Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11820. 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 17-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.03236 -1.36829 0.26903 C -1.70649 -1.78777 0.26908 C -0.64339 -0.85508 0.26935 C -0.94771 0.5125 0.26956 C -2.29422 0.92913 0.26953 C -3.33065 0.00126 0.26927 H -3.83832 -2.10026 0.26883 H -1.48047 -2.85346 0.26892 C 0.72845 -1.4156 0.26955 C 0.08438 1.59857 0.26985 H -2.52638 1.9938 0.26971 H -4.36643 0.33396 0.26926 S -1.3224 -1.11562 -1.91807 O -1.96333 0.29452 -1.63432 O -0.56135 -2.15746 -2.54431 H 1.12464 1.34805 0.26978 H -0.2188 2.62472 0.27012 H 1.57419 -0.76015 0.26931 H 0.87321 -2.47576 0.26994 Add virtual bond connecting atoms O14 and C4 Dist= 4.10D+00. Add virtual bond connecting atoms O14 and C5 Dist= 3.84D+00. The following ModRedundant input section has been read: B 2 13 F B 5 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 estimate D2E/DX2 ! ! R2 R(1,6) 1.4017 estimate D2E/DX2 ! ! R3 R(1,7) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4142 estimate D2E/DX2 ! ! R5 R(2,8) 1.0894 estimate D2E/DX2 ! ! R6 R(2,13) 2.3201 Frozen ! ! R7 R(3,4) 1.401 estimate D2E/DX2 ! ! R8 R(3,9) 1.4819 estimate D2E/DX2 ! ! R9 R(4,5) 1.4095 estimate D2E/DX2 ! ! R10 R(4,10) 1.4983 estimate D2E/DX2 ! ! R11 R(4,14) 2.1688 estimate D2E/DX2 ! ! R12 R(5,6) 1.3911 estimate D2E/DX2 ! ! R13 R(5,11) 1.0897 estimate D2E/DX2 ! ! R14 R(5,14) 2.0339 Frozen ! ! R15 R(6,12) 1.0879 estimate D2E/DX2 ! ! R16 R(9,18) 1.07 estimate D2E/DX2 ! ! R17 R(9,19) 1.07 estimate D2E/DX2 ! ! R18 R(10,16) 1.07 estimate D2E/DX2 ! ! R19 R(10,17) 1.07 estimate D2E/DX2 ! ! R20 R(13,14) 1.5747 estimate D2E/DX2 ! ! R21 R(13,15) 1.4342 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8435 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.1978 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9587 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.182 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.531 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.287 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7163 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.5141 estimate D2E/DX2 ! ! A9 A(4,3,9) 124.7696 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.7381 estimate D2E/DX2 ! ! A11 A(3,4,10) 123.9147 estimate D2E/DX2 ! ! A12 A(3,4,14) 90.1992 estimate D2E/DX2 ! ! A13 A(5,4,10) 116.3472 estimate D2E/DX2 ! ! A14 A(10,4,14) 113.3037 estimate D2E/DX2 ! ! A15 A(4,5,6) 120.9703 estimate D2E/DX2 ! ! A16 A(4,5,11) 119.4939 estimate D2E/DX2 ! ! A17 A(6,5,11) 119.5358 estimate D2E/DX2 ! ! A18 A(6,5,14) 85.0045 estimate D2E/DX2 ! ! A19 A(11,5,14) 109.8564 estimate D2E/DX2 ! ! A20 A(1,6,5) 119.5498 estimate D2E/DX2 ! ! A21 A(1,6,12) 120.0945 estimate D2E/DX2 ! ! A22 A(5,6,12) 120.3557 estimate D2E/DX2 ! ! A23 A(3,9,18) 120.0 estimate D2E/DX2 ! ! A24 A(3,9,19) 120.0 estimate D2E/DX2 ! ! A25 A(18,9,19) 120.0 estimate D2E/DX2 ! ! A26 A(4,10,16) 120.0 estimate D2E/DX2 ! ! A27 A(4,10,17) 120.0 estimate D2E/DX2 ! ! A28 A(16,10,17) 120.0 estimate D2E/DX2 ! ! A29 A(14,13,15) 160.9409 estimate D2E/DX2 ! ! A30 A(4,14,13) 93.3011 estimate D2E/DX2 ! ! A31 A(5,14,13) 120.9493 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0005 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9985 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9996 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0007 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.001 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9988 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9998 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0004 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0007 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9921 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9996 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0068 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0013 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9996 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -61.3763 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -179.9908 estimate D2E/DX2 ! ! D17 D(9,3,4,10) 0.0083 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 118.6316 estimate D2E/DX2 ! ! D19 D(2,3,9,18) 179.9723 estimate D2E/DX2 ! ! D20 D(2,3,9,19) -0.0277 estimate D2E/DX2 ! ! D21 D(4,3,9,18) -0.0354 estimate D2E/DX2 ! ! D22 D(4,3,9,19) 179.9646 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0008 estimate D2E/DX2 ! ! D24 D(3,4,5,11) 179.999 estimate D2E/DX2 ! ! D25 D(10,4,5,6) -180.0 estimate D2E/DX2 ! ! D26 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D27 D(3,4,10,16) 0.0073 estimate D2E/DX2 ! ! D28 D(3,4,10,17) -179.9927 estimate D2E/DX2 ! ! D29 D(5,4,10,16) -179.9936 estimate D2E/DX2 ! ! D30 D(5,4,10,17) 0.0064 estimate D2E/DX2 ! ! D31 D(14,4,10,16) -107.1006 estimate D2E/DX2 ! ! D32 D(14,4,10,17) 72.8994 estimate D2E/DX2 ! ! D33 D(3,4,14,13) -15.3481 estimate D2E/DX2 ! ! D34 D(10,4,14,13) 112.1706 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -0.0004 estimate D2E/DX2 ! ! D36 D(4,5,6,12) 179.9994 estimate D2E/DX2 ! ! D37 D(11,5,6,1) 179.9998 estimate D2E/DX2 ! ! D38 D(11,5,6,12) -0.0004 estimate D2E/DX2 ! ! D39 D(14,5,6,1) 69.9791 estimate D2E/DX2 ! ! D40 D(14,5,6,12) -110.0211 estimate D2E/DX2 ! ! D41 D(6,5,14,13) -73.0344 estimate D2E/DX2 ! ! D42 D(11,5,14,13) 167.3249 estimate D2E/DX2 ! ! D43 D(15,13,14,4) -118.0706 estimate D2E/DX2 ! ! D44 D(15,13,14,5) -147.2887 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 106 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.032362 -1.368290 0.269033 2 6 0 -1.706491 -1.787772 0.269076 3 6 0 -0.643393 -0.855081 0.269348 4 6 0 -0.947710 0.512496 0.269561 5 6 0 -2.294222 0.929128 0.269529 6 6 0 -3.330647 0.001259 0.269272 7 1 0 -3.838321 -2.100262 0.268828 8 1 0 -1.480467 -2.853457 0.268915 9 6 0 0.728447 -1.415599 0.269552 10 6 0 0.084378 1.598567 0.269848 11 1 0 -2.526378 1.993800 0.269711 12 1 0 -4.366433 0.333963 0.269259 13 16 0 -1.322399 -1.115617 -1.918074 14 8 0 -1.963329 0.294521 -1.634321 15 8 0 -0.561347 -2.157460 -2.544312 16 1 0 1.124639 1.348053 0.269782 17 1 0 -0.218800 2.624717 0.270119 18 1 0 1.574192 -0.760148 0.269314 19 1 0 0.873212 -2.475761 0.269938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390647 0.000000 3 C 2.443472 1.414245 0.000000 4 C 2.807691 2.422185 1.401027 0.000000 5 C 2.413085 2.779743 2.430769 1.409495 0.000000 6 C 1.401656 2.416302 2.820399 2.437161 1.391085 7 H 1.088739 2.154611 3.429000 3.896426 3.400213 8 H 2.148045 1.089390 2.166610 3.407854 3.869127 9 C 3.761107 2.463217 1.481933 2.554810 3.825477 10 C 4.303058 3.830732 2.559304 1.498251 2.471009 11 H 3.399951 3.869432 3.414931 2.164822 1.089689 12 H 2.162732 3.402507 3.908306 3.423382 2.155987 13 S 2.787697 2.320118 2.305156 2.752615 3.148179 14 O 2.744180 2.832813 2.586073 2.168816 2.033928 15 O 3.826697 3.059930 3.101548 3.898182 4.521900 16 H 4.965800 4.224771 2.824842 2.234454 3.444431 17 H 4.884693 4.656531 3.505605 2.234454 2.679999 18 H 4.646523 3.437861 2.219616 2.824820 4.221170 19 H 4.059557 2.669868 2.219616 3.499348 4.650366 6 7 8 9 10 6 C 0.000000 7 H 2.161972 0.000000 8 H 3.401848 2.475233 0.000000 9 C 4.299271 4.617806 2.635666 0.000000 10 C 3.770118 5.391559 4.719032 3.082211 0.000000 11 H 2.148736 4.299132 4.958813 4.713585 2.640503 12 H 1.087908 2.490854 4.299819 5.386907 4.626980 13 S 3.172532 3.475907 2.797856 3.013580 3.759364 14 O 2.362039 3.587834 3.710152 3.714149 3.085369 15 O 4.499483 4.319211 3.040302 3.183042 4.737530 16 H 4.654398 6.043331 4.943608 2.791906 1.070000 17 H 4.070150 5.952004 5.621582 4.149871 1.070000 18 H 4.963586 5.575948 3.703091 1.070000 2.789817 19 H 4.879350 4.726473 2.383791 1.070000 4.149989 11 12 13 14 15 11 H 0.000000 12 H 2.478076 0.000000 13 S 3.988038 4.018937 0.000000 14 O 2.613410 3.065955 1.574737 0.000000 15 O 5.386375 5.348088 1.434158 2.967465 0.000000 16 H 3.707683 5.583928 4.104190 3.777709 4.801071 17 H 2.392273 4.738186 4.471713 3.478518 5.559458 18 H 4.939524 6.040538 3.647089 4.153337 3.798617 19 H 5.615531 5.945454 3.384981 4.398480 3.174787 16 17 18 19 16 H 0.000000 17 H 1.853294 0.000000 18 H 2.155599 3.830422 0.000000 19 H 3.832070 5.216067 1.853294 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400615 -1.692990 1.101027 2 6 0 0.325756 -0.543514 1.392555 3 6 0 -0.044588 0.712099 0.857420 4 6 0 -1.165751 0.782812 0.020240 5 6 0 -1.896395 -0.387026 -0.270132 6 6 0 -1.521401 -1.616023 0.262843 7 1 0 -0.101174 -2.651446 1.521803 8 1 0 1.195970 -0.609178 2.044619 9 6 0 0.801826 1.868173 1.235841 10 6 0 -1.660866 2.049320 -0.608708 11 1 0 -2.767764 -0.327452 -0.921738 12 1 0 -2.092615 -2.512689 0.032084 13 16 0 1.216055 -0.366918 -0.742656 14 8 0 -0.206904 -0.557510 -1.389693 15 8 0 2.599585 -0.022471 -0.587695 16 1 0 -1.149913 2.971850 -0.427695 17 1 0 -2.525412 2.031286 -1.238893 18 1 0 0.572434 2.844224 0.862205 19 1 0 1.642355 1.726842 1.882707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3965582 1.1229305 0.9417859 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.5076272375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.102127832300 A.U. after 21 cycles NFock= 20 Conv=0.47D-08 -V/T= 1.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14387 -1.12009 -1.01590 -0.99530 -0.99088 Alpha occ. eigenvalues -- -0.87787 -0.84961 -0.78776 -0.75261 -0.72563 Alpha occ. eigenvalues -- -0.63368 -0.60609 -0.58124 -0.57848 -0.54630 Alpha occ. eigenvalues -- -0.52930 -0.52562 -0.52134 -0.51436 -0.50583 Alpha occ. eigenvalues -- -0.47147 -0.45109 -0.44968 -0.42392 -0.40887 Alpha occ. eigenvalues -- -0.37092 -0.35095 -0.33541 -0.29430 Alpha virt. eigenvalues -- -0.05028 -0.03411 -0.01359 0.01780 0.03540 Alpha virt. eigenvalues -- 0.08520 0.12958 0.13125 0.14378 0.16014 Alpha virt. eigenvalues -- 0.16765 0.17084 0.17281 0.17649 0.19512 Alpha virt. eigenvalues -- 0.20639 0.21283 0.21870 0.21943 0.22241 Alpha virt. eigenvalues -- 0.22479 0.22784 0.23326 0.28985 0.30418 Alpha virt. eigenvalues -- 0.30441 0.32689 0.33190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.073788 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259317 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.998246 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.979757 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.945369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.236047 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831563 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.330828 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.315260 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855255 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841457 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.899443 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.630995 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.555870 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851016 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849012 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848318 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.842296 Mulliken charges: 1 1 C -0.073788 2 C -0.259317 3 C 0.001754 4 C 0.020243 5 C 0.054631 6 C -0.236047 7 H 0.143837 8 H 0.168437 9 C -0.330828 10 C -0.315260 11 H 0.144745 12 H 0.158543 13 S 1.100557 14 O -0.630995 15 O -0.555870 16 H 0.148984 17 H 0.150988 18 H 0.151682 19 H 0.157704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070050 2 C -0.090880 3 C 0.001754 4 C 0.020243 5 C 0.199376 6 C -0.077504 9 C -0.021442 10 C -0.015288 13 S 1.100557 14 O -0.630995 15 O -0.555870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3431 Y= -0.4447 Z= 0.9362 Tot= 1.6965 N-N= 3.515076272375D+02 E-N=-6.316845243621D+02 KE=-3.440970760827D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007853514 -0.019942790 0.010740384 2 6 -0.045641492 -0.028294664 -0.008747296 3 6 0.151787270 -0.069199210 0.024988828 4 6 0.124713558 0.134158770 0.024866175 5 6 -0.052860351 0.003814951 -0.009453549 6 6 -0.007517510 0.018815670 0.015303588 7 1 -0.000666001 -0.000322858 0.000287401 8 1 0.000614142 -0.002688744 0.004300468 9 6 -0.095249220 0.047926924 0.002257822 10 6 -0.076095774 -0.088438621 0.002375760 11 1 -0.000126601 0.001879895 -0.001586511 12 1 0.000130642 -0.000103918 -0.000705077 13 16 -0.032349413 0.049127347 -0.019385595 14 8 0.038534651 -0.072514171 -0.052624384 15 8 -0.014715587 0.027069895 0.008171920 16 1 -0.001994576 0.001930834 -0.000631462 17 1 0.001769288 -0.002250185 -0.000308160 18 1 0.000061925 -0.002677677 0.000044160 19 1 0.001751532 0.001708553 0.000105528 ------------------------------------------------------------------- Cartesian Forces: Max 0.151787270 RMS 0.043753703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116914392 RMS 0.021337872 Search for a local minimum. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00789 0.00789 0.01005 0.01005 0.01258 Eigenvalues --- 0.01829 0.02038 0.02122 0.02133 0.02170 Eigenvalues --- 0.02581 0.02953 0.03119 0.03855 0.04637 Eigenvalues --- 0.07225 0.11634 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17134 Eigenvalues --- 0.21449 0.21501 0.22136 0.23092 0.25000 Eigenvalues --- 0.25000 0.32562 0.34349 0.34849 0.34883 Eigenvalues --- 0.34959 0.35055 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37906 0.40849 0.43057 0.45284 Eigenvalues --- 0.45551 0.46890 0.56428 1.033751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.96408075D-02 EMin= 7.89083884D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.06025624 RMS(Int)= 0.00131863 Iteration 2 RMS(Cart)= 0.00183135 RMS(Int)= 0.00032299 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00032299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032299 Iteration 1 RMS(Cart)= 0.00015894 RMS(Int)= 0.00005323 Iteration 2 RMS(Cart)= 0.00003534 RMS(Int)= 0.00005799 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00006070 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00006153 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00006177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 0.00303 0.00000 0.00198 0.00197 2.62991 R2 2.64875 0.02461 0.00000 0.02676 0.02664 2.67539 R3 2.05742 0.00071 0.00000 0.00102 0.00102 2.05844 R4 2.67254 0.04414 0.00000 0.05399 0.05386 2.72640 R5 2.05865 0.00276 0.00000 0.00396 0.00396 2.06261 R6 4.38439 0.03158 0.00000 0.00000 0.00000 4.38439 R7 2.64756 0.04376 0.00000 0.05297 0.05285 2.70041 R8 2.80045 -0.10426 0.00000 -0.15168 -0.15168 2.64877 R9 2.66356 0.04154 0.00000 0.05466 0.05505 2.71861 R10 2.83128 -0.11691 0.00000 -0.17725 -0.17725 2.65404 R11 4.09847 0.03208 0.00000 0.11283 0.11299 4.21145 R12 2.62877 0.00140 0.00000 0.00117 0.00107 2.62984 R13 2.05921 0.00186 0.00000 0.00268 0.00268 2.06190 R14 3.84357 0.01032 0.00000 0.00000 0.00000 3.84356 R15 2.05585 -0.00016 0.00000 -0.00022 -0.00022 2.05563 R16 2.02201 -0.00159 0.00000 -0.00217 -0.00217 2.01983 R17 2.02201 -0.00146 0.00000 -0.00199 -0.00199 2.02002 R18 2.02201 -0.00239 0.00000 -0.00327 -0.00327 2.01874 R19 2.02201 -0.00266 0.00000 -0.00363 -0.00363 2.01837 R20 2.97582 -0.08467 0.00000 -0.08222 -0.08217 2.89365 R21 2.71017 -0.03104 0.00000 -0.01766 -0.01766 2.69251 A1 2.09166 0.00776 0.00000 0.01091 0.01065 2.10231 A2 2.09785 -0.00366 0.00000 -0.00492 -0.00481 2.09304 A3 2.09367 -0.00409 0.00000 -0.00599 -0.00588 2.08780 A4 2.11503 0.00405 0.00000 0.00760 0.00719 2.12222 A5 2.08621 -0.00198 0.00000 -0.00369 -0.00404 2.08217 A6 2.08195 -0.00207 0.00000 -0.00391 -0.00428 2.07767 A7 2.07199 -0.01248 0.00000 -0.01780 -0.01798 2.05401 A8 2.03355 0.01743 0.00000 0.02954 0.02954 2.06309 A9 2.17764 -0.00495 0.00000 -0.01174 -0.01173 2.16591 A10 2.08982 -0.00492 0.00000 -0.00723 -0.00722 2.08260 A11 2.16272 -0.00742 0.00000 -0.01740 -0.01737 2.14535 A12 1.57427 0.00336 0.00000 0.01436 0.01345 1.58772 A13 2.03064 0.01234 0.00000 0.02464 0.02454 2.05518 A14 1.97752 0.00542 0.00000 0.01531 0.01589 1.99342 A15 2.11133 0.00536 0.00000 0.00895 0.00852 2.11985 A16 2.08556 -0.00884 0.00000 -0.01818 -0.01820 2.06736 A17 2.08629 0.00348 0.00000 0.00923 0.00921 2.09550 A18 1.48361 0.00460 0.00000 0.00387 0.00334 1.48695 A19 1.91736 -0.00259 0.00000 -0.01236 -0.01161 1.90575 A20 2.08654 0.00022 0.00000 -0.00243 -0.00281 2.08373 A21 2.09604 -0.00017 0.00000 0.00107 0.00120 2.09725 A22 2.10060 -0.00005 0.00000 0.00137 0.00151 2.10211 A23 2.09440 0.00158 0.00000 0.00392 0.00392 2.09832 A24 2.09440 0.00120 0.00000 0.00298 0.00298 2.09737 A25 2.09440 -0.00278 0.00000 -0.00690 -0.00690 2.08750 A26 2.09440 0.00119 0.00000 0.00295 0.00295 2.09734 A27 2.09440 0.00048 0.00000 0.00119 0.00118 2.09558 A28 2.09440 -0.00166 0.00000 -0.00413 -0.00413 2.09026 A29 2.80895 -0.01960 0.00000 -0.03614 -0.03614 2.77281 A30 1.62841 0.00713 0.00000 0.02960 0.02952 1.65793 A31 2.11096 0.00457 0.00000 0.00046 -0.00128 2.10969 D1 -0.00001 0.00784 0.00000 0.04283 0.04328 0.04327 D2 3.14157 -0.00139 0.00000 -0.00860 -0.00831 3.13326 D3 -3.14159 0.00580 