2S Framework group C1[X(C8H4O2S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972726 0.8025105 0.7504174 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19056 -1.12200 -1.08490 -0.99112 -0.98384 Alpha occ. eigenvalues -- -0.87896 -0.80691 -0.73932 -0.72341 -0.66940 Alpha occ. eigenvalues -- -0.58491 -0.57566 -0.56370 -0.54807 -0.54689 Alpha occ. eigenvalues -- -0.54419 -0.50153 -0.49578 -0.45571 -0.44404 Alpha occ. eigenvalues -- -0.44329 -0.41233 -0.40884 -0.40404 -0.40069 Alpha occ. eigenvalues -- -0.35543 -0.31035 Alpha virt. eigenvalues -- -0.01701 -0.01656 -0.01153 -0.00586 0.01303 Alpha virt. eigenvalues -- 0.04226 0.04517 0.08934 0.10915 0.14152 Alpha virt. eigenvalues -- 0.14419 0.16213 0.16610 0.19150 0.19677 Alpha virt. eigenvalues -- 0.19868 0.21032 0.21268 0.21459 0.22238 Alpha virt. eigenvalues -- 0.22411 0.30186 0.31006 0.31357 0.32479 Alpha virt. eigenvalues -- 0.35099 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19056 -1.12200 -1.08490 -0.99112 -0.98384 1 1 C 1S 0.00553 0.00012 0.37241 -0.36807 -0.18744 2 1PX 0.00104 0.00075 -0.02151 0.02112 -0.06986 3 1PY 0.00205 0.00129 0.09875 0.00844 -0.14196 4 1PZ -0.00239 0.00097 -0.08441 0.04173 -0.09158 5 2 C 1S 0.00687 0.00351 0.37581 -0.11012 -0.42558 6 1PX 0.00095 0.00137 -0.05503 0.01269 0.00001 7 1PY -0.00070 0.00098 -0.05501 0.20050 -0.02752 8 1PZ -0.00357 -0.00080 -0.09426 -0.04733 0.00649 9 3 C 1S 0.00618 -0.00360 0.36915 -0.04805 0.43957 10 1PX 0.00301 -0.00143 0.05578 -0.01095 0.00414 11 1PY 0.00111 0.00055 0.02586 0.17712 -0.00034 12 1PZ 0.00125 0.00003 0.10509 -0.10364 0.00276 13 4 C 1S 0.00524 -0.00298 0.36751 -0.33430 0.24350 14 1PX 0.00175 -0.00068 0.02532 -0.03251 -0.06318 15 1PY 0.00250 -0.00046 0.12880 -0.01702 0.04454 16 1PZ -0.00072 0.00133 -0.00478 -0.05951 -0.15610 17 5 H 1S 0.00186 -0.00160 0.11612 -0.00281 0.19945 18 6 H 1S 0.00227 0.00202 0.11921 -0.03094 -0.19769 19 7 C 1S 0.00779 -0.00089 0.35872 0.41666 0.26281 20 1PX 0.00369 0.00039 0.01524 0.01380 -0.08544 21 1PY -0.00163 0.00168 -0.05591 0.15874 -0.11014 22 1PZ 0.00072 0.00123 0.06135 -0.04481 -0.15345 23 8 C 1S 0.00780 0.00371 0.36057 0.37709 -0.31424 24 1PX 0.00249 0.00216 -0.01501 -0.02452 -0.08247 25 1PY -0.00288 0.00017 -0.08339 0.14172 -0.04701 26 1PZ -0.00192 0.00062 -0.00439 -0.10201 -0.17524 27 9 C 1S 0.00256 -0.00048 0.13189 0.30668 0.19171 28 1PX 0.00147 -0.00005 0.01964 0.03982 0.00425 29 1PY -0.00152 0.00058 -0.06367 -0.08123 -0.09447 30 1PZ 0.00154 0.00001 0.08431 0.14998 0.06448 31 10 C 1S 0.00226 0.00217 0.13257 0.27850 -0.23116 32 1PX 0.00035 0.00043 -0.01993 -0.03932 0.01010 33 1PY -0.00228 -0.00162 -0.10469 -0.14542 0.13294 34 1PZ -0.00078 -0.00028 -0.01680 -0.05419 -0.01161 35 11 O 1S 0.45180 -0.58369 -0.01032 0.00078 -0.00482 36 1PX 0.10981 -0.08051 -0.00538 -0.00041 -0.00205 37 1PY 0.13525 -0.05801 -0.00206 0.00090 0.00000 38 1PZ 0.19372 -0.14947 -0.00167 -0.00064 -0.00076 39 12 S 1S 0.63416 0.00210 -0.00845 -0.00239 -0.00077 40 1PX -0.05582 0.18030 -0.00867 -0.00174 0.00205 41 1PY 0.14263 0.35434 -0.00187 0.00138 0.00260 42 1PZ -0.14010 0.29372 0.00765 -0.00201 -0.00064 43 1D 0 0.00705 -0.05323 -0.00032 0.00015 -0.00077 44 1D+1 0.05271 -0.03062 -0.00132 -0.00002 -0.00001 45 1D-1 0.08087 -0.00511 -0.00175 -0.00026 -0.00020 46 1D+2 -0.04730 -0.04551 0.00133 0.00029 -0.00037 47 1D-2 0.05265 0.00525 -0.00135 -0.00050 0.00035 48 13 O 1S 0.44801 0.58647 -0.01030 -0.00328 0.00628 49 1PX -0.07424 -0.03692 -0.00203 -0.00153 0.00160 50 1PY -0.22480 -0.17253 0.00417 0.00184 -0.00124 51 1PZ -0.10598 -0.04134 0.00353 0.00022 -0.00199 52 14 H 1S 0.00147 0.00004 0.11300 -0.15405 -0.07737 53 15 H 1S 0.00134 -0.00121 0.11069 -0.13930 0.10004 6 7 8 9 10 O O O O O Eigenvalues -- -0.87896 -0.80691 -0.73932 -0.72341 -0.66940 1 1 C 1S 0.27547 -0.27977 0.00432 -0.03276 -0.26413 2 1PX 0.08575 0.09146 0.00040 -0.07572 -0.07300 3 1PY 0.10293 0.28760 0.00041 0.02972 0.08500 4 1PZ 0.13319 0.07706 0.01168 -0.17219 -0.18300 5 2 C 1S 0.18367 0.32192 0.00977 -0.13385 0.21557 6 1PX 0.00203 0.03808 0.00180 -0.12812 0.04148 7 1PY -0.23115 0.11579 0.00057 -0.01624 0.25797 8 1PZ 0.08073 0.03142 0.01625 -0.26957 -0.02339 9 3 C 1S -0.18691 0.32059 0.00897 -0.13645 -0.21918 10 1PX 0.00221 -0.03514 -0.00880 0.12761 0.03875 11 1PY 0.22163 0.06170 -0.00720 0.17286 -0.20167 12 1PZ -0.10297 -0.10120 -0.01005 0.20127 0.16249 13 4 C 1S -0.27955 -0.27544 0.00124 -0.03649 0.26943 14 1PX 0.08307 -0.09057 -0.00640 0.07814 -0.06960 15 1PY 0.01412 0.15287 -0.00544 0.13791 -0.18584 16 1PZ 0.16637 -0.25507 -0.00401 0.10612 -0.06505 17 5 H 1S -0.07604 0.19187 0.01320 -0.23489 -0.16571 18 6 H 1S 0.07586 0.19430 0.01305 -0.23749 0.16433 19 7 C 1S 0.26597 -0.03290 -0.00719 0.17051 -0.02416 20 1PX -0.06170 -0.04070 -0.01102 0.14061 0.03796 21 1PY 0.08945 -0.28109 0.00331 -0.07675 0.26516 22 1PZ -0.21343 0.04486 -0.01731 0.37474 -0.09452 23 8 C 1S -0.26609 -0.03527 -0.00764 0.17057 0.02261 24 1PX -0.06135 0.03944 0.00324 -0.13833 0.03847 25 1PY -0.20742 -0.23783 0.01614 -0.31599 -0.25437 26 1PZ -0.09329 0.16069 0.01306 -0.21963 0.11520 27 9 C 1S 0.34811 -0.19836 0.01426 -0.29690 0.30690 28 1PX 0.01945 -0.03146 -0.00238 0.02012 0.02374 29 1PY -0.09397 -0.02340 -0.00206 0.03598 0.03398 30 1PZ 0.10090 -0.07057 -0.00035 0.02088 0.02692 31 10 C 1S -0.34463 -0.20355 0.01485 -0.29904 -0.30444 32 1PX 0.01996 0.03207 0.00007 -0.01811 0.02475 33 1PY 0.13662 0.03324 -0.00100 0.01170 -0.00569 34 1PZ 0.00707 0.06694 0.00248 -0.04096 0.04178 35 11 O 1S -0.00099 -0.00106 0.51970 0.02500 0.00244 36 1PX 0.00016 -0.00266 -0.13291 -0.01046 -0.00069 37 1PY 0.00054 0.00041 -0.11496 -0.00515 -0.00115 38 1PZ 0.00004 0.00098 -0.24563 -0.01174 -0.00077 39 12 S 1S 0.00086 0.00108 -0.51884 -0.02794 -0.00164 40 1PX -0.00049 -0.00285 -0.01906 -0.00894 -0.00243 41 1PY -0.00032 0.00018 