0.00000 0.03380 0.03403 -3.10756 D4 -0.00001 -0.00344 0.00000 -0.01763 -0.01756 -0.01757 D5 0.00002 0.00029 0.00000 0.00530 0.00539 0.00541 D6 -3.14157 -0.00251 0.00000 -0.00965 -0.00988 3.13173 D7 -3.14159 0.00233 0.00000 0.01431 0.01462 -3.12697 D8 0.00001 -0.00047 0.00000 -0.00065 -0.00066 -0.00065 D9 -0.00001 -0.00958 0.00000 -0.05334 -0.05343 -0.05344 D10 3.14145 -0.00597 0.00000 -0.03430 -0.03415 3.10730 D11 -3.14159 -0.00036 0.00000 -0.00203 -0.00197 3.13962 D12 -0.00012 0.00324 0.00000 0.01701 0.01730 0.01718 D13 0.00002 0.00327 0.00000 0.01621 0.01647 0.01649 D14 -3.14159 0.00441 0.00000 0.02753 0.02756 -3.11402 D15 -1.07122 0.01107 0.00000 0.05141 0.05117 -1.02005 D16 -3.14143 -0.00066 0.00000 -0.00453 -0.00405 3.13770 D17 0.00014 0.00048 0.00000 0.00679 0.00705 0.00719 D18 2.07051 0.00714 0.00000 0.03067 0.03065 2.10116 D19 3.14111 -0.00189 0.00000 -0.00994 -0.01008 3.13102 D20 -0.00048 -0.00202 0.00000 -0.01071 -0.01085 -0.01134 D21 -0.00062 0.00196 0.00000 0.01038 0.01053 0.00991 D22 3.14098 0.00183 0.00000 0.00961 0.00976 -3.13245 D23 -0.00001 0.00473 0.00000 0.03126 0.03091 0.03090 D24 3.14158 -0.00006 0.00000 -0.00241 -0.00214 3.13943 D25 -3.14159 0.00368 0.00000 0.02078 0.02039 -3.12120 D26 0.00000 -0.00111 0.00000 -0.01289 -0.01267 -0.01267 D27 0.00013 0.00142 0.00000 0.00558 0.00525 0.00537 D28 -3.14147 0.00087 0.00000 0.00229 0.00196 -3.13951 D29 -3.14148 0.00253 0.00000 0.01655 0.01618 -3.12530 D30 0.00011 0.00198 0.00000 0.01326 0.01289 0.01300 D31 -1.86926 -0.00284 0.00000 -0.01549 -0.01479 -1.88404 D32 1.27234 -0.00339 0.00000 -0.01878 -0.01807 1.25426 D33 -0.26788 0.00772 0.00000 0.05016 0.05078 -0.21710 D34 1.95775 0.00291 0.00000 0.04331 0.04394 2.00169 D35 -0.00001 -0.00657 0.00000 -0.04230 -0.04244 -0.04245 D36 3.14158 -0.00376 0.00000 -0.02731 -0.02713 3.11445 D37 3.14159 -0.00177 0.00000 -0.00862 -0.00886 3.13273 D38 -0.00001 0.00103 0.00000 0.00638 0.00645 0.00645 D39 1.22137 -0.00181 0.00000 0.00240 0.00160 1.22297 D40 -1.92023 0.00100 0.00000 0.01740 0.01691 -1.90332 D41 -1.27469 0.01648 0.00000 0.07548 0.07524 -1.19945 D42 2.92037 0.01135 0.00000 0.06550 0.06544 2.98581 D43 -2.06072 0.00682 0.00000 0.01703 0.01651 -2.04421 D44 -2.57067 -0.00719 0.00000 -0.01890 -0.01838 -2.58905 Item Value Threshold Converged? Maximum Force 0.116914 0.000450 NO RMS Force 0.021258 0.000300 NO Maximum Displacement 0.308107 0.001800 NO RMS Displacement 0.059400 0.001200 NO Predicted change in Energy=-4.966098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000255 -1.378242 0.260133 2 6 0 -1.674243 -1.800627 0.251380 3 6 0 -0.581064 -0.860053 0.293843 4 6 0 -0.902177 0.532306 0.278045 5 6 0 -2.282322 0.936710 0.241962 6 6 0 -3.313575 0.002406 0.258740 7 1 0 -3.804535 -2.112858 0.259398 8 1 0 -1.454103 -2.869645 0.260559 9 6 0 0.726270 -1.364661 0.324198 10 6 0 0.074995 1.541071 0.283140 11 1 0 -2.511332 2.003470 0.232347 12 1 0 -4.351713 0.327289 0.256335 13 16 0 -1.430519 -1.102394 -1.947714 14 8 0 -1.969008 0.302925 -1.665132 15 8 0 -0.724390 -2.146288 -2.612366 16 1 0 1.111834 1.284089 0.294459 17 1 0 -0.216514 2.568544 0.272664 18 1 0 1.560439 -0.696741 0.346212 19 1 0 0.894781 -2.420242 0.326175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391687 0.000000 3 C 2.474297 1.442749 0.000000 4 C 2.837683 2.457513 1.428995 0.000000 5 C 2.423790 2.804079 2.474939 1.438626 0.000000 6 C 1.415755 2.436881 2.865604 2.469009 1.391649 7 H 1.089278 2.153067 3.458537 3.926948 3.408416 8 H 2.148224 1.091488 2.191293 3.446476 3.895462 9 C 3.727101 2.440867 1.401668 2.500491 3.788759 10 C 4.240292 3.771973 2.489161 1.404456 2.433904 11 H 3.416987 3.895155 3.453908 2.180778 1.091108 12 H 2.176072 3.420073 3.953351 3.455692 2.157309 13 S 2.723004 2.320118 2.409333 2.811653 3.110979 14 O 2.756164 2.860915 2.667676 2.228606 2.033927 15 O 3.744423 3.036897 3.181351 3.944737 4.480984 16 H 4.898823 4.156868 2.731895 2.149811 3.412290 17 H 4.829751 4.605983 3.447988 2.148588 2.632753 18 H 4.612134 3.419170 2.148359 2.753122 4.176822 19 H 4.032546 2.643747 2.147871 3.456719 4.622791 6 7 8 9 10 6 C 0.000000 7 H 2.171494 0.000000 8 H 3.421449 2.469263 0.000000 9 C 4.265385 4.592624 2.650104 0.000000 10 C 3.721624 5.329401 4.668304 2.978108 0.000000 11 H 2.156049 4.314773 4.986560 4.672774 2.627828 12 H 1.087790 2.500746 4.314690 5.352870 4.590178 13 S 3.104017 3.395340 2.828463 3.143583 3.772425 14 O 2.366317 3.592907 3.746814 3.742033 3.083297 15 O 4.423122 4.211347 3.051135 3.367308 4.756005 16 H 4.607410 5.975882 4.882488 2.676831 1.068271 17 H 4.022069 5.898271 5.577246 4.044948 1.068078 18 H 4.924679 5.549403 3.717030 1.068850 2.686694 19 H 4.856338 4.709832 2.392388 1.068948 4.045478 11 12 13 14 15 11 H 0.000000 12 H 2.489411 0.000000 13 S 3.945531 3.928766 0.000000 14 O 2.605072 3.061032 1.531256 0.000000 15 O 5.339106 5.244569 1.424814 2.906023 0.000000 16 H 3.694415 5.546826 4.145625 3.780777 4.856834 17 H 2.363709 4.703548 4.458663 3.458225 5.550764 18 H 4.887067 6.000855 3.791106 4.183519 4.009340 19 H 5.583872 5.922795 3.509175 4.425181 3.366271 16 17 18 19 16 H 0.000000 17 H 1.847921 0.000000 18 H 2.031653 3.718207 0.000000 19 H 3.710820 5.111343 1.847690 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071378 -1.588784 1.247663 2 6 0 0.402861 -0.295111 1.443371 3 6 0 -0.225626 0.843022 0.817926 4 6 0 -1.318136 0.594039 -0.068897 5 6 0 -1.756137 -0.759191 -0.284696 6 6 0 -1.163174 -1.829059 0.378980 7 1 0 0.404381 -2.424994 1.758479 8 1 0 1.240645 -0.130480 2.123342 9 6 0 0.284864 2.118201 1.097199 10 6 0 -1.987932 1.616433 -0.760691 11 1 0 -2.592884 -0.932791 -0.963102 12 1 0 -1.524151 -2.843188 0.222377 13 16 0 1.285637 -0.257461 -0.701911 14 8 0 -0.029354 -0.688981 -1.357146 15 8 0 2.583615 0.317313 -0.579497 16 1 0 -1.684792 2.633733 -0.640647 17 1 0 -2.800844 1.378679 -1.411411 18 1 0 -0.149963 2.982980 0.643852 19 1 0 1.111261 2.231483 1.765692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3823540 1.1272159 0.9467289 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6945316321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994262 0.047562 0.010157 -0.095282 Ang= 12.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.515016320690E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011698519 -0.011632605 0.011365711 2 6 -0.038112318 -0.011466851 -0.006702352 3 6 0.078343091 -0.045945357 0.018432800 4 6 0.064410998 0.077613195 0.019631097 5 6 -0.040292440 -0.007847151 -0.006327270 6 6 0.002460731 0.014014848 0.014453133 7 1 -0.000493427 0.000445857 0.000338960 8 1 0.001336167 -0.000157293 0.002643350 9 6 -0.054542693 0.025355927 0.000601170 10 6 -0.041582981 -0.046698381 0.001948112 11 1 -0.000057758 -0.000102552 -0.001973026 12 1 0.000902219 -0.000898599 -0.000468342 13 16 -0.022429114 0.042831518 -0.015820175 14 8 0.027947051 -0.060599096 -0.044576019 15 8 -0.009330411 0.020694240 0.006393223 16 1 0.004293776 0.004536514 -0.000200026 17 1 0.004233942 0.004179061 -0.000300022 18 1 0.005707673 -0.002217302 0.000257147 19 1 0.005506975 -0.002105971 0.000302528 ------------------------------------------------------------------- Cartesian Forces: Max 0.078343091 RMS 0.026685764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066044245 RMS 0.012613176 Search for a local minimum. Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.06D-02 DEPred=-4.97D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0537D+00 Trust test= 1.02D+00 RLast= 3.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.00789 0.01005 0.01005 0.01295 Eigenvalues --- 0.01822 0.02042 0.02118 0.02133 0.02170 Eigenvalues --- 0.02624 0.02953 0.03169 0.03838 0.04647 Eigenvalues --- 0.07292 0.11620 0.15505 0.15981 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.17333 Eigenvalues --- 0.21032 0.21490 0.21687 0.23190 0.24408 Eigenvalues --- 0.25045 0.31342 0.33563 0.34856 0.34892 Eigenvalues --- 0.34960 0.35069 0.37230 0.37230 0.37230 Eigenvalues --- 0.37443 0.38660 0.41001 0.44348 0.44806 Eigenvalues --- 0.45624 0.48701 0.54896 1.026851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.71920115D-02 EMin= 7.89081776D-03 Quartic linear search produced a step of 0.87070. Iteration 1 RMS(Cart)= 0.06499120 RMS(Int)= 0.00286162 Iteration 2 RMS(Cart)= 0.00390183 RMS(Int)= 0.00106247 Iteration 3 RMS(Cart)= 0.00001232 RMS(Int)= 0.00106243 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106243 Iteration 1 RMS(Cart)= 0.00022506 RMS(Int)= 0.00009230 Iteration 2 RMS(Cart)= 0.00006104 RMS(Int)= 0.00010104 Iteration 3 RMS(Cart)= 0.00001661 RMS(Int)= 0.00010609 Iteration 4 RMS(Cart)= 0.00000452 RMS(Int)= 0.00010763 Iteration 5 RMS(Cart)= 0.00000123 RMS(Int)= 0.00010806 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00010818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62991 -0.00838 0.00171 -0.03932 -0.03772 2.59219 R2 2.67539 0.00819 0.02320 -0.01247 0.01034 2.68573 R3 2.05844 0.00006 0.00089 -0.00125 -0.00036 2.05808 R4 2.72640 0.02515 0.04690 0.02681 0.07374 2.80014 R5 2.06261 0.00045 0.00345 -0.00384 -0.00039 2.06222 R6 4.38439 0.02620 0.00000 0.00000 0.00000 4.38439 R7 2.70041 0.03340 0.04602 0.06187 0.10810 2.80851 R8 2.64877 -0.04796 -0.13207 -0.01207 -0.14413 2.50463 R9 2.71861 0.02516 0.04793 0.03054 0.07966 2.79827 R10 2.65404 -0.05027 -0.15433 0.00709 -0.14724 2.50680 R11 4.21145 0.02218 0.09838 0.03135 0.13070 4.34216 R12 2.62984 -0.00860 0.00093 -0.03601 -0.03535 2.59449 R13 2.06190 -0.00007 0.00233 -0.00449 -0.00215 2.05974 R14 3.84356 0.01195 0.00000 0.00000 0.00000 3.84357 R15 2.05563 -0.00113 -0.00019 -0.00535 -0.00555 2.05008 R16 2.01983 0.00307 -0.00189 0.01793 0.01604 2.03587 R17 2.02002 0.00295 -0.00173 0.01705 0.01532 2.03534 R18 2.01874 0.00307 -0.00284 0.01958 0.01673 2.03547 R19 2.01837 0.00287 -0.00316 0.01914 0.01598 2.03435 R20 2.89365 -0.06604 -0.07154 -0.10024 -0.17174 2.72191 R21 2.69251 -0.02277 -0.01537 -0.01916 -0.03454 2.65797 A1 2.10231 0.00443 0.00927 -0.00561 0.00043 2.10274 A2 2.09304 -0.00153 -0.00419 0.00872 0.00523 2.09827 A3 2.08780 -0.00292 -0.00512 -0.00357 -0.00808 2.07972 A4 2.12222 0.00597 0.00626 0.02995 0.03160 2.15382 A5 2.08217 -0.00184 -0.00352 -0.00306 -0.00814 2.07403 A6 2.07767 -0.00449 -0.00373 -0.03053 -0.03588 2.04179 A7 2.05401 -0.01054 -0.01566 -0.02609 -0.04307 2.01094 A8 2.06309 0.01043 0.02572 0.01297 0.03908 2.10217 A9 2.16591 0.00007 -0.01021 0.01292 0.00314 2.16905 A10 2.08260 -0.00803 -0.00629 -0.03617 -0.04354 2.03907 A11 2.14535 -0.00029 -0.01513 0.01666 0.00210 2.14744 A12 1.58772 -0.00032 0.01171 -0.03398 -0.02353 1.56419 A13 2.05518 0.00832 0.02137 0.01930 0.04072 2.09591 A14 1.99342 0.00190 0.01384 0.01612 0.02971 2.02313 A15 2.11985 0.00624 0.00742 0.02979 0.03418 2.15403 A16 2.06736 -0.00664 -0.01585 -0.01989 -0.03592 2.03145 A17 2.09550 0.00027 0.00802 -0.01140 -0.00331 2.09219 A18 1.48695 0.00735 0.00291 0.05633 0.05750 1.54445 A19 1.90575 -0.00291 -0.01011 -0.01373 -0.02353 1.88222 A20 2.08373 0.00140 -0.00245 0.00142 -0.00398 2.07974 A21 2.09725 -0.00134 0.00105 -0.00709 -0.00495 2.09230 A22 2.10211 -0.00009 0.00131 0.00533 0.00774 2.10985 A23 2.09832 0.00370 0.00341 0.03045 0.03384 2.13216 A24 2.09737 0.00332 0.00259 0.02845 0.03103 2.12840 A25 2.08750 -0.00701 -0.00601 -0.05891 -0.06493 2.02257 A26 2.09734 0.00381 0.00256 0.03372 0.03628 2.13362 A27 2.09558 0.00335 0.00103 0.03264 0.03366 2.12924 A28 2.09026 -0.00716 -0.00360 -0.06634 -0.06994 2.02032 A29 2.77281 -0.01655 -0.03147 -0.05221 -0.08368 2.68913 A30 1.65793 0.00439 0.02570 -0.02862 -0.00213 1.65580 A31 2.10969 0.00083 -0.00111 0.01518 0.01267 2.12236 D1 0.04327 0.00802 0.03768 0.11903 0.15859 0.20186 D2 3.13326 -0.00031 -0.00723 0.03517 0.02852 -3.12140 D3 -3.10756 0.00549 0.02963 0.06115 0.09191 -3.01565 D4 -0.01757 -0.00284 -0.01529 -0.02270 -0.03816 -0.05573 D5 0.00541 -0.00016 0.00469 -0.03210 -0.02675 -0.02134 D6 3.13173 -0.00283 -0.00860 -0.05695 -0.06569 3.06605 D7 -3.12697 0.00235 0.01273 0.02554 0.03916 -3.08781 D8 -0.00065 -0.00032 -0.00057 0.00069 0.00023 -0.00042 D9 -0.05344 -0.00858 -0.04652 -0.09634 -0.14203 -0.19548 D10 3.10730 -0.00645 -0.02974 -0.08537 -0.11462 2.99268 D11 3.13962 -0.00035 -0.00172 -0.01348 -0.01495 3.12468 D12 0.01718 0.00178 0.01506 -0.00251 0.01247 0.02966 D13 0.01649 0.00217 0.01434 -0.00834 0.00660 0.02309 D14 -3.11402 0.00257 0.02400 0.01493 0.03763 -3.07640 D15 -1.02005 0.00460 0.04455 0.01597 0.05789 -0.96216 D16 3.13770 0.00002 -0.00353 -0.02005 -0.02161 3.11610 D17 0.00719 0.00042 0.00613 0.00322 0.00942 0.01661 D18 2.10116 0.00245 0.02669 0.00426 0.02969 2.13085 D19 3.13102 -0.00109 -0.00878 -0.00066 -0.00963 3.12140 D20 -0.01134 -0.00135 -0.00945 -0.01186 -0.02150 -0.03283 D21 0.00991 0.00130 0.00917 0.01153 0.02089 0.03080 D22 -3.13245 0.00105 0.00850 0.00033 0.00901 -3.12344 D23 0.03090 0.00500 0.02692 0.09224 0.11700 0.14790 D24 3.13943 0.00033 -0.00187 0.03960 0.03689 -3.10686 D25 -3.12120 0.00457 0.01775 0.07018 0.08672 -3.03448 D26 -0.01267 -0.00009 -0.01103 0.01754 0.00661 -0.00606 D27 0.00537 0.00027 0.00457 -0.02543 -0.02138 -0.01601 D28 -3.13951 -0.00003 0.00170 -0.01903 -0.01784 3.12583 D29 -3.12530 0.00076 0.01408 -0.00218 0.01112 -3.11418 D30 0.01300 0.00046 0.01122 0.00423 0.01466 0.02766 D31 -1.88404 -0.00067 -0.01287 -0.00353 -0.01510 -1.89914 D32 1.25426 -0.00097 -0.01574 0.00287 -0.01156 1.24270 D33 -0.21710 0.00148 0.04421 -0.09036 -0.04527 -0.26236 D34 2.00169 0.00165 0.03826 -0.08489 -0.04602 1.95567 D35 -0.04245 -0.00638 -0.03696 -0.07367 -0.11212 -0.15457 D36 3.11445 -0.00370 -0.02362 -0.04863 -0.07267 3.04179 D37 3.13273 -0.00151 -0.00772 -0.02004 -0.02878 3.10395 D38 0.00645 0.00117 0.00562 0.00500 0.01067 0.01712 D39 1.22297 -0.00247 0.00139 -0.03569 -0.03498 1.18798 D40 -1.90332 0.00022 0.01473 -0.01065 0.00447 -1.89884 D41 -1.19945 0.00955 0.06551 -0.09835 -0.03379 -1.23323 D42 2.98581 0.00696 0.05698 -0.10470 -0.04761 2.93820 D43 -2.04421 0.00431 0.01437 -0.01112 0.00265 -2.04157 D44 -2.58905 -0.00423 -0.01600 0.02400 0.00860 -2.58044 Item Value Threshold Converged? Maximum Force 0.065880 0.000450 NO RMS Force 0.012351 0.000300 NO Maximum Displacement 0.315588 0.001800 NO RMS Displacement 0.063834 0.001200 NO Predicted change in Energy=-3.159078D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001314 -1.383152 0.328565 2 6 0 -1.700417 -1.802884 0.213987 3 6 0 -0.537370 -0.889360 0.305880 4 6 0 -0.866151 0.559644 0.273020 5 6 0 -2.300245 0.917734 0.184340 6 6 0 -3.316782 0.002351 0.301376 7 1 0 -3.810483 -2.110896 0.370363 8 1 0 -1.490561 -2.873785 0.219046 9 6 0 0.695157 -1.374192 0.355748 10 6 0 0.058136 1.511171 0.272446 11 1 0 -2.531404 1.981356 0.126861 12 1 0 -4.353556 0.321079 0.321941 13 16 0 -1.419310 -1.054604 -1.964086 14 8 0 -1.985052 0.245248 -1.709143 15 8 0 -0.653236 -1.979286 -2.696511 16 1 0 1.111465 1.289258 0.310544 17 1 0 -0.198735 2.555903 0.233998 18 1 0 1.561231 -0.735285 0.404374 19 1 0 0.891198 -2.433238 0.361628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371727 0.000000 3 C 2.513038 1.481772 0.000000 4 C 2.887293 2.506197 1.486200 0.000000 5 C 2.409642 2.786114 2.527467 1.480783 0.000000 6 C 1.421224 2.424695 2.918955 2.513359 1.372942 7 H 1.089088 2.138154 3.494220 3.976223 3.389398 8 H 2.125171 1.091281 2.203192 3.490163 3.877165 9 C 3.696582 2.437754 1.325395 2.486815 3.775545 10 C 4.211946 3.752184 2.473519 1.326541 2.433494 11 H 3.403148 3.875384 3.499890 2.194469 1.089968 12 H 2.175547 3.400297 4.003585 3.495897 2.142666 13 S 2.804805 2.320118 2.440875 2.813615 3.046621 14 O 2.799416 2.823878 2.728266 2.297772 2.033927 15 O 3.875556 3.098177 3.196203 3.912751 4.405073 16 H 4.904799 4.180592 2.732226 2.108249 3.434200 17 H 4.835240 4.610257 3.462611 2.105235 2.665034 18 H 4.608937 3.437203 2.106554 2.754320 4.206172 19 H 4.031801 2.671256 2.104156 3.471811 4.630956 6 7 8 9 10 6 C 0.000000 7 H 2.171247 0.000000 8 H 3.407935 2.446821 0.000000 9 C 4.241873 4.565494 2.654210 0.000000 10 C 3.696951 5.300488 4.650715 2.956020 0.000000 11 H 2.136290 4.294399 4.966311 4.660771 2.635904 12 H 1.084855 2.492343 4.291210 5.325841 4.569661 13 S 3.138451 3.504727 2.842633 3.155113 3.710543 14 O 2.423776 3.634275 3.700108 3.750984 3.115104 15 O 4.473108 4.403549 3.162548 3.391251 4.637246 16 H 4.611463 5.982491 4.910178 2.696168 1.077125 17 H 4.030804 5.902739 5.581267 4.032308 1.076534 18 H 4.934544 5.545158 3.731081 1.077336 2.706152 19 H 4.862388 4.712726 2.426353 1.077054 4.032407 11 12 13 14 15 11 H 0.000000 12 H 2.472815 0.000000 13 S 3.850437 3.965882 0.000000 14 O 2.585243 3.121036 1.440374 0.000000 15 O 5.213984 5.300481 1.406539 2.774380 0.000000 16 H 3.712579 5.550132 4.131884 3.841551 4.779114 17 H 2.404772 4.718549 4.399675 3.507969 5.418708 18 H 4.920042 6.008944 3.820366 4.243173 4.008353 19 H 5.590882 5.924127 3.556406 4.442431 3.455945 16 17 18 19 16 H 0.000000 17 H 1.823972 0.000000 18 H 2.076022 3.736097 0.000000 19 H 3.729357 5.108401 1.825874 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299968 -1.589962 1.286875 2 6 0 0.311468 -0.373397 1.453467 3 6 0 -0.198501 0.884217 0.858499 4 6 0 -1.276394 0.715754 -0.150736 5 6 0 -1.730771 -0.667886 -0.418690 6 6 0 -1.333663 -1.751510 0.324974 7 1 0 0.050003 -2.459837 1.840907 8 1 0 1.115087 -0.284248 2.186367 9 6 0 0.336951 2.050080 1.191256 10 6 0 -1.794257 1.729428 -0.831908 11 1 0 -2.497742 -0.786343 -1.184035 12 1 0 -1.762065 -2.733011 0.151659 13 16 0 1.287987 -0.328496 -0.650657 14 8 0 0.081420 -0.704930 -1.341431 15 8 0 2.581756 0.217444 -0.570243 16 1 0 -1.471881 2.746329 -0.682962 17 1 0 -2.565048 1.586348 -1.569698 18 1 0 0.000223 2.979165 0.762226 19 1 0 1.129027 2.127068 1.917019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3565958 1.1300704 0.9589419 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8201670993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999177 -0.006185 0.024889 0.031421 Ang= -4.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.245098047536E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003787502 -0.007519836 0.003679235 2 6 -0.006018037 -0.005689793 0.007246505 3 6 -0.023356795 0.002813362 0.007911014 4 6 -0.010767688 -0.008460887 0.011506486 5 6 -0.008537386 -0.001100719 0.005442402 6 6 0.001072806 0.008143180 0.009927246 7 1 -0.001009591 0.000072480 0.000675489 8 1 0.002467371 -0.000594305 0.000185143 9 6 0.018044594 -0.004634172 0.004135797 10 6 0.012495196 0.011784124 0.002487239 11 1 0.000674785 0.000737705 -0.002960452 12 1 -0.000939268 -0.000397493 -0.000041740 13 16 -0.010926507 0.003955018 -0.020679775 14 8 0.008296905 -0.008202720 -0.030204630 15 8 -0.001387161 0.005826428 0.000266234 16 1 0.003363779 0.003554580 0.000170983 17 1 0.003320787 0.003663835 -0.000214070 18 1 0.004656238 -0.001914206 0.000359775 19 1 0.004762469 -0.002036581 0.000107121 ------------------------------------------------------------------- Cartesian Forces: Max 0.030204630 RMS 0.008211270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028852569 RMS 0.006109710 Search for a local minimum. Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.70D-02 DEPred=-3.16D-02 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 5.39D-01 DXNew= 8.4853D-01 1.6179D+00 Trust test= 8.54D-01 RLast= 5.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.00789 0.01005 0.01006 0.01383 Eigenvalues --- 0.01815 0.02075 0.02137 0.02173 0.02177 Eigenvalues --- 0.02575 0.02952 0.03063 0.03844 0.04677 Eigenvalues --- 0.07129 0.11670 0.14739 0.15793 0.15954 Eigenvalues --- 0.15978 0.16000 0.16000 0.16002 0.17167 Eigenvalues --- 0.20904 0.21729 0.21962 0.23174 0.23998 Eigenvalues --- 0.25035 0.33554 0.34823 0.34859 0.34949 Eigenvalues --- 0.35062 0.35422 0.37230 0.37230 0.37232 Eigenvalues --- 0.37441 0.38801 0.43410 0.43934 0.45448 Eigenvalues --- 0.46791 0.51128 0.59811 1.022791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.97247085D-02 EMin= 7.89078282D-03 Quartic linear search produced a step of 0.03959. Iteration 1 RMS(Cart)= 0.13294423 RMS(Int)= 0.00735513 Iteration 2 RMS(Cart)= 0.01219561 RMS(Int)= 0.00238104 Iteration 3 RMS(Cart)= 0.00012676 RMS(Int)= 0.00237999 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00237999 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00237999 Iteration 1 RMS(Cart)= 0.00107615 RMS(Int)= 0.00028066 Iteration 2 RMS(Cart)= 0.00017413 RMS(Int)= 0.00030046 Iteration 3 RMS(Cart)= 0.00003918 RMS(Int)= 0.00030981 Iteration 4 RMS(Cart)= 0.00001008 RMS(Int)= 0.00031243 Iteration 5 RMS(Cart)= 0.00000269 RMS(Int)= 0.00031314 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00031333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59219 0.00102 -0.00149 -0.00570 -0.00796 2.58423 R2 2.68573 0.00849 0.00041 0.01893 0.01797 2.70369 R3 2.05808 0.00073 -0.00001 0.00188 0.00187 2.05995 R4 2.80014 0.00016 0.00292 0.01014 0.01263 2.81278 R5 2.06222 0.00106 -0.00002 0.00273 0.00271 2.06494 R6 4.38439 0.02364 0.00000 0.00000 0.00000 4.38439 R7 2.80851 0.00452 0.00428 0.02675 0.02983 2.83834 R8 2.50463 0.02885 -0.00571 0.05879 0.05308 2.55772 R9 2.79827 0.00040 0.00315 0.01673 0.02275 2.82103 R10 2.50680 0.02699 -0.00583 0.05735 0.05152 2.55831 R11 4.34216 0.01973 0.00517 0.23662 0.23782 4.57998 R12 2.59449 -0.00153 -0.00140 -0.00687 -0.00888 2.58560 R13 2.05974 0.00073 -0.00009 0.00160 0.00152 2.06126 R14 3.84357 0.01251 0.00000 0.00000 0.00000 3.84356 R15 2.05008 0.00078 -0.00022 0.00124 0.00102 2.05110 R16 2.03587 0.00262 0.00063 0.00915 0.00979 2.04566 R17 2.03534 0.00287 0.00061 0.00966 0.01027 2.04560 R18 2.03547 0.00256 0.00066 0.00912 0.00979 2.04526 R19 2.03435 0.00277 0.00063 0.00954 0.01017 2.04453 R20 2.72191 -0.00822 -0.00680 -0.03979 -0.04562 2.67629 R21 2.65797 -0.00472 -0.00137 -0.00960 -0.01097 2.64700 A1 2.10274 0.00062 0.00002 -0.00047 -0.00217 2.10056 A2 2.09827 0.00056 0.00021 0.00561 0.00657 2.10484 A3 2.07972 -0.00117 -0.00032 -0.00574 -0.00529 2.07443 A4 2.15382 -0.00092 0.00125 -0.00733 -0.00832 2.14549 A5 2.07403 0.00232 -0.00032 0.01014 0.00791 2.08194 A6 2.04179 -0.00207 -0.00142 -0.01877 -0.02173 2.02005 A7 2.01094 -0.00042 -0.00171 -0.00735 -0.01095 1.99999 A8 2.10217 0.00289 0.00155 0.01568 0.01795 2.12012 A9 2.16905 -0.00252 0.00012 -0.00921 -0.00823 2.16082 A10 2.03907 0.00065 -0.00172 -0.00750 -0.01120 2.02786 A11 2.14744 -0.00294 0.00008 -0.00785 -0.00761 2.13983 A12 1.56419 0.00223 -0.00093 0.04126 0.03234 1.59654 A13 2.09591 0.00233 0.00161 0.01536 0.01872 2.11463 A14 2.02313 0.00064 0.00118 0.01883 0.02533 2.04846 A15 2.15403 0.00071 0.00135 -0.00447 -0.00554 2.14849 A16 2.03145 -0.00427 -0.00142 -0.01944 -0.02074 2.01070 A17 2.09219 0.00330 -0.00013 0.01473 0.01305 2.10524 A18 1.54445 0.00116 0.00228 0.02227 0.02036 1.56481 A19 1.88222 -0.00327 -0.00093 -0.04072 -0.03620 1.84602 A20 2.07974 -0.00184 -0.00016 -0.00387 -0.00589 2.07385 A21 2.09230 0.00021 -0.00020 -0.00361 -0.00346 2.08884 A22 2.10985 0.00155 0.00031 0.00557 0.00648 2.11633 A23 2.13216 0.00292 0.00134 0.02082 0.02216 2.15432 A24 2.12840 0.00293 0.00123 0.02047 0.02169 2.15009 A25 2.02257 -0.00585 -0.00257 -0.04129 -0.04386 1.97870 A26 2.13362 0.00288 0.00144 0.02092 0.02236 2.15598 A27 2.12924 0.00273 0.00133 0.01971 0.02104 2.15028 A28 2.02032 -0.00561 -0.00277 -0.04063 -0.04340 1.97693 A29 2.68913 -0.00973 -0.00331 -0.04794 -0.05125 2.63788 A30 1.65580 0.00868 -0.00008 0.08815 0.08468 1.74048 A31 2.12236 0.00296 0.00050 -0.01964 -0.02848 2.09388 D1 0.20186 0.00353 0.00628 0.09501 0.10280 0.30466 D2 -3.12140 -0.00109 0.00113 -0.01280 -0.01170 -3.13310 D3 -3.01565 0.00358 0.00364 0.08551 0.08976 -2.92589 D4 -0.05573 -0.00104 -0.00151 -0.02231 -0.02473 -0.08047 D5 -0.02134 0.00166 -0.00106 0.02981 0.02849 0.00715 D6 3.06605 0.00002 -0.00260 -0.00992 -0.01406 3.05199 D7 -3.08781 0.00154 0.00155 0.03872 0.04079 -3.04702 D8 -0.00042 -0.00010 0.00001 -0.00100 -0.00176 -0.00218 D9 -0.19548 -0.00561 -0.00562 -0.12471 -0.13155 -0.32703 D10 2.99268 -0.00438 -0.00454 -0.10439 -0.10853 2.88415 D11 3.12468 -0.00149 -0.00059 -0.02151 -0.02361 3.10106 D12 0.02966 -0.00027 0.00049 -0.00119 -0.00060 0.02906 D13 0.02309 0.00288 0.00026 0.03808 0.03915 0.06224 D14 -3.07640 0.00157 0.00149 0.03755 0.04116 -3.03524 D15 -0.96216 0.00293 0.00229 0.08931 0.09493 -0.86723 D16 3.11610 0.00176 -0.00086 0.01764 0.01631 3.13240 D17 0.01661 0.00046 0.00037 0.01710 0.01832 0.03493 D18 2.13085 0.00182 0.00118 0.06887 0.07209 2.20294 D19 3.12140 -0.00051 -0.00038 -0.00713 -0.00844 3.11296 D20 -0.03283 -0.00053 -0.00085 -0.00764 -0.00942 -0.04226 D21 0.03080 0.00075 0.00083 0.01498 0.01673 0.04753 D22 -3.12344 0.00073 0.00036 0.01446 0.01575 -3.10769 D23 0.14790 0.00224 0.00463 0.07985 0.08403 0.23193 D24 -3.10686 -0.00024 0.00146 -0.01290 -0.00894 -3.11580 D25 -3.03448 0.00337 0.00343 0.07980 0.08139 -2.95310 D26 -0.00606 0.00089 0.00026 -0.01296 -0.01158 -0.01764 D27 -0.01601 0.00084 -0.00085 0.01972 0.01649 0.00048 D28 3.12583 0.00082 -0.00071 0.01821 0.01512 3.14095 D29 -3.11418 -0.00046 0.00044 0.01972 0.01934 -3.09484 D30 0.02766 -0.00047 0.00058 0.01821 0.01796 0.04563 D31 -1.89914 -0.00069 -0.00060 -0.04794 -0.04533 -1.94447 D32 1.24270 -0.00070 -0.00046 -0.04946 -0.04670 1.19600 D33 -0.26236 0.00495 -0.00179 0.14333 0.14850 -0.11386 D34 1.95567 0.00309 -0.00182 0.16585 0.17034 2.12601 D35 -0.15457 -0.00452 -0.00444 -0.11807 -0.12272 -0.27729 D36 3.04179 -0.00282 -0.00288 -0.07763 -0.07915 2.96263 D37 3.10395 -0.00149 -0.00114 -0.02009 -0.02275 3.08119 D38 0.01712 0.00021 0.00042 0.02035 0.02082 0.03794 D39 1.18798 0.00104 -0.00138 0.01142 0.00484 1.19282 D40 -1.89884 0.00274 0.00018 0.05186 0.04841 -1.85043 D41 -1.23323 0.00920 -0.00134 0.22082 0.21502 -1.01821 D42 2.93820 0.00581 -0.00188 0.20378 0.20020 3.13841 D43 -2.04157 0.00137 0.00010 0.04154 0.03608 -2.00548 D44 -2.58044 -0.00084 0.00034 -0.03032 -0.02442 -2.60487 Item Value Threshold Converged? Maximum Force 0.028853 0.000450 NO RMS Force 0.005432 0.000300 NO Maximum Displacement 0.833950 0.001800 NO RMS Displacement 0.139448 0.001200 NO Predicted change in Energy=-1.330953D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951327 -1.404962 0.284558 2 6 0 -1.650833 -1.803036 0.141892 3 6 0 -0.496710 -0.885990 0.348125 4 6 0 -0.840510 0.574853 0.287309 5 6 0 -2.286081 0.904804 0.114159 6 6 0 -3.286815 -0.014146 0.275859 7 1 0 -3.755480 -2.139873 0.323413 8 1 0 -1.415242 -2.870053 0.143034 9 6 0 0.763836 -1.357629 0.491318 10 6 0 0.099583 1.547977 0.332396 11 1 0 -2.514755 1.969204 0.046762 12 1 0 -4.329012 0.287533 0.305756 13 16 0 -1.714741 -1.083711 -2.062974 14 8 0 -2.031077 0.271820 -1.801869 15 8 0 -1.094543 -2.071173 -2.839073 16 1 0 1.160612 1.350831 0.414453 17 1 0 -0.137038 2.602800 0.288754 18 1 0 1.628875 -0.719082 0.617040 19 1 0 1.003828 -2.413107 0.503466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367516 0.000000 3 C 2.509684 1.488457 0.000000 4 C 2.893997 2.516371 1.501985 0.000000 5 C 2.409690 2.781494 2.542348 1.492824 0.000000 6 C 1.430732 2.427861 2.924041 2.516238 1.368242 7 H 1.090077 2.139147 3.491764 3.983477 3.387179 8 H 2.127458 1.092717 2.195967 3.495498 3.874112 9 C 3.721213 2.480144 1.353486 2.519927 3.816129 10 C 4.246197 3.785438 2.505995 1.353802 2.480462 11 H 3.410592 3.871073 3.509339 2.192071 1.090771 12 H 2.182431 3.401466 4.008178 3.500362 2.142732 13 S 2.672686 2.320118 2.708521 3.006483 3.003420 14 O 2.830483 2.868418 2.883969 2.423622 2.033927 15 O 3.694395 3.044259 3.452578 4.103688 4.358645 16 H 4.951697 4.233839 2.784688 2.150070 3.488382 17 H 4.897182 4.660959 3.507783 2.146496 2.744460 18 H 4.643191 3.486719 2.149020 2.807286 4.268111 19 H 4.087484 2.747753 2.146586 3.517984 4.688667 6 7 8 9 10 6 C 0.000000 7 H 2.177297 0.000000 8 H 3.417109 2.458133 0.000000 9 C 4.273071 4.589588 2.675278 0.000000 10 C 3.729761 5.334963 4.674350 2.984800 0.000000 11 H 2.140617 4.301215 4.963528 4.691972 2.663415 12 H 1.085394 2.494304 4.299638 5.355193 4.604550 13 S 3.014220 3.312844 2.854327 3.569703 3.994415 14 O 2.444505 3.647829 3.746100 3.965520 3.274657 15 O 4.328997 4.133597 3.103871 3.879977 4.958065 16 H 4.654243 6.030031 4.952227 2.738447 1.082304 17 H 4.095079 5.965507 5.622025 4.066645 1.081917 18 H 4.977684 5.576392 3.757393 1.082516 2.749420 19 H 4.921019 4.770544 2.488094 1.082487 4.066585 11 12 13 14 15 11 H 0.000000 12 H 2.487293 0.000000 13 S 3.796222 3.784918 0.000000 14 O 2.555875 3.118146 1.416231 0.000000 15 O 5.164272 5.090701 1.400735 2.728096 0.000000 16 H 3.745117 5.592709 4.509135 4.032769 5.232712 17 H 2.472558 4.788883 4.648670 3.659448 5.704923 18 H 4.972099 6.050338 4.300604 4.497583 4.603247 19 H 5.638587 5.980947 3.967937 4.661979 3.961395 16 17 18 19 16 H 0.000000 17 H 1.807518 0.000000 18 H 2.131866 3.776389 0.000000 19 H 3.768254 5.148495 1.809228 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443087 -1.114664 1.565873 2 6 0 0.321565 0.240285 1.426434 3 6 0 -0.799186 0.880040 0.684721 4 6 0 -1.528406 -0.035039 -0.256994 5 6 0 -1.090719 -1.462255 -0.259839 6 6 0 -0.282905 -1.997985 0.705829 7 1 0 1.154209 -1.537878 2.275425 8 1 0 0.890241 0.898803 2.087488 9 6 0 -1.062651 2.202168 0.805084 10 6 0 -2.493339 0.403404 -1.099283 11 1 0 -1.613605 -2.107064 -0.967365 12 1 0 -0.115429 -3.068469 0.769815 13 16 0 1.456596 0.093869 -0.591786 14 8 0 0.555335 -0.783330 -1.242907 15 8 0 2.386153 1.141300 -0.621287 16 1 0 -2.810474 1.436473 -1.159075 17 1 0 -3.024238 -0.246866 -1.781808 18 1 0 -1.852450 2.704836 0.261593 19 1 0 -0.510375 2.858783 1.465104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572424 1.0494423 0.9069148 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3054658880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.960504 0.112260 0.016435 -0.254086 Ang= 32.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.171697079691E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004478535 0.001623146 0.007280427 2 6 0.007586814 -0.003227365 0.014452787 3 6 0.004167033 0.001923861 -0.005473429 4 6 0.009874804 0.001936080 0.003256934 5 6 0.008761794 0.004562608 0.013630770 6 6 -0.000920627 -0.002035958 0.007398379 7 1 -0.000651746 0.000401108 0.000355426 8 1 0.001736514 -0.000451004 -0.002284840 9 6 -0.015147117 0.005636862 0.000586159 10 6 -0.011584590 -0.010592099 0.001011179 11 1 -0.000120365 -0.000024516 -0.004214112 12 1 -0.000235197 -0.000608284 0.000090544 13 16 0.002067441 -0.006456114 -0.017419261 14 8 0.000344979 0.008614386 -0.016484247 15 8 0.002779572 -0.000538032 -0.002245867 16 1 -0.001922149 0.000055478 0.000616015 17 1 0.000137382 -0.001597236 -0.000595697 18 1 -0.001798773 -0.001043122 0.000166408 19 1 -0.000597236 0.001820203 -0.000127574 ------------------------------------------------------------------- Cartesian Forces: Max 0.017419261 RMS 0.006096349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018507388 RMS 0.004778213 Search for a local minimum. Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.34D-03 DEPred=-1.33D-02 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 1.4270D+00 1.7558D+00 Trust test= 5.51D-01 RLast= 5.85D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00788 0.00789 0.01005 0.01006 0.01621 Eigenvalues --- 0.01780 0.02086 0.02133 0.02182 0.02204 Eigenvalues --- 0.02784 0.02917 0.03038 0.04050 0.04649 Eigenvalues --- 0.08100 0.11578 0.14629 0.15535 0.15899 Eigenvalues --- 0.15964 0.16000 0.16000 0.16002 0.17782 Eigenvalues --- 0.20793 0.21614 0.21933 0.23557 0.23736 Eigenvalues --- 0.25069 0.33571 0.34854 0.34876 0.34955 Eigenvalues --- 0.35061 0.35844 0.37230 0.37230 0.37232 Eigenvalues --- 0.37465 0.39369 0.43288 0.44116 0.45368 Eigenvalues --- 0.47200 0.50992 0.68000 1.023251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.91216193D-03 EMin= 7.88040804D-03 Quartic linear search produced a step of -0.18053. Iteration 1 RMS(Cart)= 0.05491048 RMS(Int)= 0.00156530 Iteration 2 RMS(Cart)= 0.00195545 RMS(Int)= 0.00047657 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00047657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047657 Iteration 1 RMS(Cart)= 0.00013732 RMS(Int)= 0.00003178 Iteration 2 RMS(Cart)= 0.00001713 RMS(Int)= 0.00003349 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00003406 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00003419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58423 0.00334 0.00144 0.00492 0.00643 2.59066 R2 2.70369 -0.00260 -0.00324 0.00431 0.00120 2.70489 R3 2.05995 0.00022 -0.00034 0.00140 0.00107 2.06101 R4 2.81278 -0.00626 -0.00228 -0.01094 -0.01323 2.79954 R5 2.06494 0.00081 -0.00049 0.00315 0.00266 2.06760 R6 4.38439 0.01801 0.00000 0.00000 0.00000 4.38439 R7 2.83834 -0.01164 -0.00538 -0.01572 -0.02090 2.81744 R8 2.55772 -0.01851 -0.00958 -0.00774 -0.01732 2.54039 R9 2.82103 -0.00761 -0.00411 -0.01390 -0.01836 2.80267 R10 2.55831 -0.01797 -0.00930 -0.00921 -0.01851 2.53980 R11 4.57998 0.00116 -0.04293 0.07084 0.02878 4.60876 R12 2.58560 0.00388 0.00160 0.00600 0.00767 2.59327 R13 2.06126 0.00026 -0.00027 0.00148 0.00121 2.06246 R14 3.84356 0.01664 0.00000 0.00000 0.00000 3.84357 R15 2.05110 0.00006 -0.00018 0.00103 0.00084 2.05194 R16 2.04566 -0.00203 -0.00177 -0.00100 -0.00277 2.04289 R17 2.04560 -0.00191 -0.00185 -0.00046 -0.00232 2.04329 R18 2.04526 -0.00185 -0.00177 -0.00067 -0.00244 2.04282 R19 2.04453 -0.00156 -0.00184 0.00016 -0.00168 2.04285 R20 2.67629 0.01370 0.00824 0.01017 0.01830 2.69459 R21 2.64700 0.00285 0.00198 -0.00056 0.00142 2.64842 A1 2.10056 -0.00285 0.00039 -0.01529 -0.01618 2.08438 A2 2.10484 0.00215 -0.00119 0.01159 0.01024 2.11508 A3 2.07443 0.00057 0.00095 -0.00092 0.00003 2.07446 A4 2.14549 -0.00300 0.00150 -0.02138 -0.02111 2.12438 A5 2.08194 0.00247 -0.00143 0.01460 0.01329 2.09523 A6 2.02005 -0.00009 0.00392 -0.01271 -0.00825 2.01180 A7 1.99999 0.00516 0.00198 0.00571 0.00649 2.00648 A8 2.12012 -0.00224 -0.00324 0.00290 0.00017 2.12028 A9 2.16082 -0.00283 0.00149 -0.00730 -0.00535 2.15547 A10 2.02786 0.00013 0.00202 -0.00664 -0.00522 2.02264 A11 2.13983 0.00268 0.00137 0.00471 0.00651 2.14635 A12 1.59654 -0.00072 -0.00584 -0.01198 -0.01709 1.57945 A13 2.11463 -0.00277 -0.00338 0.00134 -0.00195 2.11267 A14 