0.04718 0.00398 0.00038 42 1PZ 0.00085 0.00217 -0.04522 0.00031 0.00202 43 1D 0 0.00006 -0.00003 0.00145 -0.00029 0.00020 44 1D+1 -0.00006 -0.00006 0.00933 0.00012 -0.00011 45 1D-1 -0.00016 -0.00011 0.01245 0.00017 0.00036 46 1D+2 0.00015 0.00037 -0.00851 0.00004 -0.00005 47 1D-2 0.00000 -0.00022 0.00845 -0.00019 -0.00035 48 13 O 1S -0.00148 -0.00278 0.52004 0.02566 0.00027 49 1PX 0.00090 -0.00140 0.06937 -0.00016 -0.00262 50 1PY -0.00081 -0.00085 0.28176 0.01626 0.00054 51 1PZ -0.00032 0.00148 0.08426 0.00499 0.00276 52 14 H 1S 0.14614 -0.19877 0.00660 -0.11095 -0.25365 53 15 H 1S -0.14629 -0.19422 0.00464 -0.11159 0.25360 11 12 13 14 15 O O O O O Eigenvalues -- -0.58491 -0.57566 -0.56370 -0.54807 -0.54689 1 1 C 1S 0.02621 0.02094 0.00033 0.00700 -0.10185 2 1PX -0.09203 -0.15384 -0.04891 -0.00720 -0.00417 3 1PY 0.29410 -0.31199 0.00287 0.00869 -0.11177 4 1PZ -0.30396 -0.19185 0.01280 -0.00015 0.02648 5 2 C 1S -0.00600 -0.01949 0.00712 0.00081 0.02164 6 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0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.08570 47 1D-2 0.00000 0.10460 48 13 O 1S 0.00000 0.00000 1.86946 49 1PX 0.00000 0.00000 0.00000 1.57177 50 1PY 0.00000 0.00000 0.00000 0.00000 1.54404 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 51 1PZ 1.59100 52 14 H 1S 0.00000 0.85116 53 15 H 1S 0.00000 0.00000 0.84861 Gross orbital populations: 1 1 1 C 1S 1.10414 2 1PX 1.02242 3 1PY 1.01485 4 1PZ 1.03002 5 2 C 1S 1.09679 6 1PX 1.00764 7 1PY 0.96261 8 1PZ 0.99914 9 3 C 1S 1.09702 10 1PX 0.99851 11 1PY 0.91923 12 1PZ 1.03428 13 4 C 1S 1.10326 14 1PX 1.02718 15 1PY 1.05922 16 1PZ 0.98372 17 5 H 1S 0.85960 18 6 H 1S 0.86116 19 7 C 1S 1.10579 20 1PX 1.20144 21 1PY 1.04733 22 1PZ 1.03587 23 8 C 1S 1.10489 24 1PX 1.20501 25 1PY 1.06487 26 1PZ 1.01796 27 9 C 1S 1.72210 28 1PX 0.65469 29 1PY 0.45577 30 1PZ 0.84107 31 10 C 1S 1.72330 32 1PX 0.64516 33 1PY 1.06169 34 1PZ 0.23166 35 11 O 1S 1.86935 36 1PX 1.56623 37 1PY 1.57489 38 1PZ 1.56158 39 12 S 1S 1.90035 40 1PX 0.76621 41 1PY 0.83092 42 1PZ 0.82082 43 1D 0 0.06924 44 1D+1 0.07614 45 1D-1 0.19858 46 1D+2 0.08570 47 1D-2 0.10460 48 13 O 1S 1.86946 49 1PX 1.57177 50 1PY 1.54404 51 1PZ 1.59100 52 14 H 1S 0.85116 53 15 H 1S 0.84861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171427 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066179 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.049044 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173376 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859597 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861157 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.390426 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.392732 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.673640 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.661804 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572049 