2.04846 -0.00465 -0.00457 0.01545 0.01031 2.05877 A15 2.14849 -0.00158 0.00100 -0.01567 -0.01588 2.13261 A16 2.01070 0.00219 0.00374 -0.00096 0.00310 2.01380 A17 2.10524 -0.00092 -0.00236 0.00483 0.00299 2.10822 A18 1.56481 0.00696 -0.00368 0.05357 0.05104 1.61585 A19 1.84602 -0.00283 0.00653 -0.03634 -0.03075 1.81527 A20 2.07385 0.00057 0.00106 -0.00203 -0.00184 2.07201 A21 2.08884 -0.00113 0.00063 -0.00601 -0.00498 2.08385 A22 2.11633 0.00049 -0.00117 0.00517 0.00439 2.12071 A23 2.15432 -0.00016 -0.00400 0.00696 0.00293 2.15725 A24 2.15009 -0.00012 -0.00392 0.00714 0.00320 2.15329 A25 1.97870 0.00027 0.00792 -0.01425 -0.00636 1.97234 A26 2.15598 -0.00024 -0.00404 0.00652 0.00248 2.15846 A27 2.15028 -0.00015 -0.00380 0.00658 0.00278 2.15306 A28 1.97693 0.00038 0.00783 -0.01310 -0.00527 1.97166 A29 2.63788 -0.00521 0.00925 -0.03379 -0.02453 2.61334 A30 1.74048 -0.00009 -0.01529 0.00220 -0.01196 1.72853 A31 2.09388 0.00012 0.00514 0.01235 0.01810 2.11198 D1 0.30466 0.00324 -0.01856 0.13174 0.11240 0.41707 D2 -3.13310 0.00076 0.00211 0.05093 0.05237 -3.08073 D3 -2.92589 0.00151 -0.01620 0.07063 0.05389 -2.87200 D4 -0.08047 -0.00097 0.00446 -0.01019 -0.00615 -0.08662 D5 0.00715 -0.00115 -0.00514 -0.02476 -0.03007 -0.02292 D6 3.05199 -0.00199 0.00254 -0.05761 -0.05473 2.99725 D7 -3.04702 0.00047 -0.00736 0.03465 0.02653 -3.02049 D8 -0.00218 -0.00037 0.00032 0.00179 0.00187 -0.00031 D9 -0.32703 -0.00340 0.02375 -0.11211 -0.08827 -0.41530 D10 2.88415 -0.00482 0.01959 -0.13193 -0.11248 2.77167 D11 3.10106 -0.00142 0.00426 -0.03830 -0.03445 3.06662 D12 0.02906 -0.00285 0.00011 -0.05813 -0.05866 -0.02960 D13 0.06224 -0.00021 -0.00707 -0.00799 -0.01533 0.04691 D14 -3.03524 -0.00124 -0.00743 0.00716 -0.00059 -3.03582 D15 -0.86723 -0.00650 -0.01714 0.01959 0.00204 -0.86519 D16 3.13240 0.00129 -0.00294 0.01284 0.00970 -3.14109 D17 0.03493 0.00026 -0.00331 0.02799 0.02443 0.05936 D18 2.20294 -0.00500 -0.01301 0.04041 0.02706 2.23000 D19 3.11296 0.00130 0.00152 0.03197 0.03350 -3.13673 D20 -0.04226 0.00101 0.00170 0.01725 0.01895 -0.02331 D21 0.04753 -0.00059 -0.00302 0.00969 0.00667 0.05420 D22 -3.10769 -0.00087 -0.00284 -0.00503 -0.00788 -3.11556 D23 0.23193 0.00334 -0.01517 0.11302 0.09782 0.32975 D24 -3.11580 0.00156 0.00161 0.04973 0.05109 -3.06471 D25 -2.95310 0.00451 -0.01469 0.09820 0.08363 -2.86947 D26 -0.01764 0.00272 0.00209 0.03492 0.03690 0.01926 D27 0.00048 -0.00105 -0.00298 -0.03434 -0.03708 -0.03659 D28 3.14095 -0.00099 -0.00273 -0.02982 -0.03231 3.10865 D29 -3.09484 -0.00221 -0.00349 -0.01826 -0.02154 -3.11638 D30 0.04563 -0.00215 -0.00324 -0.01374 -0.01677 0.02886 D31 -1.94447 0.00197 0.00818 -0.03470 -0.02697 -1.97144 D32 1.19600 0.00203 0.00843 -0.03018 -0.02220 1.17379 D33 -0.11386 -0.00365 -0.02681 -0.02178 -0.04981 -0.16367 D34 2.12601 -0.00295 -0.03075 -0.01740 -0.04908 2.07693 D35 -0.27729 -0.00251 0.02215 -0.09995 -0.07728 -0.35457 D36 2.96263 -0.00156 0.01429 -0.06590 -0.05152 2.91111 D37 3.08119 -0.00098 0.00411 -0.03253 -0.02792 3.05328 D38 0.03794 -0.00002 -0.00376 0.00152 -0.00217 0.03577 D39 1.19282 -0.00179 -0.00087 -0.02393 -0.02440 1.16842 D40 -1.85043 -0.00084 -0.00874 0.01012 0.00135 -1.84908 D41 -1.01821 -0.00139 -0.03882 -0.01025 -0.04871 -1.06693 D42 3.13841 -0.00223 -0.03614 -0.02682 -0.06267 3.07574 D43 -2.00548 -0.00101 -0.00651 0.00648 0.00062 -2.00487 D44 -2.60487 0.00231 0.00441 0.02900 0.03276 -2.57210 Item Value Threshold Converged? Maximum Force 0.018507 0.000450 NO RMS Force 0.003973 0.000300 NO Maximum Displacement 0.226146 0.001800 NO RMS Displacement 0.055240 0.001200 NO Predicted change in Energy=-3.199331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955191 -1.400281 0.359128 2 6 0 -1.666479 -1.795641 0.109474 3 6 0 -0.517306 -0.885444 0.323133 4 6 0 -0.848070 0.567536 0.275204 5 6 0 -2.280837 0.899541 0.083996 6 6 0 -3.280805 -0.006687 0.333040 7 1 0 -3.763137 -2.128153 0.442348 8 1 0 -1.417913 -2.860440 0.070402 9 6 0 0.730298 -1.357245 0.490704 10 6 0 0.085797 1.532563 0.329676 11 1 0 -2.504314 1.962248 -0.025013 12 1 0 -4.320856 0.298904 0.395954 13 16 0 -1.654434 -1.096448 -2.102749 14 8 0 -2.041042 0.248248 -1.827857 15 8 0 -0.974872 -2.019858 -2.908769 16 1 0 1.142865 1.337825 0.444879 17 1 0 -0.144398 2.586868 0.265803 18 1 0 1.592144 -0.725185 0.653146 19 1 0 0.971118 -2.411289 0.501882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370918 0.000000 3 C 2.491915 1.481455 0.000000 4 C 2.884321 2.506365 1.490923 0.000000 5 C 2.412391 2.764432 2.520594 1.483108 0.000000 6 C 1.431366 2.419997 2.899869 2.500256 1.372300 7 H 1.090642 2.148800 3.477637 3.973952 3.390068 8 H 2.139779 1.094125 2.185309 3.481047 3.857755 9 C 3.688088 2.466185 1.344318 2.498493 3.784894 10 C 4.224932 3.767745 2.492094 1.344006 2.462119 11 H 3.414302 3.852503 3.489808 2.185978 1.091409 12 H 2.180281 3.393362 3.984341 3.485253 2.149363 13 S 2.800915 2.320117 2.687468 3.012263 3.026253 14 O 2.887251 2.840955 2.869457 2.438850 2.033928 15 O 3.871007 3.104575 3.455641 4.104676 4.380077 16 H 4.929365 4.221791 2.777393 2.141484 3.470456 17 H 4.879203 4.641934 3.492749 2.138444 2.728460 18 H 4.606567 3.472763 2.141115 2.787223 4.238354 19 H 4.056898 2.736773 2.139056 3.497746 4.659553 6 7 8 9 10 6 C 0.000000 7 H 2.178351 0.000000 8 H 3.418077 2.484887 0.000000 9 C 4.235305 4.559341 2.655382 0.000000 10 C 3.701798 5.312987 4.650467 2.965182 0.000000 11 H 2.146589 4.305165 4.944461 4.663445 2.649360 12 H 1.085841 2.490745 4.302850 5.316574 4.576559 13 S 3.125017 3.462450 2.808949 3.532840 3.982059 14 O 2.504291 3.710353 3.695350 3.953941 3.290571 15 O 4.458644 4.360749 3.127031 3.860450 4.922625 16 H 4.624833 6.006818 4.931860 2.726851 1.081013 17 H 4.070392 5.946247 5.597605 4.046196 1.081031 18 H 4.936025 5.540017 3.736221 1.081049 2.733340 19 H 4.887686 4.743088 2.468882 1.081262 4.045667 11 12 13 14 15 11 H 0.000000 12 H 2.498750 0.000000 13 S 3.794062 3.911564 0.000000 14 O 2.530348 3.185192 1.425917 0.000000 15 O 5.149020 5.243421 1.401484 2.729358 0.000000 16 H 3.729963 5.561834 4.498997 4.060760 5.196710 17 H 2.458440 4.763876 4.632177 3.667399 5.655927 18 H 4.946026 6.006536 4.274701 4.505884 4.577444 19 H 5.611068 5.946542 3.925103 4.644774 3.946218 16 17 18 19 16 H 0.000000 17 H 1.802560 0.000000 18 H 2.121612 3.759696 0.000000 19 H 3.753479 5.126566 1.803192 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191946 -1.284844 1.553875 2 6 0 0.291753 0.077605 1.439050 3 6 0 -0.723670 0.874414 0.711918 4 6 0 -1.500877 0.119335 -0.312121 5 6 0 -1.196867 -1.328402 -0.418163 6 6 0 -0.566135 -2.018452 0.586435 7 1 0 0.786616 -1.835127 2.283982 8 1 0 0.914907 0.642211 2.139058 9 6 0 -0.876328 2.190879 0.937324 10 6 0 -2.376672 0.706566 -1.145484 11 1 0 -1.715052 -1.857779 -1.219671 12 1 0 -0.535328 -3.103807 0.596758 13 16 0 1.501581 0.036034 -0.540225 14 8 0 0.565542 -0.762407 -1.261031 15 8 0 2.497254 1.022295 -0.531155 16 1 0 -2.612748 1.761197 -1.120815 17 1 0 -2.921506 0.170100 -1.909675 18 1 0 -1.608271 2.803773 0.430089 19 1 0 -0.295196 2.741185 1.664357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3448744 1.0417108 0.9060961 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0400154667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998134 -0.035874 0.019112 0.045567 Ang= -7.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.136707926285E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002587651 0.003393828 -0.001864514 2 6 0.003962212 -0.008085300 0.014733943 3 6 0.001201126 0.001595393 -0.003800052 4 6 0.005253244 -0.000296186 -0.000510997 5 6 -0.000519516 0.004579922 0.014448060 6 6 0.000668959 -0.002354309 0.003380153 7 1 0.000592458 0.000650767 0.000768452 8 1 -0.000281787 -0.000136650 -0.001523820 9 6 -0.003786539 0.000775541 0.002337718 10 6 -0.002630198 -0.001417448 0.001798294 11 1 -0.000895782 -0.000605766 -0.004548360 12 1 0.000332893 -0.000179237 0.000154346 13 16 -0.004141978 -0.000347280 -0.009539059 14 8 0.001359364 0.002384371 -0.014145078 15 8 0.002822670 0.000221257 -0.001224277 16 1 -0.000544795 -0.000035074 0.000243453 17 1 -0.000011929 -0.000492005 -0.000064214 18 1 -0.000611648 -0.000390787 -0.000333200 19 1 -0.000181103 0.000738963 -0.000310848 ------------------------------------------------------------------- Cartesian Forces: Max 0.014733943 RMS 0.004187125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012142114 RMS 0.002104744 Search for a local minimum. Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.50D-03 DEPred=-3.20D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 2.4000D+00 9.8577D-01 Trust test= 1.09D+00 RLast= 3.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00787 0.00790 0.01003 0.01010 0.01591 Eigenvalues --- 0.01696 0.02108 0.02140 0.02193 0.02426 Eigenvalues --- 0.02689 0.02922 0.03111 0.03924 0.04719 Eigenvalues --- 0.08507 0.11606 0.14534 0.15399 0.15804 Eigenvalues --- 0.15894 0.16000 0.16000 0.16002 0.17721 Eigenvalues --- 0.20471 0.21467 0.21829 0.22373 0.23778 Eigenvalues --- 0.24984 0.33539 0.34820 0.34855 0.34898 Eigenvalues --- 0.35057 0.35579 0.37229 0.37230 0.37231 Eigenvalues --- 0.37475 0.39156 0.43320 0.43783 0.45059 Eigenvalues --- 0.47456 0.50995 0.62842 1.022281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.70243381D-03 EMin= 7.86655274D-03 Quartic linear search produced a step of 0.26367. Iteration 1 RMS(Cart)= 0.03300559 RMS(Int)= 0.00075709 Iteration 2 RMS(Cart)= 0.00090133 RMS(Int)= 0.00025593 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00025593 Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00000740 RMS(Int)= 0.00001195 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00001250 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59066 0.00230 0.00169 0.00434 0.00610 2.59676 R2 2.70489 -0.00152 0.00032 -0.00457 -0.00437 2.70052 R3 2.06101 -0.00081 0.00028 -0.00284 -0.00256 2.05845 R4 2.79954 -0.00083 -0.00349 -0.00200 -0.00540 2.79415 R5 2.06760 0.00012 0.00070 0.00044 0.00115 2.06874 R6 4.38439 0.01214 0.00000 0.00000 0.00000 4.38439 R7 2.81744 -0.00102 -0.00551 -0.00132 -0.00677 2.81067 R8 2.54039 -0.00443 -0.00457 -0.01100 -0.01557 2.52482 R9 2.80267 -0.00039 -0.00484 0.00041 -0.00457 2.79810 R10 2.53980 -0.00353 -0.00488 -0.00720 -0.01208 2.52772 R11 4.60876 0.00413 0.00759 0.02201 0.02976 4.63851 R12 2.59327 0.00068 0.00202 0.00011 0.00196 2.59523 R13 2.06246 0.00005 0.00032 0.00007 0.00039 2.06285 R14 3.84357 0.00932 0.00000 0.00000 0.00000 3.84357 R15 2.05194 -0.00036 0.00022 -0.00139 -0.00117 2.05078 R16 2.04289 -0.00077 -0.00073 -0.00148 -0.00221 2.04068 R17 2.04329 -0.00076 -0.00061 -0.00146 -0.00208 2.04121 R18 2.04282 -0.00050 -0.00064 -0.00049 -0.00113 2.04168 R19 2.04285 -0.00047 -0.00044 -0.00036 -0.00080 2.04205 R20 2.69459 0.00304 0.00483 0.00326 0.00811 2.70270 R21 2.64842 0.00193 0.00037 0.00144 0.00181 2.65023 A1 2.08438 0.00123 -0.00427 0.00649 0.00163 2.08601 A2 2.11508 -0.00040 0.00270 0.00068 0.00342 2.11850 A3 2.07446 -0.00073 0.00001 -0.00359 -0.00350 2.07096 A4 2.12438 -0.00313 -0.00557 -0.01382 -0.01977 2.10461 A5 2.09523 0.00116 0.00351 0.00957 0.01299 2.10822 A6 2.01180 0.00198 -0.00218 0.01170 0.00955 2.02135 A7 2.00648 0.00218 0.00171 0.01055 0.01145 2.01793 A8 2.12028 -0.00155 0.00004 -0.00655 -0.00698 2.11330 A9 2.15547 -0.00058 -0.00141 -0.00173 -0.00361 2.15185 A10 2.02264 0.00028 -0.00138 -0.00111 -0.00299 2.01965 A11 2.14635 0.00056 0.00172 0.00703 0.00871 2.15505 A12 1.57945 0.00094 -0.00450 0.00262 -0.00224 1.57722 A13 2.11267 -0.00075 -0.00052 -0.00478 -0.00492 2.10776 A14 2.05877 -0.00188 0.00272 0.01724 0.02008 2.07885 A15 2.13261 -0.00162 -0.00419 -0.01278 -0.01776 2.11485 A16 2.01380 0.00154 0.00082 0.01470 0.01576 2.02957 A17 2.10822 0.00027 0.00079 0.00147 0.00259 2.11081 A18 1.61585 0.00281 0.01346 0.01888 0.03280 1.64865 A19 1.81527 -0.00264 -0.00811 -0.04449 -0.05253 1.76275 A20 2.07201 0.00089 -0.00049 0.00417 0.00286 2.07486 A21 2.08385 -0.00062 -0.00131 -0.00489 -0.00601 2.07785 A22 2.12071 -0.00031 0.00116 -0.00154 -0.00017 2.12055 A23 2.15725 -0.00004 0.00077 0.00215 0.00268 2.15993 A24 2.15329 -0.00003 0.00084 0.00213 0.00273 2.15603 A25 1.97234 0.00008 -0.00168 -0.00328 -0.00520 1.96714 A26 2.15846 -0.00011 0.00065 0.00144 0.00205 2.16051 A27 2.15306 -0.00007 0.00073 0.00165 0.00234 2.15540 A28 1.97166 0.00018 -0.00139 -0.00313 -0.00456 1.96710 A29 2.61334 -0.00458 -0.00647 -0.02715 -0.03362 2.57972 A30 1.72853 -0.00102 -0.00315 0.00144 -0.00150 1.72703 A31 2.11198 -0.00168 0.00477 -0.02074 -0.01630 2.09568 D1 0.41707 -0.00050 0.02964 -0.01393 0.01563 0.43270 D2 -3.08073 -0.00005 0.01381 0.01322 0.02688 -3.05386 D3 -2.87200 0.00012 0.01421 0.01409 0.02823 -2.84377 D4 -0.08662 0.00057 -0.00162 0.04124 0.03948 -0.04714 D5 -0.02292 0.00041 -0.00793 0.02529 0.01728 -0.00564 D6 2.99725 0.00001 -0.01443 0.00452 -0.00993 2.98732 D7 -3.02049 -0.00022 0.00700 -0.00241 0.00445 -3.01604 D8 -0.00031 -0.00062 0.00049 -0.02319 -0.02276 -0.02307 D9 -0.41530 -0.00007 -0.02327 0.00854 -0.01475 -0.43005 D10 2.77167 -0.00114 -0.02966 -0.04527 -0.07505 2.69661 D11 3.06662 -0.00040 -0.00908 -0.01731 -0.02650 3.04012 D12 -0.02960 -0.00147 -0.01547 -0.07112 -0.08680 -0.11640 D13 0.04691 0.00067 -0.00404 -0.01356 -0.01781 0.02910 D14 -3.03582 -0.00095 -0.00016 -0.03548 -0.03584 -3.07166 D15 -0.86519 -0.00234 0.00054 -0.00822 -0.00774 -0.87293 D16 -3.14109 0.00173 0.00256 0.04135 0.04389 -3.09720 D17 0.05936 0.00012 0.00644 0.01942 0.02587 0.08523 D18 2.23000 -0.00128 0.00713 0.04668 0.05396 2.28396 D19 -3.13673 0.00043 0.00883 0.00888 0.01749 -3.11924 D20 -0.02331 0.00087 0.00500 0.05594 0.06072 0.03741 D21 0.05420 -0.00080 0.00176 -0.04993 -0.04795 0.00625 D22 -3.11556 -0.00036 -0.00208 -0.00287 -0.00472 -3.12029 D23 0.32975 -0.00009 0.02579 0.02886 0.05444 0.38419 D24 -3.06471 0.00079 0.01347 0.04409 0.05766 -3.00705 D25 -2.86947 0.00154 0.02205 0.05075 0.07243 -2.79704 D26 0.01926 0.00242 0.00973 0.06598 0.07565 0.09491 D27 -0.03659 0.00045 -0.00978 -0.00495 -0.01469 -0.05128 D28 3.10865 0.00057 -0.00852 0.01192 0.00344 3.11208 D29 -3.11638 -0.00128 -0.00568 -0.02812 -0.03368 3.13313 D30 0.02886 -0.00115 -0.00442 -0.01125 -0.01556 0.01330 D31 -1.97144 0.00032 -0.00711 -0.02992 -0.03719 -2.00863 D32 1.17379 0.00044 -0.00585 -0.01305 -0.01906 1.15473 D33 -0.16367 -0.00048 -0.01313 0.03761 0.02465 -0.13902 D34 2.07693 0.00003 -0.01294 0.05535 0.04273 2.11966 D35 -0.35457 -0.00044 -0.02038 -0.03506 -0.05513 -0.40970 D36 2.91111 -0.00001 -0.01359 -0.01360 -0.02681 2.88430 D37 3.05328 -0.00152 -0.00736 -0.05279 -0.06016 2.99311 D38 0.03577 -0.00110 -0.00057 -0.03133 -0.03184 0.00393 D39 1.16842 -0.00025 -0.00643 -0.01236 -0.01935 1.14907 D40 -1.84908 0.00017 0.00036 0.00910 0.00897 -1.84012 D41 -1.06693 0.00142 -0.01284 0.05035 0.03705 -1.02988 D42 3.07574 0.00078 -0.01652 0.05216 0.03572 3.11146 D43 -2.00487 0.00065 0.00016 0.05080 0.05077 -1.95410 D44 -2.57210 0.00159 0.00864 0.04022 0.04905 -2.52305 Item Value Threshold Converged? Maximum Force 0.004580 0.000450 NO RMS Force 0.001279 0.000300 NO Maximum Displacement 0.148863 0.001800 NO RMS Displacement 0.033086 0.001200 NO Predicted change in Energy=-1.052768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939008 -1.397969 0.377041 2 6 0 -1.657751 -1.802335 0.088699 3 6 0 -0.515690 -0.885575 0.292415 4 6 0 -0.840919 0.565274 0.254310 5 6 0 -2.269951 0.898407 0.055989 6 6 0 -3.259036 -0.005346 0.357639 7 1 0 -3.747208 -2.118055 0.498829 8 1 0 -1.408448 -2.865902 0.017220 9 6 0 0.715468 -1.355647 0.512390 10 6 0 0.080858 1.530571 0.342280 11 1 0 -2.502861 1.952847 -0.103788 12 1 0 -4.297548 0.297956 0.442562 13 16 0 -1.690030 -1.104229 -2.123665 14 8 0 -2.047379 0.255431 -1.860754 15 8 0 -0.985155 -2.011968 -2.927409 16 1 0 1.134075 1.343587 0.494135 17 1 0 -0.152150 2.584370 0.288203 18 1 0 1.575769 -0.726524 0.686252 19 1 0 0.959533 -2.407833 0.522031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374144 0.000000 3 C 2.478342 1.478598 0.000000 4 C 2.875998 2.510023 1.487343 0.000000 5 C 2.413307 2.769452 2.513150 1.480690 0.000000 6 C 1.429054 2.421903 2.881841 2.486679 1.373335 7 H 1.089286 2.152607 3.464726 3.963150 3.387837 8 H 2.151026 1.094732 2.189622 3.485868 3.861828 9 C 3.657226 2.451778 1.336079 2.485737 3.768527 10 C 4.206797 3.767668 2.489200 1.337613 2.451101 11 H 3.413120 3.853914 3.487473 2.194457 1.091613 12 H 2.173956 3.391897 3.965569 3.472057 2.149681 13 S 2.810651 2.320118 2.695242 3.027044 3.016248 14 O 2.921722 2.861219 2.878212 2.454596 2.033927 15 O 3.887663 3.097295 3.443316 4.097110 4.361381 16 H 4.911196 4.225577 2.780572 2.136326 3.460860 17 H 4.861429 4.642178 3.488939 2.133612 2.716888 18 H 4.574895 3.459782 2.134152 2.774112 4.222227 19 H 4.029822 2.721136 2.132199 3.486068 4.645211 6 7 8 9 10 6 C 0.000000 7 H 2.172967 0.000000 8 H 3.423937 2.502203 0.000000 9 C 4.200470 4.527354 2.652750 0.000000 10 C 3.676162 5.290659 4.653244 2.960055 0.000000 11 H 2.149240 4.299278 4.942947 4.656549 2.655729 12 H 1.085224 2.478538 4.305556 5.279167 4.549707 13 S 3.134676 3.483862 2.786785 3.577488 4.019838 14 O 2.541138 3.753729 3.698343 3.982550 3.317941 15 O 4.470862 4.402192 3.095032 3.892954 4.937289 16 H 4.597573 5.984139 4.940817 2.731562 1.080412 17 H 4.045268 5.922973 5.599749 4.040638 1.080606 18 H 4.899329 5.505050 3.732305 1.079881 2.729021 19 H 4.857499 4.715710 2.464142 1.080164 4.039233 11 12 13 14 15 11 H 0.000000 12 H 2.501612 0.000000 13 S 3.753173 3.918008 0.000000 14 O 2.485078 3.220300 1.430208 0.000000 15 O 5.098629 5.259695 1.402442 2.721611 0.000000 16 H 3.735775 5.531594 4.562922 4.105026 5.240024 17 H 2.465425 4.736649 4.667756 3.692407 5.671012 18 H 4.943522 5.966975 4.324782 4.536372 4.611859 19 H 5.603155 5.913079 3.964754 4.670348 3.979592 16 17 18 19 16 H 0.000000 17 H 1.798979 0.000000 18 H 2.125409 3.755817 0.000000 19 H 3.755582 5.119824 1.798198 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161900 -1.234354 1.592696 2 6 0 0.279102 0.125689 1.435155 3 6 0 -0.732502 0.884218 0.668642 4 6 0 -1.491153 0.102605 -0.344137 5 6 0 -1.160030 -1.338392 -0.423670 6 6 0 -0.577110 -1.993215 0.633431 7 1 0 0.720862 -1.766593 2.361348 8 1 0 0.907050 0.716000 2.110175 9 6 0 -0.944359 2.182516 0.902408 10 6 0 -2.385995 0.646005 -1.176713 11 1 0 -1.613043 -1.893777 -1.247045 12 1 0 -0.545530 -3.076920 0.681335 13 16 0 1.529947 0.022934 -0.516197 14 8 0 0.608599 -0.780321 -1.258755 15 8 0 2.492345 1.042982 -0.527844 16 1 0 -2.669596 1.688343 -1.156908 17 1 0 -2.918046 0.083205 -1.930295 18 1 0 -1.684683 2.772708 0.383047 19 1 0 -0.382841 2.758362 1.623418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3512698 1.0307847 0.9044943 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9475341506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.010707 0.007412 -0.005868 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123712983375E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457676 0.000852849 -0.000752180 2 6 -0.001156465 -0.006266171 0.011632825 3 6 -0.004874890 0.002611819 -0.000154080 4 6 -0.000125858 -0.002473985 -0.002399416 5 6 -0.002850157 0.004075870 0.012842239 6 6 -0.000375597 -0.001144060 0.000094216 7 1 0.000335326 -0.000177800 0.000090657 8 1 -0.000888980 0.000729677 -0.000318458 9 6 0.007071803 -0.002783017 -0.000099856 10 6 0.003291498 0.003864034 0.003093654 11 1 -0.000279961 -0.000870754 -0.003005186 12 1 -0.000111684 0.000321052 0.000383367 13 16 -0.005410889 0.001774256 -0.009143409 14 8 0.001072811 -0.000132953 -0.011485453 15 8 0.003472794 -0.000138435 -0.001206721 16 1 0.000291992 -0.000180377 -0.000484331 17 1 -0.000141861 0.000090145 -0.000251686 18 1 0.000249782 0.000187719 0.000487178 19 1 -0.000027340 -0.000339872 0.000676640 ------------------------------------------------------------------- Cartesian Forces: Max 0.012842239 RMS 0.003698879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011028632 RMS 0.001959535 Search for a local minimum. Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.30D-03 DEPred=-1.05D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 2.4000D+00 8.4945D-01 Trust test= 1.23D+00 RLast= 2.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00758 0.00809 0.00917 0.01008 0.01218 Eigenvalues --- 0.01699 0.02009 0.02142 0.02196 0.02404 Eigenvalues --- 0.02478 0.02911 0.03195 0.03868 0.04612 Eigenvalues --- 0.08456 0.11647 0.14525 0.15416 0.15766 Eigenvalues --- 0.15917 0.16000 0.16000 0.16002 0.17849 Eigenvalues --- 0.20354 0.20485 0.21519 0.22327 0.23823 Eigenvalues --- 0.24980 0.33786 0.34793 0.34855 0.34972 Eigenvalues --- 0.35085 0.35721 0.37230 0.37230 0.37236 Eigenvalues --- 0.37643 0.39361 0.43488 0.43816 0.45310 Eigenvalues --- 0.47878 0.51327 0.85124 1.025311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.16231385D-03 EMin= 7.58244861D-03 Quartic linear search produced a step of 0.41905. Iteration 1 RMS(Cart)= 0.04118960 RMS(Int)= 0.00144625 Iteration 2 RMS(Cart)= 0.00166613 RMS(Int)= 0.00032694 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00032692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032692 Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59676 -0.00026 0.00256 0.00117 0.00377 2.60052 R2 2.70052 -0.00004 -0.00183 -0.00069 -0.00258 2.69794 R3 2.05845 -0.00012 -0.00107 -0.00036 -0.00144 2.05702 R4 2.79415 0.00235 -0.00226 0.00499 0.00281 2.79695 R5 2.06874 -0.00089 0.00048 -0.00224 -0.00176 2.06698 R6 4.38439 0.01103 0.00000 0.00000 0.00000 4.38439 R7 2.81067 0.00212 -0.00283 0.00098 -0.00177 2.80890 R8 2.52482 0.00793 -0.00652 0.01375 0.00722 2.53204 R9 2.79810 0.00220 -0.00191 0.00544 0.00329 2.80139 R10 2.52772 0.00525 -0.00506 0.00322 -0.00184 2.52588 R11 4.63851 0.00413 0.01247 0.03108 0.04377 4.68228 R12 2.59523 0.00053 0.00082 0.00382 0.00453 2.59975 R13 2.06285 -0.00034 0.00016 -0.00078 -0.00062 2.06223 R14 3.84357 0.00759 0.00000 0.00000 0.00000 3.84357 R15 2.05078 0.00023 -0.00049 0.00094 0.00045 2.05123 R16 2.04068 0.00039 -0.00093 0.00001 -0.00091 2.03976 R17 2.04121 0.00033 -0.00087 -0.00003 -0.00090 2.04032 R18 2.04168 0.00025 -0.00048 -0.00030 -0.00078 2.04090 R19 2.04205 0.00013 -0.00034 -0.00046 -0.00080 2.04125 R20 2.70270 0.00112 0.00340 0.00633 0.00972 2.71242 R21 2.65023 0.00253 0.00076 0.00320 0.00396 2.65419 A1 2.08601 0.00113 0.00068 -0.00103 -0.00079 2.08522 A2 2.11850 -0.00090 0.00143 -0.00108 0.00054 2.11904 A3 2.07096 -0.00021 -0.00147 0.00056 -0.00071 2.07026 A4 2.10461 -0.00033 -0.00829 -0.01013 -0.01862 2.08599 A5 2.10822 -0.00053 0.00544 0.00078 0.00632 2.11454 A6 2.02135 0.00089 0.00400 0.00584 0.00993 2.03129 A7 2.01793 -0.00047 0.00480 0.00027 0.00443 2.02235 A8 2.11330 0.00001 -0.00293 0.00023 -0.00312 2.11018 A9 2.15185 0.00046 -0.00151 -0.00072 -0.00266 2.14920 A10 2.01965 -0.00001 -0.00125 -0.00437 -0.00607 2.01358 A11 2.15505 0.00013 0.00365 0.00461 0.00796 2.16301 A12 1.57722 0.00090 -0.00094 0.00007 -0.00109 1.57613 A13 2.10776 -0.00006 -0.00206 0.00036 -0.00128 2.10647 A14 2.07885 -0.00127 0.00841 0.01801 0.02628 2.10513 A15 2.11485 -0.00016 -0.00744 -0.00754 -0.01566 2.09918 A16 2.02957 0.00037 0.00661 0.00872 0.01556 2.04513 A17 2.11081 0.00008 0.00108 0.00171 0.00322 2.11402 A18 1.64865 0.00189 0.01374 0.02009 0.03448 1.68312 A19 1.76275 -0.00182 -0.02201 -0.04503 -0.06705 1.69570 A20 2.07486 0.00011 0.00120 -0.00192 -0.00142 2.07344 A21 2.07785 0.00015 -0.00252 0.00028 -0.00207 2.07578 A22 2.12055 -0.00026 -0.00007 0.00031 0.00042 2.12097 A23 2.15993 0.00003 0.00112 0.00170 0.00156 2.16149 A24 2.15603 0.00002 0.00115 0.00161 0.00149 2.15751 A25 1.96714 -0.00004 -0.00218 -0.00201 -0.00546 1.96169 A26 2.16051 -0.00006 0.00086 0.00058 0.00106 2.16157 A27 2.15540 -0.00012 0.00098 0.00017 0.00077 2.15617 A28 1.96710 0.00018 -0.00191 0.00026 -0.00203 1.96506 A29 2.57972 -0.00456 -0.01409 -0.03666 -0.05074 2.52898 A30 1.72703 -0.00023 -0.00063 -0.00863 -0.00898 1.71805 A31 2.09568 -0.00064 -0.00683 -0.00609 -0.01289 2.08279 D1 0.43270 -0.00020 0.00655 0.03583 0.04233 0.47503 D2 -3.05386 0.00008 0.01126 0.02500 0.03628 -3.01757 D3 -2.84377 -0.00001 0.01183 0.02247 0.03421 -2.80956 D4 -0.04714 0.00027 0.01654 0.01164 0.02816 -0.01898 D5 -0.00564 0.00010 0.00724 -0.00410 0.00303 -0.00261 D6 2.98732 0.00009 -0.00416 -0.01397 -0.01821 2.96911 D7 -3.01604 -0.00002 0.00186 0.00902 0.01083 -3.00521 D8 -0.02307 -0.00003 -0.00954 -0.00085 -0.01042 -0.03349 D9 -0.43005 0.00002 -0.00618 -0.03165 -0.03771 -0.46776 D10 2.69661 -0.00034 -0.03145 -0.04735 -0.07882 2.61780 D11 3.04012 0.00001 -0.01110 -0.02057 -0.03160 3.00852 D12 -0.11640 -0.00035 -0.03638 -0.03628 -0.07271 -0.18911 D13 0.02910 0.00070 -0.00746 -0.00199 -0.00958 0.01952 D14 -3.07166 -0.00076 -0.01502 -0.01877 -0.03398 -3.10564 D15 -0.87293 -0.00161 -0.00324 0.00685 0.00351 -0.86943 D16 -3.09720 0.00107 0.01839 0.01409 0.03255 -3.06464 D17 0.08523 -0.00039 0.01084 -0.00268 0.00815 0.09338 D18 2.28396 -0.00123 0.02261 0.02293 0.04564 2.32959 D19 -3.11924 0.00056 0.00733 0.05733 0.06451 -3.05473 D20 0.03741 -0.00038 0.02544 -0.05765 -0.03229 0.00512 D21 0.00625 0.00017 -0.02009 0.04040 0.02039 0.02664 D22 -3.12029 -0.00078 -0.00198 -0.07459 -0.07641 3.08649 D23 0.38419 -0.00099 0.02281 0.03357 0.05615 0.44034 D24 -3.00705 0.00030 0.02416 0.04660 0.07082 -2.93623 D25 -2.79704 0.00043 0.03035 0.04996 0.07993 -2.71711 D26 0.09491 0.00172 0.03170 0.06299 0.09460 0.18951 D27 -0.05128 0.00089 -0.00616 0.04688 0.04094 -0.01034 D28 3.11208 0.00046 0.00144 -0.01466 -0.01299 3.09909 D29 3.13313 -0.00064 -0.01412 0.02939 0.01540 -3.13466 D30 0.01330 -0.00107 -0.00652 -0.03215 -0.03854 -0.02524 D31 -2.00863 0.00064 -0.01558 0.02583 0.00989 -1.99875 D32 1.15473 0.00022 -0.00799 -0.03571 -0.04405 1.11068 D33 -0.13902 -0.00063 0.01033 -0.00695 0.00331 -0.13571 D34 2.11966 -0.00041 0.01791 0.00718 0.02535 2.14501 D35 -0.40970 0.00044 -0.02310 -0.03203 -0.05493 -0.46463 D36 2.88430 0.00041 -0.01123 -0.02190 -0.03289 2.85141 D37 2.99311 -0.00096 -0.02521 -0.04657 -0.07178 2.92133 D38 0.00393 -0.00099 -0.01334 -0.03644 -0.04974 -0.04581 D39 1.14907 -0.00003 -0.00811 -0.00626 -0.01477 1.13430 D40 -1.84012 -0.00006 0.00376 0.00388 0.00727 -1.83284 D41 -1.02988 0.00073 0.01552 -0.00468 0.01038 -1.01950 D42 3.11146 0.00051 0.01497 -0.00231 0.01286 3.12432 D43 -1.95410 0.00146 0.02127 0.06741 0.08869 -1.86541 D44 -2.52305 0.00143 0.02056 0.07492 0.09548 -2.42757 Item Value Threshold Converged? Maximum Force 0.007929 0.000450 NO RMS Force 0.001315 0.000300 NO Maximum Displacement 0.164211 0.001800 NO RMS Displacement 0.041326 0.001200 NO Predicted change in Energy=-7.440367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925705 -1.397132 0.407472 2 6 0 -1.658961 -1.806562 0.058924 3 6 0 -0.515021 -0.889029 0.259376 4 6 0 -0.834965 0.562266 0.231428 5 6 0 -2.266030 0.893459 0.031505 6 6 0 -3.242958 -0.005217 0.392930 7 1 0 -3.729624 -2.113449 0.567132 8 1 0 -1.417477 -2.867679 -0.051135 9 6 0 0.711428 -1.363947 0.515516 10 6 0 0.078520 1.530192 0.354979 11 1 0 -2.510617 1.933515 -0.190685 12 1 0 -4.278485 0.298609 0.509555 13 16 0 -1.720513 -1.104946 -2.151707 14 8 0 -2.075338 0.261454 -1.892311 15 8 0 -0.943388 -1.958309 -2.952062 16 1 0 1.133543 1.347239 0.495882 17 1 0 -0.155770 2.583004 0.295866 18 1 0 1.561738 -0.740096 0.745473 19 1 0 0.942193 -2.416313 0.586239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376138 0.000000 3 C 2.468096 1.480084 0.000000 4 C 2.870788 2.513976 1.486406 0.000000 5 C 2.413157 2.767562 2.509028 1.482433 0.000000 6 C 1.427687 2.421869 2.870645 2.479224 1.375730 7 H 1.088526 2.154089 3.453635 3.956160 3.386812 8 H 2.155825 1.093799 2.196793 3.490514 3.856557 9 C 3.638888 2.454206 1.339900 2.486430 3.767679 10 C 4.194919 3.773648 2.492802 1.336637 2.450914 11 H 3.409296 3.843930 3.485930 2.205972 1.091287 12 H 2.171629 3.390680 3.954331 3.464780 2.152290 13 S 2.843810 2.320118 2.704284 3.040251 3.009589 14 O 2.960242 2.873566 2.896197 2.477757 2.033927 15 O 3.940935 3.098566 3.411772 4.061978 4.334009 16 H 4.900701 4.235029 2.788295 2.135683 3.461020 17 H 4.850409 4.645860 3.490759 2.132800 2.716182 18 H 4.547865 3.461445 2.138083 2.775711 4.222566 19 H 4.003913 2.723208 2.136097 3.486562 4.642738 6 7 8 9 10 6 C 0.000000 7 H 2.170676 0.000000 8 H 3.423926 2.509411 0.000000 9 C 4.183102 4.504149 2.667309 0.000000 10 C 3.659390 5.274760 4.663068 2.966881 0.000000 11 H 2.153047 4.293970 4.926042 4.664070 2.676574 12 H 1.085462 2.474386 4.304082 5.259597 4.530362 13 S 3.162661 3.527845 2.758888 3.618770 4.057578 14 O 2.580073 3.798116 3.689740 4.025621 3.361415 15 O 4.504616 4.491314 3.076863 3.887901 4.914311 16 H 4.581866 5.969241 4.957062 2.743920 1.079999 17 H 4.029769 5.907850 5.605556 4.047061 1.080185 18 H 4.873339 5.469590 3.746587 1.079397 2.739822 19 H 4.833864 4.681663 2.485562 1.079689 4.046519 11 12 13 14 15 11 H 0.000000 12 H 2.507710 0.000000 13 S 3.701636 3.949114 0.000000 14 O 2.425032 3.259478 1.435352 0.000000 15 O 5.022718 5.310305 1.404536 2.707717 0.000000 16 H 3.754330 5.512699 4.600932 4.144793 5.208513 17 H 2.490757 4.718146 4.694678 3.723231 5.638519 18 H 4.960712 5.936562 4.393170 4.603187 4.629413 19 H 5.607719 5.884909 4.038073 4.734885 4.035437 16 17 18 19 16 H 0.000000 17 H 1.797067 0.000000 18 H 2.145370 3.767621 0.000000 19 H 3.769496 5.126695 1.794128 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091101 -1.220217 1.622111 2 6 0 0.259391 0.132748 1.435237 3 6 0 -0.733569 0.887993 0.638819 4 6 0 -1.471348 0.106406 -0.387926 5 6 0 -1.128914 -1.334289 -0.456801 6 6 0 -0.623140 -1.980514 0.647382 7 1 0 0.599639 -1.749494 2.425942 8 1 0 0.897061 0.720999 2.101372 9 6 0 -0.980997 2.179977 0.893555 10 6 0 -2.373104 0.633943 -1.221676 11 1 0 -1.498238 -1.893784 -1.317889 12 1 0 -0.613441 -3.063757 0.716049 13 16 0 1.565899 0.005549 -0.477824 14 8 0 0.666062 -0.801915 -1.251471 15 8 0 2.470193 1.079475 -0.518521 16 1 0 -2.656195 1.676180 -1.220445 17 1 0 -2.877887 0.067777 -1.990733 18 1 0 -1.747431 2.754707 0.396199 19 1 0 -0.484454 2.741818 1.670412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3433823 1.0234586 0.9022684 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5356277897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.002730 0.011263 -0.001272 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117437938415E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001498887 0.000218060 -0.001873682 2 6 -0.000632633 -0.003815385 0.010351842 3 6 0.000248002 -0.000552749 0.001509530 4 6 -0.002435659 -0.002275086 -0.003281146 5 6 -0.002972590 0.002684011 0.011520280 6 6 -0.000014195 0.000005333 -0.002517871 7 1 0.000062179 -0.000526902 -0.000169559 8 1 -0.000566332 0.000849537 0.000767412 9 6 0.001360074 -0.001195163 0.004961895 10 6 0.004387983 0.003792750 -0.001047621 11 1 0.000470387 -0.000695315 -0.000884756 12 1 0.000064719 0.000479908 0.000327913 13 16 -0.007227480 0.003060066 -0.008075984 14 8 0.001137226 -0.001994855 -0.008515665 15 8 0.004062533 -0.000215003 -0.000848103 16 1 0.000379047 -0.000354212 0.000843606 17 1 -0.000525669 0.000369143 0.001047531 18 1 0.000601286 0.000677318 -0.001995468 19 1 0.000102236 -0.000511455 -0.002120153 ------------------------------------------------------------------- Cartesian Forces: Max 0.011520280 RMS 0.003265684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009146450 RMS 0.001648269 Search for a local minimum. Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -6.28D-04 DEPred=-7.44D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 2.4000D+00 9.8142D-01 Trust test= 8.43D-01 RLast= 3.