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.852536 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 13 O 6.576262 0.000000 0.000000 14 H 0.000000 0.851164 0.000000 15 H 0.000000 0.000000 0.848608 Mulliken charges: 1 1 C -0.171427 2 C -0.066179 3 C -0.049044 4 C -0.173376 5 H 0.140403 6 H 0.138843 7 C -0.390426 8 C -0.392732 9 C 0.326360 10 C 0.338196 11 O -0.572049 12 S 1.147464 13 O -0.576262 14 H 0.148836 15 H 0.151392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022591 2 C 0.072665 3 C 0.091359 4 C -0.021984 7 C -0.390426 8 C -0.392732 9 C 0.326360 10 C 0.338196 11 O -0.572049 12 S 1.147464 13 O -0.576262 APT charges: 1 1 C -0.171427 2 C -0.066179 3 C -0.049044 4 C -0.173376 5 H 0.140403 6 H 0.138843 7 C -0.390426 8 C -0.392732 9 C 0.326360 10 C 0.338196 11 O -0.572049 12 S 1.147464 13 O -0.576262 14 H 0.148836 15 H 0.151392 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022591 2 C 0.072665 3 C 0.091359 4 C -0.021984 7 C -0.390426 8 C -0.392732 9 C 0.326360 10 C 0.338196 11 O -0.572049 12 S 1.147464 13 O -0.576262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4260 Y= -1.7575 Z= 1.7175 Tot= 2.4940 N-N= 2.951058831707D+02 E-N=-5.246075616408D+02 KE=-3.067555863333D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190558 -0.897254 2 O -1.122003 -0.873454 3 O -1.084902 -1.092446 4 O -0.991116 -0.976233 5 O -0.983835 -0.977316 6 O -0.878963 -0.844509 7 O -0.806912 -0.794863 8 O -0.739320 -0.584214 9 O -0.723413 -0.699765 10 O -0.669398 -0.668571 11 O -0.584906 -0.578396 12 O -0.575665 -0.508642 13 O -0.563700 -0.382135 14 O -0.548070 -0.370242 15 O -0.546893 -0.549852 16 O -0.544188 -0.361767 17 O -0.501534 -0.490974 18 O -0.495780 -0.493926 19 O -0.455706 -0.454930 20 O -0.444042 -0.268188 21 O -0.443292 -0.263309 22 O -0.412326 -0.396856 23 O -0.408844 -0.395922 24 O -0.404036 -0.414732 25 O -0.400685 -0.411707 26 O -0.355429 -0.237621 27 O -0.310349 -0.349956 28 V -0.017007 -0.201673 29 V -0.016561 -0.240620 30 V -0.011527 -0.298626 31 V -0.005862 -0.321065 32 V 0.013032 -0.076825 33 V 0.042265 -0.265382 34 V 0.045175 -0.269274 35 V 0.089342 -0.234787 36 V 0.109145 0.001926 37 V 0.141515 -0.197688 38 V 0.144194 -0.196913 39 V 0.162133 -0.180192 40 V 0.166099 -0.211038 41 V 0.191501 -0.206771 42 V 0.196767 -0.232438 43 V 0.198681 -0.232374 44 V 0.210323 -0.207079 45 V 0.212677 -0.201560 46 V 0.214593 -0.208278 47 V 0.222385 -0.191039 48 V 0.224105 -0.192180 49 V 0.301856 -0.040371 50 V 0.310055 -0.112090 51 V 0.313567 -0.082577 52 V 0.324790 -0.089602 53 V 0.350988 -0.035915 Total kinetic energy from orbitals=-3.067555863333D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 32.414 18.593 111.151 26.835 7.297 78.158 This type of calculation cannot be archived. IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 3 minutes 6.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 19:02:27 2018.