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00800 0.00821 0.01008 0.01670 Eigenvalues --- 0.01926 0.02133 0.02155 0.02217 0.02397 Eigenvalues --- 0.02494 0.02879 0.03765 0.03952 0.04538 Eigenvalues --- 0.08568 0.11797 0.14488 0.15366 0.15705 Eigenvalues --- 0.15917 0.16000 0.16000 0.16006 0.17993 Eigenvalues --- 0.19342 0.20301 0.21459 0.22343 0.24679 Eigenvalues --- 0.24931 0.34424 0.34772 0.34862 0.35044 Eigenvalues --- 0.35093 0.35794 0.37230 0.37230 0.37235 Eigenvalues --- 0.37484 0.39303 0.43460 0.43792 0.45177 Eigenvalues --- 0.47960 0.51155 0.86373 1.025841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.50033950D-03 EMin= 4.57039164D-03 Quartic linear search produced a step of -0.09332. Iteration 1 RMS(Cart)= 0.04024406 RMS(Int)= 0.00230555 Iteration 2 RMS(Cart)= 0.00255079 RMS(Int)= 0.00078160 Iteration 3 RMS(Cart)= 0.00001432 RMS(Int)= 0.00078148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078148 Iteration 1 RMS(Cart)= 0.00001190 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60052 -0.00110 -0.00035 0.00306 0.00267 2.60319 R2 2.69794 0.00066 0.00024 -0.00362 -0.00342 2.69452 R3 2.05702 0.00028 0.00013 -0.00117 -0.00103 2.05598 R4 2.79695 0.00058 -0.00026 0.00115 0.00087 2.79782 R5 2.06698 -0.00103 0.00016 -0.00356 -0.00339 2.06359 R6 4.38439 0.00915 0.00000 0.00000 0.00000 4.38439 R7 2.80890 0.00196 0.00017 -0.00217 -0.00195 2.80695 R8 2.53204 0.00242 -0.00067 0.00015 -0.00053 2.53152 R9 2.80139 0.00123 -0.00031 0.00423 0.00389 2.80528 R10 2.52588 0.00573 0.00017 0.00142 0.00159 2.52747 R11 4.68228 0.00372 -0.00408 0.04740 0.04331 4.72560 R12 2.59975 -0.00124 -0.00042 0.00281 0.00240 2.60215 R13 2.06223 -0.00059 0.00006 -0.00183 -0.00177 2.06046 R14 3.84357 0.00563 0.00000 0.00000 0.00000 3.84357 R15 2.05123 0.00011 -0.00004 0.00034 0.00029 2.05152 R16 2.03976 0.00044 0.00009 -0.00101 -0.00092 2.03884 R17 2.04032 0.00038 0.00008 -0.00108 -0.00099 2.03932 R18 2.04090 0.00054 0.00007 -0.00037 -0.00030 2.04060 R19 2.04125 0.00042 0.00007 -0.00052 -0.00045 2.04081 R20 2.71242 -0.00076 -0.00091 0.01175 0.01084 2.72326 R21 2.65419 0.00286 -0.00037 0.00648 0.00611 2.66030 A1 2.08522 0.00095 0.00007 0.00142 0.00129 2.08652 A2 2.11904 -0.00091 -0.00005 -0.00141 -0.00137 2.11768 A3 2.07026 0.00004 0.00007 -0.00003 0.00014 2.07039 A4 2.08599 0.00078 0.00174 -0.01784 -0.01622 2.06978 A5 2.11454 -0.00067 -0.00059 0.00626 0.00574 2.12028 A6 2.03129 0.00006 -0.00093 0.01103 0.01017 2.04146 A7 2.02235 -0.00127 -0.00041 0.00507 0.00454 2.02690 A8 2.11018 0.00043 0.00029 -0.00447 -0.00424 2.10594 A9 2.14920 0.00086 0.00025 -0.00212 -0.00193 2.14727 A10 2.01358 0.00049 0.00057 -0.00597 -0.00564 2.00794 A11 2.16301 -0.00073 -0.00074 0.00792 0.00664 2.16965 A12 1.57613 0.00109 0.00010 0.00461 0.00452 1.58064 A13 2.10647 0.00027 0.00012 -0.00138 -0.00107 2.10540 A14 2.10513 -0.00054 -0.00245 0.03199 0.02933 2.13446 A15 2.09918 0.00053 0.00146 -0.01408 -0.01291 2.08627 A16 2.04513 -0.00067 -0.00145 0.01558 0.01408 2.05920 A17 2.11402 0.00046 -0.00030 0.00506 0.00476 2.11878 A18 1.68312 0.00017 -0.00322 0.03052 0.02761 1.71073 A19 1.69570 -0.00087 0.00626 -0.07842 -0.07210 1.62359 A20 2.07344 -0.00040 0.00013 -0.00206 -0.00211 2.07133 A21 2.07578 0.00075 0.00019 -0.00016 0.00007 2.07584 A22 2.12097 -0.00028 -0.00004 -0.00055 -0.00054 2.12043 A23 2.16149 -0.00017 -0.00015 0.00474 0.00027 2.16175 A24 2.15751 -0.00023 -0.00014 0.00439 -0.00008 2.15743 A25 1.96169 0.00061 0.00051 0.00189 -0.00196 1.95973 A26 2.16157 -0.00017 -0.00010 0.00062 0.00005 2.16162 A27 2.15617 -0.00018 -0.00007 0.00044 -0.00010 2.15607 A28 1.96506 0.00037 0.00019 0.00035 0.00007 1.96514 A29 2.52898 -0.00452 0.00474 -0.06896 -0.06423 2.46475 A30 1.71805 0.00075 0.00084 -0.01048 -0.00949 1.70856 A31 2.08279 0.00002 0.00120 -0.02068 -0.01941 2.06338 D1 0.47503 -0.00100 -0.00395 0.03100 0.02701 0.50205 D2 -3.01757 -0.00042 -0.00339 0.03129 0.02792 -2.98965 D3 -2.80956 -0.00035 -0.00319 0.03081 0.02755 -2.78200 D4 -0.01898 0.00023 -0.00263 0.03110 0.02846 0.00949 D5 -0.00261 0.00037 -0.00028 0.00835 0.00800 0.00539 D6 2.96911 0.00082 0.00170 -0.00960 -0.00797 2.96114 D7 -3.00521 -0.00018 -0.00101 0.00865 0.00761 -2.99760 D8 -0.03349 0.00027 0.00097 -0.00930 -0.00836 -0.04185 D9 -0.46776 0.00066 0.00352 -0.03213 -0.02855 -0.49631 D10 2.61780 0.00104 0.00736 -0.06165 -0.05426 2.56353 D11 3.00852 0.00027 0.00295 -0.03183 -0.02886 2.97967 D12 -0.18911 0.00064 0.00678 -0.06135 -0.05457 -0.24368 D13 0.01952 0.00099 0.00089 -0.00367 -0.00282 0.01670 D14 -3.10564 -0.00040 0.00317 -0.04317 -0.04006 3.13749 D15 -0.86943 -0.00057 -0.00033 0.00720 0.00686 -0.86256 D16 -3.06464 0.00063 -0.00304 0.02665 0.02363 -3.04101 D17 0.09338 -0.00076 -0.00076 -0.01285 -0.01360 0.07978 D18 2.32959 -0.00094 -0.00426 0.03753 0.03332 2.36291 D19 -3.05473 -0.00194 -0.00602 -0.07535 -0.08122 -3.13595 D20 0.00512 0.00161 0.00301 0.10465 0.10747 0.11258 D21 0.02664 -0.00161 -0.00190 -0.10684 -0.10855 -0.08191 D22 3.08649 0.00194 0.00713 0.07316 0.08013 -3.11656 D23 0.44034 -0.00197 -0.00524 0.04445 0.03916 0.47950 D24 -2.93623 -0.00046 -0.00661 0.07578 0.06929 -2.86694 D25 -2.71711 -0.00064 -0.00746 0.08266 0.07499 -2.64212 D26 0.18951 0.00087 -0.00883 0.11399 0.10511 0.29462 D27 -0.01034 0.00019 -0.00382 -0.00388 -0.00751 -0.01785 D28 3.09909 0.00126 0.00121 0.05413 0.05553 -3.12857 D29 -3.13466 -0.00127 -0.00144 -0.04536 -0.04668 3.10184 D30 -0.02524 -0.00020 0.00360 0.01266 0.01636 -0.00888 D31 -1.99875 -0.00024 -0.00092 -0.05038 -0.05159 -2.05034 D32 1.11068 0.00084 0.00411 0.00764 0.01145 1.12213 D33 -0.13571 0.00026 -0.00031 0.01132 0.01091 -0.12481 D34 2.14501 -0.00009 -0.00237 0.04149 0.03939 2.18441 D35 -0.46463 0.00137 0.00513 -0.04860 -0.04342 -0.50805 D36 2.85141 0.00081 0.00307 -0.03020 -0.02708 2.82433 D37 2.92133 -0.00004 0.00670 -0.08246 -0.07576 2.84558 D38 -0.04581 -0.00060 0.00464 -0.06407 -0.05942 -0.10522 D39 1.13430 0.00078 0.00138 -0.00970 -0.00847 1.12583 D40 -1.83284 0.00021 -0.00068 0.00870 0.00787 -1.82497 D41 -1.01950 0.00073 -0.00097 0.01817 0.01695 -1.00255 D42 3.12432 0.00040 -0.00120 0.02300 0.02185 -3.13702 D43 -1.86541 0.00201 -0.00828 0.13965 0.13138 -1.73403 D44 -2.42757 0.00178 -0.00891 0.14328 0.13436 -2.29321 Item Value Threshold Converged? Maximum Force 0.005734 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.202345 0.001800 NO RMS Displacement 0.040737 0.001200 NO Predicted change in Energy=-8.815672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.918988 -1.388392 0.433355 2 6 0 -1.663914 -1.809473 0.052407 3 6 0 -0.518929 -0.891447 0.247973 4 6 0 -0.830294 0.560391 0.208611 5 6 0 -2.262309 0.890569 -0.001212 6 6 0 -3.231000 0.002741 0.410520 7 1 0 -3.719854 -2.099087 0.626291 8 1 0 -1.432728 -2.868822 -0.077233 9 6 0 0.698048 -1.369601 0.539390 10 6 0 0.076160 1.530516 0.370004 11 1 0 -2.514379 1.909088 -0.297762 12 1 0 -4.262711 0.311967 0.546589 13 16 0 -1.757472 -1.124521 -2.162324 14 8 0 -2.096018 0.256248 -1.926530 15 8 0 -0.876472 -1.925658 -2.913212 16 1 0 1.123450 1.349490 0.560980 17 1 0 -0.166226 2.582732 0.350548 18 1 0 1.566016 -0.748477 0.697124 19 1 0 0.940189 -2.421204 0.548860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377549 0.000000 3 C 2.457967 1.480543 0.000000 4 C 2.865468 2.517058 1.485372 0.000000 5 C 2.411170 2.766077 2.505403 1.484490 0.000000 6 C 1.425876 2.422421 2.860301 2.472880 1.376999 7 H 1.087979 2.154091 3.442010 3.949284 3.384707 8 H 2.159014 1.092004 2.202453 3.493442 3.850585 9 C 3.618638 2.451429 1.339622 2.483971 3.763552 10 C 4.182696 3.779451 2.496983 1.337478 2.452706 11 H 3.401708 3.830615 3.481759 2.216200 1.090350 12 H 2.170170 3.390940 3.943765 3.457952 2.153248 13 S 2.855923 2.320117 2.719897 3.052854 2.997641 14 O 2.991852 2.893115 2.921109 2.500678 2.033928 15 O 3.957277 3.070580 3.345224 3.991034 4.281521 16 H 4.884013 4.243476 2.795922 2.136341 3.462662 17 H 4.832637 4.650099 3.493542 2.133306 2.716747 18 H 4.538097 3.460321 2.137563 2.773821 4.222584 19 H 3.996660 2.720668 2.135349 3.484292 4.639656 6 7 8 9 10 6 C 0.000000 7 H 2.168690 0.000000 8 H 3.423092 2.513639 0.000000 9 C 4.163814 4.478566 2.677330 0.000000 10 C 3.643219 5.258272 4.672359 2.970877 0.000000 11 H 2.156240 4.286317 4.903777 4.665866 2.701873 12 H 1.085617 2.472697 4.302950 5.238020 4.510194 13 S 3.171991 3.546420 2.737818 3.659084 4.101720 14 O 2.610413 3.834233 3.691330 4.065827 3.408252 15 O 4.506631 4.543455 3.040026 3.835202 4.861291 16 H 4.560439 5.945968 4.973482 2.752251 1.079841 17 H 4.006594 5.884194 5.613062 4.050131 1.079948 18 H 4.863932 5.456151 3.753393 1.078908 2.742351 19 H 4.826330 4.671804 2.494612 1.079163 4.049027 11 12 13 14 15 11 H 0.000000 12 H 2.514039 0.000000 13 S 3.640369 3.959537 0.000000 14 O 2.357921 3.288462 1.441089 0.000000 15 O 4.922255 5.333274 1.407769 2.687294 0.000000 16 H 3.779469 5.485197 4.672989 4.212820 5.176514 17 H 2.527434 4.687856 4.752927 3.784403 5.610896 18 H 4.970118 5.926320 4.400389 4.615575 4.515089 19 H 5.603770 5.877108 4.038475 4.744983 3.941037 16 17 18 19 16 H 0.000000 17 H 1.796783 0.000000 18 H 2.148457 3.770640 0.000000 19 H 3.775164 5.128631 1.792109 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057019 -1.201162 1.641692 2 6 0 0.253304 0.146466 1.434304 3 6 0 -0.734795 0.889201 0.619434 4 6 0 -1.453451 0.102162 -0.415184 5 6 0 -1.093109 -1.336763 -0.473151 6 6 0 -0.639388 -1.969179 0.662768 7 1 0 0.532706 -1.721237 2.470512 8 1 0 0.898977 0.736056 2.088493 9 6 0 -1.015029 2.171596 0.886868 10 6 0 -2.380463 0.606153 -1.237064 11 1 0 -1.380336 -1.900738 -1.361011 12 1 0 -0.642704 -3.051357 0.749052 13 16 0 1.596977 -0.014354 -0.450271 14 8 0 0.713838 -0.822567 -1.252515 15 8 0 2.398587 1.140497 -0.524810 16 1 0 -2.707691 1.635004 -1.215952 17 1 0 -2.903790 0.019424 -1.977446 18 1 0 -1.728462 2.759616 0.330731 19 1 0 -0.484271 2.758616 1.620554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3376899 1.0250488 0.9035862 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5128325466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.004275 0.005045 -0.004280 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114109042917E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001635121 -0.000839005 -0.001470343 2 6 -0.001347488 -0.001009195 0.009447457 3 6 0.000761773 -0.001516883 0.003433924 4 6 -0.003835199 -0.000362602 -0.002243742 5 6 -0.001500529 0.001869621 0.008411770 6 6 -0.000580465 0.000683933 -0.004138152 7 1 -0.000436400 -0.000794627 -0.000491664 8 1 -0.000060750 0.000447947 0.001673374 9 6 0.004646946 -0.001065088 -0.008062307 10 6 0.002564314 0.002322041 0.002455532 11 1 0.001010341 0.000399480 0.001555855 12 1 0.000100945 0.000503773 0.000247401 13 16 -0.007990512 0.003666588 -0.007689807 14 8 0.000917688 -0.003591651 -0.005731282 15 8 0.004828148 -0.000599040 -0.000818803 16 1 0.000685330 -0.000488844 -0.000679421 17 1 -0.000345871 0.000422325 -0.000842384 18 1 -0.000140242 0.000905729 0.002483103 19 1 -0.000913150 -0.000954504 0.002459492 ------------------------------------------------------------------- Cartesian Forces: Max 0.009447457 RMS 0.003147440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007768392 RMS 0.001621723 Search for a local minimum. Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.33D-04 DEPred=-8.82D-04 R= 3.78D-01 Trust test= 3.78D-01 RLast= 3.83D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00645 0.00805 0.00840 0.01009 0.01678 Eigenvalues --- 0.01930 0.02145 0.02201 0.02262 0.02499 Eigenvalues --- 0.02787 0.03255 0.03814 0.04199 0.04751 Eigenvalues --- 0.07961 0.11857 0.14483 0.15341 0.15658 Eigenvalues --- 0.15901 0.16000 0.16000 0.16004 0.17390 Eigenvalues --- 0.19094 0.20055 0.21421 0.22351 0.23932 Eigenvalues --- 0.24880 0.34066 0.34763 0.34857 0.34985 Eigenvalues --- 0.35089 0.35627 0.37230 0.37230 0.37239 Eigenvalues --- 0.37412 0.39222 0.43431 0.43767 0.45063 Eigenvalues --- 0.47921 0.51079 0.82707 1.015921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.42046334D-04 EMin= 6.45130354D-03 Quartic linear search produced a step of -0.35944. Iteration 1 RMS(Cart)= 0.01616130 RMS(Int)= 0.00033772 Iteration 2 RMS(Cart)= 0.00042424 RMS(Int)= 0.00013477 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00013477 Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60319 -0.00108 -0.00096 -0.00058 -0.00152 2.60167 R2 2.69452 0.00121 0.00123 -0.00106 0.00019 2.69470 R3 2.05598 0.00075 0.00037 0.00117 0.00154 2.05752 R4 2.79782 0.00042 -0.00031 -0.00154 -0.00186 2.79596 R5 2.06359 -0.00065 0.00122 -0.00297 -0.00175 2.06184 R6 4.38439 0.00777 0.00000 0.00000 0.00000 4.38439 R7 2.80695 0.00212 0.00070 -0.00011 0.00056 2.80751 R8 2.53152 0.00298 0.00019 -0.00569 -0.00550 2.52602 R9 2.80528 0.00017 -0.00140 0.00126 -0.00014 2.80514 R10 2.52747 0.00372 -0.00057 0.00400 0.00343 2.53089 R11 4.72560 0.00296 -0.01557 0.01160 -0.00391 4.72169 R12 2.60215 -0.00147 -0.00086 -0.00247 -0.00334 2.59881 R13 2.06046 -0.00028 0.00064 -0.00170 -0.00107 2.05939 R14 3.84357 0.00465 0.00000 0.00000 0.00000 3.84356 R15 2.05152 0.00008 -0.00011 0.00000 -0.00011 2.05141 R16 2.03884 0.00077 0.00033 0.00043 0.00077 2.03961 R17 2.03932 0.00075 0.00036 0.00033 0.00068 2.04000 R18 2.04060 0.00063 0.00011 0.00076 0.00087 2.04147 R19 2.04081 0.00050 0.00016 0.00048 0.00064 2.04144 R20 2.72326 -0.00123 -0.00390 0.00465 0.00076 2.72402 R21 2.66030 0.00380 -0.00220 0.00569 0.00349 2.66379 A1 2.08652 0.00026 -0.00047 0.00386 0.00335 2.08987 A2 2.11768 -0.00052 0.00049 -0.00380 -0.00332 2.11436 A3 2.07039 0.00034 -0.00005 0.00110 0.00105 2.07145 A4 2.06978 0.00223 0.00583 0.00496 0.01072 2.08050 A5 2.12028 -0.00101 -0.00206 -0.00198 -0.00404 2.11624 A6 2.04146 -0.00099 -0.00365 -0.00058 -0.00421 2.03725 A7 2.02690 -0.00248 -0.00163 -0.00109 -0.00283 2.02407 A8 2.10594 0.00122 0.00152 -0.00040 0.00119 2.10713 A9 2.14727 0.00127 0.00069 0.00186 0.00262 2.14989 A10 2.00794 0.00117 0.00203 0.00259 0.00463 2.01257 A11 2.16965 -0.00115 -0.00239 -0.00218 -0.00433 2.16532 A12 1.58064 0.00073 -0.00162 0.00590 0.00432 1.58496 A13 2.10540 -0.00003 0.00038 -0.00071 -0.00036 2.10504 A14 2.13446 -0.00018 -0.01054 0.01037 -0.00008 2.13438 A15 2.08627 0.00114 0.00464 0.00359 0.00825 2.09451 A16 2.05920 -0.00135 -0.00506 -0.00248 -0.00752 2.05168 A17 2.11878 0.00040 -0.00171 0.00344 0.00174 2.12053 A18 1.71073 -0.00114 -0.00992 -0.00806 -0.01805 1.69268 A19 1.62359 0.00053 0.02592 -0.01848 0.00743 1.63102 A20 2.07133 -0.00065 0.00076 -0.00120 -0.00052 2.07082 A21 2.07584 0.00102 -0.00002 0.00429 0.00427 2.08011 A22 2.12043 -0.00023 0.00019 -0.00145 -0.00125 2.11918 A23 2.16175 -0.00014 -0.00010 -0.00167 -0.00107 2.16068 A24 2.15743 -0.00021 0.00003 -0.00217 -0.00144 2.15599 A25 1.95973 0.00069 0.00070 0.00521 0.00661 1.96634 A26 2.16162 -0.00027 -0.00002 -0.00238 -0.00222 2.15940 A27 2.15607 -0.00023 0.00004 -0.00213 -0.00191 2.15415 A28 1.96514 0.00052 -0.00003 0.00388 0.00403 1.96916 A29 2.46475 -0.00475 0.02309 -0.03903 -0.01594 2.44881 A30 1.70856 0.00184 0.00341 -0.00322 0.00013 1.70869 A31 2.06338 0.00125 0.00698 -0.01266 -0.00576 2.05762 D1 0.50205 -0.00130 -0.00971 -0.01744 -0.02718 0.47486 D2 -2.98965 -0.00073 -0.01004 -0.00967 -0.01973 -3.00938 D3 -2.78200 -0.00066 -0.00990 -0.00786 -0.01780 -2.79980 D4 0.00949 -0.00008 -0.01023 -0.00008 -0.01034 -0.00086 D5 0.00539 0.00029 -0.00288 0.00454 0.00163 0.00702 D6 2.96114 0.00111 0.00286 0.01407 0.01693 2.97808 D7 -2.99760 -0.00027 -0.00273 -0.00438 -0.00717 -3.00477 D8 -0.04185 0.00055 0.00301 0.00515 0.00814 -0.03371 D9 -0.49631 0.00134 0.01026 0.01714 0.02739 -0.46892 D10 2.56353 0.00151 0.01950 0.02218 0.04167 2.60520 D11 2.97967 0.00083 0.01037 0.01006 0.02041 3.00008 D12 -0.24368 0.00100 0.01961 0.01510 0.03468 -0.20899 D13 0.01670 0.00041 0.00101 -0.00280 -0.00177 0.01493 D14 3.13749 -0.00026 0.01440 -0.01954 -0.00514 3.13235 D15 -0.86256 -0.00053 -0.00247 -0.00147 -0.00394 -0.86650 D16 -3.04101 0.00024 -0.00849 -0.00784 -0.01635 -3.05736 D17 0.07978 -0.00043 0.00489 -0.02459 -0.01972 0.06006 D18 2.36291 -0.00070 -0.01198 -0.00652 -0.01851 2.34440 D19 -3.13595 0.00209 0.02919 0.00725 0.03644 -3.09951 D20 0.11258 -0.00223 -0.03863 -0.01015 -0.04877 0.06381 D21 -0.08191 0.00209 0.03902 0.01250 0.05151 -0.03040 D22 -3.11656 -0.00223 -0.02880 -0.00491 -0.03371 3.13291 D23 0.47950 -0.00201 -0.01408 -0.00994 -0.02403 0.45547 D24 -2.86694 -0.00095 -0.02491 0.01479 -0.01019 -2.87713 D25 -2.64212 -0.00136 -0.02695 0.00616 -0.02073 -2.66285 D26 0.29462 -0.00029 -0.03778 0.03089 -0.00689 0.28773 D27 -0.01785 0.00060 0.00270 -0.00705 -0.00443 -0.02228 D28 -3.12857 -0.00029 -0.01996 0.01998 -0.00005 -3.12862 D29 3.10184 -0.00009 0.01678 -0.02465 -0.00792 3.09392 D30 -0.00888 -0.00098 -0.00588 0.00238 -0.00354 -0.01242 D31 -2.05034 0.00083 0.01854 -0.02537 -0.00671 -2.05705 D32 1.12213 -0.00006 -0.00412 0.00167 -0.00233 1.11980 D33 -0.12481 0.00080 -0.00392 0.01750 0.01360 -0.11120 D34 2.18441 -0.00019 -0.01416 0.02581 0.01156 2.19597 D35 -0.50805 0.00194 0.01561 0.01032 0.02594 -0.48212 D36 2.82433 0.00096 0.00973 -0.00010 0.00966 2.83399 D37 2.84558 0.00104 0.02723 -0.01457 0.01261 2.85819 D38 -0.10522 0.00007 0.02136 -0.02499 -0.00366 -0.10889 D39 1.12583 0.00104 0.00304 0.01185 0.01487 1.14070 D40 -1.82497 0.00007 -0.00283 0.00143 -0.00141 -1.82638 D41 -1.00255 0.00009 -0.00609 0.01033 0.00435 -0.99820 D42 -3.13702 -0.00025 -0.00785 0.01174 0.00386 -3.13316 D43 -1.73403 0.00224 -0.04722 0.11069 0.06345 -1.67058 D44 -2.29321 0.00207 -0.04830 0.10752 0.05925 -2.23396 Item Value Threshold Converged? Maximum Force 0.004755 0.000450 NO RMS Force 0.001301 0.000300 NO Maximum Displacement 0.081513 0.001800 NO RMS Displacement 0.016277 0.001200 NO Predicted change in Energy=-6.450195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921470 -1.389687 0.417562 2 6 0 -1.659896 -1.810044 0.060980 3 6 0 -0.514075 -0.892451 0.245925 4 6 0 -0.829945 0.558746 0.207543 5 6 0 -2.262730 0.891323 0.007501 6 6 0 -3.236181 0.000959 0.395977 7 1 0 -3.722892 -2.104141 0.598536 8 1 0 -1.426679 -2.870141 -0.049701 9 6 0 0.706561 -1.368677 0.510602 10 6 0 0.079582 1.528896 0.366513 11 1 0 -2.507746 1.914182 -0.277731 12 1 0 -4.267692 0.312318 0.528179 13 16 0 -1.783446 -1.124655 -2.152146 14 8 0 -2.105992 0.260958 -1.919915 15 8 0 -0.866929 -1.919382 -2.870078 16 1 0 1.126649 1.343954 0.557559 17 1 0 -0.163553 2.581306 0.348218 18 1 0 1.568369 -0.744533 0.691293 19 1 0 0.940637 -2.421869 0.547558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376743 0.000000 3 C 2.464195 1.479556 0.000000 4 C 2.866178 2.514252 1.485671 0.000000 5 C 2.409376 2.768330 2.509281 1.484418 0.000000 6 C 1.425975 2.424176 2.868895 2.477217 1.375233 7 H 1.088794 2.152072 3.448049 3.951327 3.384405 8 H 2.155105 1.091076 2.198068 3.489918 3.853682 9 C 3.629285 2.448894 1.336711 2.483476 3.765289 10 C 4.186532 3.777254 2.495975 1.339292 2.453938 11 H 3.401492 3.834505 3.482259 2.210817 1.089784 12 H 2.172872 3.394598 3.952313 3.461451 2.150866 13 S 2.822896 2.320118 2.723227 3.051415 2.992984 14 O 2.975472 2.900344 2.924964 2.498609 2.033927 15 O 3.912837 3.038396 3.299783 3.951485 4.257791 16 H 4.886682 4.237820 2.791164 2.137129 3.463427 17 H 4.835256 4.648172 3.492895 2.134155 2.716372 18 H 4.544206 3.457499 2.134667 2.772085 4.221482 19 H 3.999772 2.715486 2.132203 3.483481 4.640093 6 7 8 9 10 6 C 0.000000 7 H 2.170107 0.000000 8 H 3.422885 2.505905 0.000000 9 C 4.175435 4.490957 2.668155 0.000000 10 C 3.650992 5.264181 4.668360 2.968130 0.000000 11 H 2.155208 4.288513 4.910239 4.661588 2.694023 12 H 1.085559 2.478110 4.305037 5.250643 4.517188 13 S 3.141715 3.505295 2.755771 3.653753 4.105588 14 O 2.590035 3.814532 3.709845 4.058766 3.407660 15 O 4.468577 4.496881 3.028496 3.769369 4.823072 16 H 4.567716 5.950554 4.964559 2.745368 1.080301 17 H 4.012669 5.889395 5.610001 4.047942 1.080286 18 H 4.871002 5.463935 3.746678 1.079313 2.736868 19 H 4.831033 4.674619 2.482308 1.079524 4.047560 11 12 13 14 15 11 H 0.000000 12 H 2.512543 0.000000 13 S 3.643154 3.926896 0.000000 14 O 2.364597 3.266305 1.441490 0.000000 15 O 4.910066 5.300361 1.409617 2.681785 0.000000 16 H 3.772491 5.492181 4.680297 4.214347 5.135407 17 H 2.516368 4.693043 4.755000 3.781733 5.577487 18 H 4.962104 5.933224 4.411836 4.618478 4.471499 19 H 5.601231 5.882419 4.048678 4.750572 3.898721 16 17 18 19 16 H 0.000000 17 H 1.799857 0.000000 18 H 2.138873 3.765429 0.000000 19 H 3.770428 5.127450 1.796710 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124143 -1.181415 1.639899 2 6 0 0.265881 0.172067 1.431536 3 6 0 -0.742987 0.886939 0.618990 4 6 0 -1.458479 0.070689 -0.395420 5 6 0 -1.075283 -1.362665 -0.441836 6 6 0 -0.569514 -1.976050 0.680315 7 1 0 0.635506 -1.681367 2.460892 8 1 0 0.893411 0.782391 2.082811 9 6 0 -1.029811 2.170034 0.860227 10 6 0 -2.408168 0.549408 -1.209434 11 1 0 -1.376454 -1.936873 -1.317742 12 1 0 -0.545429 -3.057472 0.771881 13 16 0 1.591246 -0.003600 -0.464643 14 8 0 0.709601 -0.825195 -1.255577 15 8 0 2.326079 1.196072 -0.553118 16 1 0 -2.755899 1.572014 -1.189172 17 1 0 -2.930153 -0.056400 -1.935758 18 1 0 -1.782156 2.728126 0.324104 19 1 0 -0.518905 2.766136 1.601178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3364741 1.0369913 0.9081942 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9050708861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.005104 -0.006947 -0.010510 Ang= 1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104827921676E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000990055 -0.000880618 0.000341694 2 6 -0.002240193 -0.000986227 0.008750875 3 6 -0.002999291 0.000696183 0.001177193 4 6 -0.002005952 0.000874072 -0.000963031 5 6 0.000162049 0.002375900 0.006743765 6 6 -0.001009353 0.000068044 -0.002028722 7 1 -0.000378625 -0.000450873 -0.000453050 8 1 0.000047093 -0.000223752 0.000926938 9 6 0.006520739 -0.002227755 -0.001232064 10 6 0.000926596 0.001014551 0.002545692 11 1 0.000475777 0.000800270 0.001462808 12 1 -0.000042127 0.000165111 0.000026575 13 16 -0.006500191 0.002256054 -0.009125029 14 8 0.000723066 -0.002863953 -0.006157144 15 8 0.004559761 -0.000348560 -0.000998688 16 1 0.000457666 -0.000233718 -0.001017916 17 1 -0.000072261 0.000205121 -0.000855604 18 1 0.000435564 0.000465281 0.000370340 19 1 -0.000050372 -0.000705132 0.000485367 ------------------------------------------------------------------- Cartesian Forces: Max 0.009125029 RMS 0.002719949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008817492 RMS 0.001669470 Search for a local minimum. Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -9.28D-04 DEPred=-6.45D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.4000D+00 4.8551D-01 Trust test= 1.44D+00 RLast= 1.62D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00806 0.00918 0.01013 0.01292 Eigenvalues --- 0.01784 0.02058 0.02143 0.02215 0.02490 Eigenvalues --- 0.02633 0.03249 0.03777 0.04179 0.04460 Eigenvalues --- 0.08262 0.11877 0.14491 0.15381 0.15708 Eigenvalues --- 0.15865 0.15999 0.16001 0.16006 0.16426 Eigenvalues --- 0.19040 0.20282 0.21159 0.21638 0.22759 Eigenvalues --- 0.24921 0.34764 0.34844 0.34931 0.35079 Eigenvalues --- 0.35413 0.37187 0.37229 0.37230 0.37440 Eigenvalues --- 0.38914 0.39698 0.43766 0.44030 0.46002 Eigenvalues --- 0.48407 0.52202 0.78660 1.003431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.12725895D-03 EMin= 4.12824098D-03 Quartic linear search produced a step of 0.81743. Iteration 1 RMS(Cart)= 0.05286133 RMS(Int)= 0.02065927 Iteration 2 RMS(Cart)= 0.02719755 RMS(Int)= 0.00151622 Iteration 3 RMS(Cart)= 0.00179564 RMS(Int)= 0.00036336 Iteration 4 RMS(Cart)= 0.00000699 RMS(Int)= 0.00036334 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036334 Iteration 1 RMS(Cart)= 0.00001938 RMS(Int)= 0.00000686 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000781 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60167 -0.00069 -0.00125 0.00013 -0.00113 2.60054 R2 2.69470 0.00044 0.00015 -0.00194 -0.00183 2.69287 R3 2.05752 0.00050 0.00126 0.00307 0.00433 2.06185 R4 2.79596 0.00161 -0.00152 0.00305 0.00144 2.79740 R5 2.06184 0.00013 -0.00143 -0.00276 -0.00419 2.05764 R6 4.38439 0.00882 0.00000 0.00000 0.00000 4.38439 R7 2.80751 0.00167 0.00046 0.00234 0.00282 2.81033 R8 2.52602 0.00711 -0.00450 0.01321 0.00871 2.53473 R9 2.80514 -0.00009 -0.00011 0.00204 0.00188 2.80702 R10 2.53089 0.00168 0.00280 0.00007 0.00287 2.53377 R11 4.72169 0.00262 -0.00320 0.04309 0.04003 4.76172 R12 2.59881 0.00016 -0.00273 -0.00137 -0.00413 2.59468 R13 2.05939 0.00026 -0.00087 -0.00072 -0.00160 2.05780 R14 3.84356 0.00589 0.00000 0.00000 0.00000 3.84357 R15 2.05141 0.00009 -0.00009 0.00004 -0.00005 2.05136 R16 2.03961 0.00068 0.00063 0.00193 0.00256 2.04216 R17 2.04000 0.00069 0.00056 0.00194 0.00250 2.04250 R18 2.04147 0.00030 0.00071 0.00108 0.00179 2.04327 R19 2.04144 0.00023 0.00052 0.00047 0.00099 2.04244 R20 2.72402 0.00062 0.00062 0.01390 0.01453 2.73855 R21 2.66379 0.00367 0.00285 0.01571 0.01857 2.68236 A1 2.08987 -0.00017 0.00274 0.00288 0.00533 2.09520 A2 2.11436 -0.00009 -0.00271 -0.00566 -0.00828 2.10608 A3 2.07145 0.00026 0.00086 0.00257 0.00358 2.07503 A4 2.08050 0.00177 0.00876 0.01170 0.02024 2.10074 A5 2.11624 -0.00089 -0.00330 -0.00672 -0.00998 2.10626 A6 2.03725 -0.00082 -0.00344 -0.00441 -0.00772 2.02953 A7 2.02407 -0.00209 -0.00231 -0.01030 -0.01313 2.01093 A8 2.10713 0.00114 0.00097 0.00541 0.00621 2.11334 A9 2.14989 0.00096 0.00214 0.00672 0.00870 2.15859 A10 2.01257 0.00076 0.00379 0.00471 0.00836 2.02094 A11 2.16532 -0.00012 -0.00354 -0.00452 -0.00824 2.15708 A12 1.58496 0.00011 0.00353 0.00417 0.00773 1.59269 A13 2.10504 -0.00066 -0.00030 -0.00052 -0.00066 2.10438 A14 2.13438 -0.00066 -0.00006 0.02091 0.02087 2.15525 A15 2.09451 0.00083 0.00674 0.00729 0.01380 2.10831 A16 2.05168 -0.00068 -0.00615 -0.00820 -0.01453 2.03715 A17 2.12053 -0.00009 0.00142 0.00623 0.00718 2.12771 A18 1.69268 -0.00017 -0.01475 -0.01901 -0.03378 1.65890 A19 1.63102 0.00071 0.00607 -0.02633 -0.02001 1.61102 A20 2.07082 -0.00035 -0.00042 -0.00598 -0.00683 2.06399 A21 2.08011 0.00041 0.00349 0.00882 0.01231 2.09242 A22 2.11918 -0.00001 -0.00102 -0.00087 -0.00184 2.11734 A23 2.16068 -0.00005 -0.00087 -0.00410 -0.00573 2.15495 A24 2.15599 -0.00007 -0.00118 -0.00504 -0.00698 2.14901 A25 1.96634 0.00013 0.00540 0.00777 0.01241 1.97875 A26 2.15940 -0.00013 -0.00182 -0.00387 -0.00734 2.15206 A27 2.15415 -0.00008 -0.00157 -0.00287 -0.00609 2.14807 A28 1.96916 0.00024 0.00329 0.00987 0.01150 1.98067 A29 2.44881 -0.00545 -0.01303 -0.11149 -0.12452 2.32430 A30 1.70869 0.00196 0.00011 -0.01475 -0.01474 1.69396 A31 2.05762 0.00190 -0.00471 -0.00923 -0.01413 2.04349 D1 0.47486 -0.00031 -0.02222 -0.01232 -0.03469 0.44017 D2 -3.00938 -0.00024 -0.01613 -0.01118 -0.02739 -3.03677 D3 -2.79980 -0.00034 -0.01455 -0.01399 -0.02877 -2.82857 D4 -0.00086 -0.00028 -0.00845 -0.01284 -0.02147 -0.02233 D5 0.00702 -0.00010 0.00133 0.00052 0.00155 0.00857 D6 2.97808 0.00030 0.01384 0.01314 0.02682 3.00490 D7 -3.00477 -0.00003 -0.00586 0.00278 -0.00335 -3.00812 D8 -0.03371 0.00036 0.00665 0.01540 0.02192 -0.01179 D9 -0.46892 0.00040 0.02239 0.01833 0.04077 -0.42815 D10 2.60520 0.00060 0.03406 0.04797 0.08189 2.68709 D11 3.00008 0.00038 0.01668 0.01787 0.03453 3.03461 D12 -0.20899 0.00058 0.02835 0.04752 0.07565 -0.13334 D13 0.01493 0.00021 -0.00145 -0.00911 -0.01066 0.00427 D14 3.13235 -0.00029 -0.00420 -0.02471 -0.02898 3.10338 D15 -0.86650 -0.00115 -0.00322 0.00457 0.00124 -0.86526 D16 -3.05736 0.00000 -0.01336 -0.03947 -0.05284 -3.11020 D17 0.06006 -0.00049 -0.01612 -0.05508 -0.07116 -0.01109 D18 2.34440 -0.00135 -0.01513 -0.02580 -0.04094 2.30346 D19 -3.09951 0.00018 0.02979 -0.06478 -0.03516 -3.13466 D20 0.06381 -0.00047 -0.03987 0.01869 -0.02136 0.04245 D21 -0.03040 0.00028 0.04210 -0.03361 0.00868 -0.02172 D22 3.13291 -0.00037 -0.02755 0.04986 0.02247 -3.12780 D23 0.45547 -0.00113 -0.01964 -0.00344 -0.02307 0.43240 D24 -2.87713 -0.00078 -0.00833 0.02770 0.01919 -2.85795 D25 -2.66285 -0.00066 -0.01695 0.01164 -0.00524 -2.66809 D26 0.28773 -0.00031 -0.00564 0.04278 0.03702 0.32475 D27 -0.02228 0.00056 -0.00362 0.07266 0.06900 0.04672 D28 -3.12862 -0.00053 -0.00004 -0.04545 -0.04546 3.10911 D29 3.09392 0.00006 -0.00647 0.05634 0.04996 -3.13930 D30 -0.01242 -0.00103 -0.00289 -0.06177 -0.06450 -0.07692 D31 -2.05705 0.00122 -0.00549 0.04830 0.04266 -2.01439 D32 1.11980 0.00013 -0.00191 -0.06981 -0.07180 1.04800 D33 -0.11120 -0.00049 0.01112 -0.00351 0.00743 -0.10377 D34 2.19597 -0.00094 0.00945 0.00650 0.01614 2.21210 D35 -0.48212 0.00109 0.02120 0.00971 0.03102 -0.45110 D36 2.83399 0.00065 0.00790 -0.00417 0.00394 2.83793 D37 2.85819 0.00079 0.01031 -0.02109 -0.01111 2.84708 D38 -0.10889 0.00034 -0.00299 -0.03497 -0.03819 -0.14708 D39 1.14070 0.00006 0.01215 0.02109 0.03285 1.17355 D40 -1.82638 -0.00038 -0.00115 0.00720 0.00577 -1.82061 D41 -0.99820 -0.00052 0.00355 -0.03120 -0.02722 -1.02543 D42 -3.13316 -0.00054 0.00315 -0.02989 -0.02712 3.12291 D43 -1.67058 0.00168 0.05186 0.25846 0.31032 -1.36027 D44 -2.23396 0.00183 0.04843 0.27211 0.32055 -1.91340 Item Value Threshold Converged? Maximum Force 0.007111 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.436434 0.001800 NO RMS Displacement 0.071421 0.001200 NO Predicted change in Energy=-1.561812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.941397 -1.384414 0.404492 2 6 0 -1.672074 -1.809197 0.084878 3 6 0 -0.514883 -0.901292 0.252108 4 6 0 -0.837122 0.549978 0.211701 5 6 0 -2.270071 0.888623 0.015674 6 6 0 -3.257024 0.004916 0.376560 7 1 0 -3.745162 -2.104454 0.565652 8 1 0 -1.444511 -2.871230 0.007988 9 6 0 0.720017 -1.383614 0.455895 10 6 0 0.074414 1.517446 0.387443 11 1 0 -2.494764 1.910163 -0.287241 12 1 0 -4.285343 0.328652 0.503586 13 16 0 -1.834874 -1.141770 -2.131195 14 8 0 -2.158252 0.253991 -1.913471 15 8 0 -0.687293 -1.805004 -2.639126 16 1 0 1.127910 1.321434 0.531750 17 1 0 -0.163569 2.570024 0.327477 18 1 0 1.590217 -0.756807 0.588954 19 1 0 0.946350 -2.440384 0.471254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376144 0.000000 3 C 2.478829 1.480320 0.000000 4 C 2.864788 2.505780 1.487164 0.000000 5 C 2.401781 2.764167 2.518011 1.485412 0.000000 6 C 1.425004 2.426551 2.890681 2.486000 1.373045 7 H 1.091086 2.148490 3.461301 3.953225 3.381845 8 H 2.146743 1.088858 2.191907 3.480673 3.849429 9 C 3.661775 2.457819 1.341321 2.494613 3.781201 10 C 4.185235 3.769392 2.493167 1.340812 2.455655 11 H 3.395911 3.827391 3.480675 2.201549 1.088939 12 H 2.179588 3.402188 3.973961 3.467622 2.147777 13 S 2.777225 2.320118 2.735021 3.057234 2.986793 14 O 2.944595 2.913162 2.953823 2.519791 2.033927 15 O 3.810708 2.896552 3.034083 3.700757 4.099850 16 H 4.888463 4.223796 2.778035 2.135165 3.464093 17 H 4.833202 4.638106 3.489863 2.132526 2.713243 18 H 4.578586 3.464703 2.136771 2.782442 4.235318 19 H 4.029157 2.720998 2.133549 3.491476 4.651366 6 7 8 9 10 6 C 0.000000 7 H 2.173356 0.000000 8 H 3.419542 2.488359 0.000000 9 C 4.213213 4.524321 2.664358 0.000000 10 C 3.658736 5.266790 4.659571 2.972817 0.000000 11 H 2.156766 4.290463 4.904275 4.662192 2.685163 12 H 1.085532 2.493121 4.307573 5.290345 4.520420 13 S 3.102618 3.442230 2.778403 3.644035 4.130417 14 O 2.552172 3.771816 3.737437 4.071864 3.446059 15 O 4.355881 4.439689 2.952530 3.425967 4.558398 16 H 4.580934 5.956903 4.946727 2.736679 1.081249 17 H 4.018913 5.893665 5.599119 4.053205 1.080811 18 H 4.911322 5.502996 3.744046 1.080667 2.740528 19 H 4.863827 4.704471 2.473148 1.080845 4.053605 11 12 13 14 15 11 H 0.000000 12 H 2.516497 0.000000 13 S 3.626280 3.887031 0.000000 14 O 2.345372 3.220598 1.449180 0.000000 15 O 4.754027 5.232121 1.419442 2.632443 0.000000 16 H 3.760467 5.503609 4.683667 4.232895 4.808745 17 H 2.499553 4.695081 4.755602 3.790069 5.311863 18 H 4.956563 5.975593 4.390747 4.618968 4.087330 19 H 5.598556 5.919393 4.024220 4.752381 3.570289 16 17 18 19 16 H 0.000000 17 H 1.807934 0.000000 18 H 2.129809 3.769873 0.000000 19 H 3.766682 5.133886 1.806336 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289282 -1.181917 1.612390 2 6 0 0.308231 0.181604 1.427385 3 6 0 -0.758744 0.845476 0.644962 4 6 0 -1.451798 -0.021781 -0.344582 5 6 0 -0.984804 -1.430432 -0.408377 6 6 0 -0.379459 -2.020069 0.673815 7 1 0 0.879472 -1.644260 2.405096 8 1 0 0.896188 0.822981 2.082026 9 6 0 -1.076485 2.130971 0.858700 10 6 0 -2.470363 0.394379 -1.110815 11 1 0 -1.272853 -2.002342 -1.289135 12 1 0 -0.286631 -3.098947 0.749879 13 16 0 1.600524 0.062675 -0.495836 14 8 0 0.751371 -0.817850 -1.272842 15 8 0 1.939149 1.436297 -0.611209 16 1 0 -2.844464 1.408805 -1.101438 17 1 0 -2.949071 -0.234406 -1.848121 18 1 0 -1.851827 2.651595 0.314977 19 1 0 -0.558533 2.756821 1.571625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3149749 1.0921341 0.9291709 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4184968976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999153 0.000011 -0.018008 -0.036995 Ang= 4.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.967536360207E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000770546 -0.000822988 0.002655654 2 6 -0.001754854 -0.000328125 0.008800566 3 6 -0.001350609 0.000421963 0.000284509 4 6 -0.000191118 -0.000282632 0.003783561 5 6 0.003764130 0.003330232 0.002226620 6 6 -0.001558561 -0.001017636 0.001822740 7 1 -0.000189987 0.000466351 -0.000266656 8 1 0.000690400 -0.001698076 -0.000055692 9 6 0.000175130 0.000411067 -0.001905309 10 6 0.000369106 0.000030503 -0.005931804 11 1 -0.000752548 0.001995572 0.002504382 12 1 -0.000213899 -0.000628368 -0.000587832 13 16 -0.000934030 0.000054605 -0.009201154 14 8 -0.000775736 -0.001075894 -0.005471479 15 8 0.003416124 -0.001234487 -0.003701298 16 1 -0.000306053 0.000488050 0.001789871 17 1 0.000307059 0.000092486 0.001956546 18 1 -0.000160913 -0.000506121 0.000631823 19 1 0.000236907 0.000303499 0.000664952 ------------------------------------------------------------------- Cartesian Forces: Max 0.009201154 RMS 0.002477237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010542484 RMS 0.001934578 Search for a local minimum. Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.07D-04 DEPred=-1.56D-03 R= 5.17D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 2.4000D+00 1.5939D+00 Trust test= 5.17D-01 RLast= 5.31D-01 DXMaxT set to 1.59D+00 ITU= 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00688 0.00798 0.00948 0.01014 0.01500 Eigenvalues --- 0.01960 0.02033 0.02141 0.02203 0.02468 Eigenvalues --- 0.02582 0.03276 0.03774 0.04128 0.04465 Eigenvalues --- 0.08508 0.12069 0.14469 0.15431 0.15733 Eigenvalues --- 0.15779 0.15996 0.16001 0.16005 0.16105 Eigenvalues --- 0.18942 0.20285 0.20666 0.21635 0.23091 Eigenvalues --- 0.24986 0.34769 0.34857 0.35000 0.35082 Eigenvalues --- 0.35824 0.37189 0.37230 0.37230 0.37477 Eigenvalues --- 0.38911 0.39703 0.43766 0.44132 0.46053 Eigenvalues --- 0.48393 0.51777 0.77881 1.000421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.19802019D-03 EMin= 6.88103552D-03 Quartic linear search produced a step of -0.28723. Iteration 1 RMS(Cart)= 0.02981850 RMS(Int)= 0.00104045 Iteration 2 RMS(Cart)= 0.00124722 RMS(Int)= 0.00035660 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00035660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035660 Iteration 1 RMS(Cart)= 0.00009563 RMS(Int)= 0.00002607 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00002875 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00002899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60054 -0.00006 0.00032 -0.00123 -0.00096 2.59958 R2 2.69287 -0.00115 0.00053 0.00037 0.00076 2.69363 R3 2.06185 -0.00021 -0.00124 0.00166 0.00041 2.06227 R4 2.79740 0.00139 -0.00041 0.00562 0.00517 2.80257 R5 2.05764 0.00180 0.00120 0.00309 0.00429 2.06194 R6 4.38439 0.01054 0.00000 0.00000 0.00000 4.38439 R7 2.81033 -0.00092 -0.00081 0.00404 0.00315 2.81348 R8 2.53473 0.00006 -0.00250 0.01045 0.00795 2.54268 R9 2.80702 -0.00132 -0.00054 0.00087 0.00061 2.80763 R10 2.53377 0.00041 -0.00083 0.00648 0.00565 2.53942 R11 4.76172 0.00138 -0.01150 0.01267 0.00081 4.76252 R12 2.59468 0.00294 0.00119 0.00158 0.00269 2.59737 R13 2.05780 0.00133 0.00046 0.00284 0.00330 2.06110 R14 3.84357 0.00719 0.00000 0.00000 0.00000 3.84356 R15 2.05136 -0.00005 0.00001 -0.00007 -0.00006 2.05130 R16 2.04216 -0.00035 -0.00073 0.00100 0.00026 2.04243 R17 2.04250 -0.00024 -0.00072 0.00121 0.00049 2.04299 R18 2.04327 -0.00015 -0.00051 0.00069 0.00018 2.04345 R19 2.04244 -0.00009 -0.00029 0.00043 0.00015 2.04258 R20 2.73855 0.00520 -0.00417 0.00653 0.00244 2.74099 R21 2.68236 0.00466 -0.00533 0.00870 0.00337 2.68572 A1 2.09520 -0.00116 -0.00153 -0.00161 -0.00311 2.09209 A2 2.10608 0.00097 0.00238 -0.00054 0.00181 2.10789 A3 2.07503 0.00011 -0.00103 0.00155 0.00049 2.07552 A4 2.10074 0.00052 -0.00581 0.01394 0.00826 2.10900 A5 2.10626 -0.00013 0.00287 -0.00906 -0.00630 2.09996 A6 2.02953 -0.00057 0.00222 -0.00860 -0.00652 2.02301 A7 2.01093 0.00013 0.00377 -0.00973 -0.00592 2.00501 A8 2.11334 0.00024 -0.00178 0.00691 0.00492 2.11827 A9 2.15859 -0.00037 -0.00250 0.00398 0.00128 2.15987 A10 2.02094 -0.00028 -0.00240 0.00210 -0.00040 2.02053 A11 2.15708 0.00233 0.00237 -0.00201 0.00032 2.15740 A12 1.59269 -0.00166 -0.00222 -0.00500 -0.00780 1.58489 A13 2.10438 -0.00205 0.00019 0.00036 0.00060 2.10498 A14 2.15525 -0.00091 -0.00599 0.00146 -0.00411 2.15114 A15 2.10831 -0.00005 -0.00396 0.01150 0.00761 2.11592 A16 2.03715 0.00111 0.00417 -0.01010 -0.00595 2.03120 A17 2.12771 -0.00121 -0.00206 -0.00263 -0.00467 2.12304 A18 1.65890 0.00067 0.00970 -0.03147 -0.02213 1.63677 A19 1.61102 0.00192 0.00575 0.03544 0.04173 1.65275 A20 2.06399 0.00048 0.00196 -0.00410 -0.00212 2.06187 A21 2.09242 -0.00087 -0.00353 0.00340 -0.00014 2.09227 A22 2.11734 0.00035 0.00053 0.00116 0.00172 2.11906 A23 2.15495 0.00026 0.00165 -0.00133 -0.00023 2.15472 A24 2.14901 0.00030 0.00201 -0.00155 -0.00009 2.14892 A25 1.97875 -0.00053 -0.00356 0.00456 0.00045 1.97920 A26 2.15206 0.00032 0.00211 -0.00025 0.00048 2.15254 A27 2.14807 0.00061 0.00175 0.00147 0.00183 2.14990 A28 1.98067 -0.00080 -0.00330 0.00411 -0.00058 1.98009 A29 2.32430 -0.00251 0.03576 -0.03711 -0.00134 2.32295 A30 1.69396 0.00280 0.00423 -0.01298 -0.00888 1.68508 A31 2.04349 0.00421 0.00406 0.02368 0.02671 2.07020 D1 0.44017 0.00081 0.00996 -0.01212 -0.00194 0.43823 D2 -3.03677 0.00008 0.00787 -0.02667 -0.01870 -3.05547 D3 -2.82857 0.00004 0.00826 -0.01754 -0.00918 -2.83775 D4 -0.02233 -0.00069 0.00617 -0.03209 -0.02593 -0.04826 D5 0.00857 -0.00059 -0.00045 0.00126 0.00084 0.00941 D6 3.00490 -0.00087 -0.00770 0.00483 -0.00306 3.00184 D7 -3.00812 0.00010 0.00096 0.00672 0.00783 -3.00029 D8 -0.01179 -0.00017 -0.00630 0.01030 0.00393 -0.00786 D9 -0.42815 -0.00077 -0.01171 0.00709 -0.00478 -0.43293 D10 2.68709 -0.00107 -0.02352 0.05431 0.03079 2.71789 D11 3.03461 -0.00013 -0.00992 0.02136 0.01139 3.04600 D12 -0.13334 -0.00043 -0.02173 0.06858 0.04697 -0.08637 D13 0.00427 -0.00029 0.00306 0.00836 0.01149 0.01576 D14 3.10338 -0.00064 0.00832 0.02042 0.02891 3.13229 D15 -0.86526 -0.00192 -0.00036 0.01650 0.01642 -0.84883 D16 -3.11020 0.00001 0.01518 -0.04028 -0.02511 -3.13531 D17 -0.01109 -0.00034 0.02044 -0.02822 -0.00768 -0.01877 D18 2.30346 -0.00162 0.01176 -0.03214 -0.02017 2.28329 D19 -3.13466 0.00071 0.01010 0.00068 0.01069 -3.12397 D20 0.04245 -0.00037 0.00614 -0.06141 -0.05536 -0.01291 D21 -0.02172 0.00040 -0.00249 0.05182 0.04940 0.02768 D22 -3.12780 -0.00069 -0.00646 -0.01028 -0.01664 3.13875 D23 0.43240 0.00031 0.00663 -0.02075 -0.01416 0.41824 D24 -2.85795 -0.00086 -0.00551 -0.03014 -0.03541 -2.89336 D25 -2.66809 0.00054 0.00150 -0.03235 -0.03102 -2.69911 D26 0.32475 -0.00064 -0.01063 -0.04175 -0.05227 0.27248 D27 0.04672 -0.00131 -0.01982 -0.04278 -0.06276 -0.01604 D28 3.10911 0.00080 0.01306 0.04535 0.05821 -3.11587 D29 -3.13930 -0.00163 -0.01435 -0.03013 -0.04455 3.09933 D30 -0.07692 0.00048 0.01853 0.05800 0.07642 -0.00050 D31 -2.01439 -0.00017 -0.01225 -0.03401 -0.04597 -2.06036 D32 1.04800 0.00194 0.02062 0.05412 0.07500 1.12300 D33 -0.10377 -0.00388 -0.00214 -0.05963 -0.06088 -0.16465 D34 2.21210 -0.00283 -0.00463 -0.06603 -0.07011 2.14200 D35 -0.45110 -0.00018 -0.00891 0.01660 0.00767 -0.44342 D36 2.83793 0.00020 -0.00113 0.01279 0.01181 2.84974 D37 2.84708 0.00085 0.00319 0.02704 0.03008 2.87716 D38 -0.14708 0.00123 0.01097 0.02323 0.03421 -0.11286 D39 1.17355 -0.00167 -0.00944 0.00533 -0.00469 1.16885 D40 -1.82061 -0.00128 -0.00166 0.00151 -0.00056 -1.82117 D41 -1.02543 -0.00221 0.00782 -0.08348 -0.07633 -1.10175 D42 3.12291 -0.00131 0.00779 -0.08218 -0.07435 3.04856 D43 -1.36027 -0.00254 -0.08913 0.04121 -0.04857 -1.40884 D44 -1.91340 -0.00151 -0.09207 0.06746 -0.02396 -1.93737 Item Value Threshold Converged? Maximum Force 0.005335 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.124466 0.001800 NO RMS Displacement 0.029169 0.001200 NO Predicted change in Energy=-8.727297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955989 -1.380699 0.413752 2 6 0 -1.685869 -1.805733 0.099870 3 6 0 -0.520052 -0.903935 0.264468 4 6 0 -0.839640 0.549180 0.210234 5 6 0 -2.273717 0.888492 0.021300 6 6 0 -3.267428 0.009896 0.381536 7 1 0 -3.763343 -2.098904 0.566418 8 1 0 -1.459880 -2.871728 0.043761 9 6 0 0.722649 -1.390125 0.436972 10 6 0 0.080296 1.518820 0.349254 11 1 0 -2.495038 1.919167 -0.258562 12 1 0 -4.295702 0.336655 0.500669 13 16 0 -1.784120 -1.163316 -2.127369 14 8 0 -2.184058 0.211344 -1.894500 15 8 0 -0.627438 -1.753498 -2.704991 16 1 0 1.128703 1.322172 0.526672 17 1 0 -0.162882 2.571852 0.331707 18 1 0 1.593179 -0.764794 0.575821 19 1 0 0.942898 -2.447785 0.477367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375638 0.000000 3 C 2.486641 1.483059 0.000000 4 C 2.871374 2.504774 1.488831 0.000000 5 C 2.401821 2.758729 2.519378 1.485735 0.000000 6 C 1.425408 2.424288 2.897735 2.492855 1.374468 7 H 1.091304 2.149306 3.469592 3.960714 3.382406 8 H 2.144388 1.091130 2.191848 3.480663 3.847348 9 C 3.678724 2.467251 1.345528 2.500612 3.787227 10 C 4.198857 3.772821 2.497467 1.343804 2.458911 11 H 3.399059 3.828590 3.484829 2.199313 1.090686 12 H 2.179837 3.400249 3.981255 3.474750 2.150056 13 S 2.806747 2.320118 2.717726 3.047798 3.011046 14 O 2.908352 2.879983 2.945150 2.520218 2.033927 15 O 3.909948 2.998375 3.090465 3.721006 4.137995 16 H 4.899284 4.229393 2.782570 2.138229 3.466979 17 H 4.840541 4.640741 3.494736 2.136342 2.717661 18 H 4.593533 3.473074 2.140571 2.789048 4.241903 19 H 4.042776 2.732243 2.137527 3.497227 4.656754 6 7 8 9 10 6 C 0.000000 7 H 2.174201 0.000000 8 H 3.418344 2.485230 0.000000 9 C 4.228930 4.543485 2.667058 0.000000 10 C 3.672213 5.282863 4.662872 2.980314 0.000000 11 H 2.156763 4.293493 4.910766 4.667836 2.676203 12 H 1.085501 2.493928 4.306317 5.307511 4.535393 13 S 3.141852 3.471186 2.781655 3.593213 4.099214 14 O 2.528757 3.726594 3.713034 4.055788 3.445464 15 O 4.427838 4.544813 3.082050 3.438998 4.531816 16 H 4.590109 5.969712 4.952046 2.743990 1.081345 17 H 4.025457 5.902065 5.603363 4.061097 1.080888 18 H 4.925789 5.520170 3.747457 1.080805 2.748644 19 H 4.876087 4.719995 2.478121 1.081104 4.061336 11 12 13 14 15 11 H 0.000000 12 H 2.514590 0.000000 13 S 3.674173 3.932498 0.000000 14 O 2.385302 3.195556 1.450472 0.000000 15 O 4.791807 5.301052 1.421224 2.634495 0.000000 16 H 3.755595 5.513265 4.658983 4.250930 4.794520 17 H 2.492663 4.701580 4.756779 3.822715 5.305280 18 H 4.961186 5.991474 4.344216 4.617668 4.083186 19 H 5.606359 5.932670 3.983860 4.740736 3.615991 16 17 18 19 16 H 0.000000 17 H 1.807734 0.000000 18 H 2.138593 3.778432 0.000000 19 H 3.774855 5.142054 1.806936 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181350 -1.306997 1.558092 2 6 0 0.289956 0.060036 1.449440 3 6 0 -0.716538 0.844968 0.694248 4 6 0 -1.444727 0.082969 -0.357282 5 6 0 -1.078003 -1.350974 -0.486618 6 6 0 -0.528542 -2.043801 0.565639 7 1 0 0.734933 -1.851925 2.324606 8 1 0 0.898288 0.622429 2.159518 9 6 0 -0.926636 2.148434 0.953632 10 6 0 -2.399180 0.618121 -1.137308 11 1 0 -1.415822 -1.857870 -1.391346 12 1 0 -0.505351 -3.128983 0.578040 13 16 0 1.600609 0.024144 -0.464678 14 8 0 0.728598 -0.821996 -1.256834 15 8 0 2.038170 1.369038 -0.604949 16 1 0 -2.727193 1.645217 -1.054912 17 1 0 -2.939676 0.052472 -1.883112 18 1 0 -1.661534 2.748151 0.435554 19 1 0 -0.393620 2.691337 1.721704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3015418 1.0933324 0.9250592 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9358572127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999189 -0.024958 0.005328 0.031138 Ang= -4.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.909156692859E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965699 0.000546377 0.001494308 2 6 0.002733612 -0.002670504 0.009212050 3 6 0.001542941 -0.000517211 -0.003006952 4 6 0.002384102 0.000887328 0.002252441 5 6 0.002923231 0.003612800 0.003330484 6 6 0.000070798 -0.001220415 0.001318539 7 1 0.000186834 0.000596727 0.000046803 8 1 0.000393059 -0.000706737 -0.000367388 9 6 -0.005888005 0.002169915 0.002638617 10 6 -0.003385374 -0.002823078 0.002587564 11 1 -0.000680937 0.000642628 0.001357341 12 1 0.000001192 -0.000445217 -0.000366294 13 16 -0.001510782 0.000981997 -0.009183445 14 8 0.000431077 -0.001194823 -0.006581580 15 8 0.001334498 -0.000160767 -0.000548862 16 1 -0.000114212 0.000351073 -0.001142697 17 1 0.000640458 -0.000212650 -0.001269405 18 1 -0.000334014 -0.000550730 -0.000889898 19 1 0.000237220 0.000713288 -0.000881626 ------------------------------------------------------------------- Cartesian Forces: Max 0.009212050 RMS 0.002580173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008918537 RMS 0.001577881 Search for a local minimum. Step number 11 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -5.84D-04 DEPred=-8.73D-04 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 2.6806D+00 7.9159D-01 Trust test= 6.69D-01 RLast= 2.64D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00675 0.00806 0.00878 0.01010 0.01691 Eigenvalues --- 0.01986 0.02142 0.02201 0.02333 0.02476 Eigenvalues --- 0.02639 0.03229 0.03821 0.04403 0.04463 Eigenvalues --- 0.08483 0.11958 0.14355 0.15403 0.15661 Eigenvalues --- 0.15760 0.15960 0.16001 0.16003 0.16050 Eigenvalues --- 0.18654 0.20051 0.21238 0.21957 0.22781 Eigenvalues --- 0.24977 0.34780 0.34849 0.35004 0.35087 Eigenvalues --- 0.35559 0.37179 0.37230 0.37230 0.37514 Eigenvalues --- 0.38942 0.39399 0.43708 0.44013 0.45744 Eigenvalues --- 0.48399 0.51462 0.85631 0.990631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.94187625D-04 EMin= 6.74675108D-03 Quartic linear search produced a step of -0.21520. Iteration 1 RMS(Cart)= 0.00757928 RMS(Int)= 0.00012568 Iteration 2 RMS(Cart)= 0.00012180 RMS(Int)= 0.00005532 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005532 Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59958 0.00079 0.00021 0.00012 0.00034 2.59992 R2 2.69363 -0.00043 -0.00016 -0.00053 -0.00067 2.69296 R3 2.06227 -0.00052 -0.00009 -0.00109 -0.00118 2.06109 R4 2.80257 -0.00204 -0.00111 -0.00177 -0.00287 2.79970 R5 2.06194 0.00079 -0.00092 0.00223 0.00131 2.06325 R6 4.38439 0.00892 0.00000 0.00000 0.00000 4.38439 R7 2.81348 -0.00212 -0.00068 -0.00189 -0.00255 2.81094 R8 2.54268 -0.00626 -0.00171 -0.00593 -0.00764 2.53504 R9 2.80763 -0.00227 -0.00013 -0.00216 -0.00235 2.80528 R10 2.53942 -0.00388 -0.00122 0.00210 0.00089 2.54031 R11 4.76252 0.00190 -0.00017 0.00409 0.00400 4.76652 R12 2.59737 0.00149 -0.00058 0.00273 0.00216 2.59953 R13 2.06110 0.00040 -0.00071 0.00143 0.00072 2.06182 R14 3.84356 0.00604 0.00000 0.00000 0.00000 3.84357 R15 2.05130 -0.00018 0.00001 -0.00024 -0.00022 2.05107 R16 2.04243 -0.00070 -0.00006 -0.00095 -0.00100 2.04142 R17 2.04299 -0.00068 -0.00011 -0.00088 -0.00098 2.04201 R18 2.04345 -0.00036 -0.00004 -0.00014 -0.00018 2.04327 R19 2.04258 -0.00033 -0.00003 -0.00012 -0.00015 2.04243 R20 2.74099 0.00181 -0.00053 0.00282 0.00228 2.74327 R21 2.68572 0.00138 -0.00072 0.00177 0.00104 2.68677 A1 2.09209 -0.00019 0.00067 -0.00113 -0.00046 2.09163 A2 2.10789 0.00041 -0.00039 0.00167 0.00128 2.10917 A3 2.07552 -0.00023 -0.00010 -0.00112 -0.00122 2.07429 A4 2.10900 -0.00170 -0.00178 -0.00349 -0.00529 2.10371 A5 2.09996 0.00095 0.00136 0.00118 0.00256 2.10252 A6 2.02301 0.00063 0.00140 0.00005 0.00147 2.02448 A7 2.00501 0.00201 0.00127 0.00370 0.00497 2.00998 A8 2.11827 -0.00083 -0.00106 -0.00120 -0.00225 2.11602 A9 2.15987 -0.00118 -0.00028 -0.00244 -0.00270 2.15717 A10 2.02053 0.00028 0.00009 -0.00112 -0.00101 2.01952 A11 2.15740 0.00069 -0.00007 0.00114 0.00108 2.15848 A12 1.58489 -0.00037 0.00168 -0.00619 -0.00439 1.58050 A13 2.10498 -0.00098 -0.00013 0.00021 0.00006 2.10504 A14 2.15114 -0.00102 0.00088 -0.00069 0.00011 2.15125 A15 2.11592 -0.00137 -0.00164 -0.00343 -0.00510 2.11082 A16 2.03120 0.00116 0.00128 0.00350 0.00477 2.03597 A17 2.12304 0.00009 0.00101 -0.00279 -0.00179 2.12126 A18 1.63677 0.00099 0.00476 -0.00272 0.00213 1.63890 A19 1.65275 0.00040 -0.00898 0.01644 0.00733 1.66008 A20 2.06187 0.00071 0.00046 0.00204 0.00249 2.06436 A21 2.09227 -0.00072 0.00003 -0.00296 -0.00292 2.08936 A22 2.11906 0.00003 -0.00037 0.00054 0.00017 2.11923 A23 2.15472 0.00010 0.00005 0.00090 0.00094 2.15566 A24 2.14892 0.00024 0.00002 0.00152 0.00154 2.15045 A25 1.97920 -0.00030 -0.00010 -0.00202 -0.00212 1.97707 A26 2.15254 0.00016 -0.00010 0.00158 0.00137 2.15391 A27 2.14990 0.00035 -0.00039 0.00275 0.00224 2.15214 A28 1.98009 -0.00047 0.00012 -0.00314 -0.00312 1.97696 A29 2.32295 -0.00122 0.00029 -0.00151 -0.00122 2.32173 A30 1.68508 0.00098 0.00191 -0.00091 0.00103 1.68611 A31 2.07020 0.00089 -0.00575 0.00650 0.00099 2.07119 D1 0.43823 0.00011 0.00042 0.00594 0.00632 0.44455 D2 -3.05547 -0.00014 0.00402 -0.00155 0.00245 -3.05301 D3 -2.83775 -0.00002 0.00198 0.00079 0.00275 -2.83500 D4 -0.04826 -0.00027 0.00558 -0.00670 -0.00112 -0.04938 D5 0.00941 -0.00035 -0.00018 -0.00451 -0.00469 0.00472 D6 3.00184 -0.00024 0.00066 -0.00727 -0.00657 2.99527 D7 -3.00029 -0.00027 -0.00169 0.00033 -0.00138 -3.00166 D8 -0.00786 -0.00016 -0.00085 -0.00242 -0.00325 -0.01111 D9 -0.43293 -0.00022 0.00103 -0.00151 -0.00044 -0.43337 D10 2.71789 -0.00085 -0.00663 -0.00883 -0.01547 2.70242 D11 3.04600 -0.00007 -0.00245 0.00541 0.00298 3.04897 D12 -0.08637 -0.00070 -0.01011 -0.00191 -0.01205 -0.09843 D13 0.01576 -0.00015 -0.00247 -0.00515 -0.00765 0.00811 D14 3.13229 -0.00041 -0.00622 0.00549 -0.00079 3.13150 D15 -0.84883 -0.00170 -0.00353 -0.00035 -0.00395 -0.85278 D16 -3.13531 0.00050 0.00540 0.00238 0.00778 -3.12752 D17 -0.01877 0.00024 0.00165 0.01301 0.01464 -0.00413 D18 2.28329 -0.00105 0.00434 0.00718 0.01148 2.29477 D19 -3.12397 -0.00035 -0.00230 -0.00396 -0.00625 -3.13022 D20 -0.01291 0.00113 0.01191 0.01329 0.02521 0.01230 D21 0.02768 -0.00106 -0.01063 -0.01198 -0.02262 0.00506 D22 3.13875 0.00042 0.00358 0.00527 0.00884 -3.13560 D23 0.41824 0.00023 0.00305 0.00698 0.01002 0.42826 D24 -2.89336 -0.00057 0.00762 -0.01084 -0.00329 -2.89665 D25 -2.69911 0.00046 0.00667 -0.00333 0.00338 -2.69573 D26 0.27248 -0.00034 0.01125 -0.02114 -0.00993 0.26255 D27 -0.01604 0.00040 0.01351 0.01117 0.02471 0.00867 D28 -3.11587 -0.00100 -0.01253 -0.02603 -0.03852 3.12880 D29 3.09933 0.00014 0.00959 0.02227 0.03188 3.13121 D30 -0.00050 -0.00126 -0.01645 -0.01493 -0.03136 -0.03185 D31 -2.06036 0.00136 0.00989 0.02067 0.03050 -2.02986 D32 1.12300 -0.00005 -0.01614 -0.01653 -0.03273 1.09027 D33 -0.16465 -0.00102 0.01310 -0.01147 0.00146 -0.16319 D34 2.14200 -0.00105 0.01509 -0.01591 -0.00095 2.14105 D35 -0.44342 0.00002 -0.00165 -0.00255 -0.00420 -0.44762 D36 2.84974 -0.00003 -0.00254 0.00056 -0.00201 2.84773 D37 2.87716 0.00076 -0.00647 0.01560 0.00915 2.88631 D38 -0.11286 0.00072 -0.00736 0.01871 0.01134 -0.10153 D39 1.16885 -0.00035 0.00101 -0.00174 -0.00059 1.16826 D40 -1.82117 -0.00040 0.00012 0.00137 0.00159 -1.81958 D41 -1.10175 0.00056 0.01643 -0.01314 0.00341 -1.09834 D42 3.04856 0.00028 0.01600 -0.01207 0.00393 3.05250 D43 -1.40884 -0.00038 0.01045 -0.02192 -0.01133 -1.42017 D44 -1.93737 0.00056 0.00516 -0.01493 -0.00991 -1.94727 Item Value Threshold Converged? Maximum Force 0.006259 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.034170 0.001800 NO RMS Displacement 0.007593 0.001200 NO Predicted change in Energy=-1.946104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.954143 -1.382505 0.416617 2 6 0 -1.685538 -1.808164 0.096725 3 6 0 -0.523833 -0.903926 0.263319 4 6 0 -0.841124 0.548575 0.216680 5 6 0 -2.272773 0.889076 0.021358 6 6 0 -3.265121 0.007803 0.383173 7 1 0 -3.761827 -2.098825 0.571924 8 1 0 -1.457585 -2.874340 0.038548 9 6 0 0.713544 -1.387868 0.448463 10 6 0 0.079540 1.517554 0.359947 11 1 0 -2.497629 1.921570 -0.250350 12 1 0 -4.294252 0.331844 0.501248 13 16 0 -1.779510 -1.162088 -2.129639 14 8 0 -2.179570 0.213476 -1.894821 15 8 0 -0.625507 -1.750142 -2.716084 16 1 0 1.131618 1.321144 0.513750 17 1 0 -0.155801 2.571410 0.313625 18 1 0 1.584253 -0.762969 0.583961 19 1 0 0.937829 -2.444563 0.475934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375818 0.000000 3 C 2.481723 1.481540 0.000000 4 C 2.869477 2.506321 1.487484 0.000000 5 C 2.404283 2.761454 2.516385 1.484490 0.000000 6 C 1.425055 2.423813 2.891414 2.489160 1.375612 7 H 1.090682 2.149714 3.465202 3.957958 3.383483 8 H 2.146670 1.091823 2.192019 3.482543 3.850731 9 C 3.667830 2.460887 1.341484 2.494099 3.779548 10 C 4.197237 3.774281 2.497391 1.344273 2.458253 11 H 3.401495 3.832868 3.484704 2.201646 1.091068 12 H 2.177624 3.398332 3.974896 3.471605 2.151087 13 S 2.812787 2.320117 2.714705 3.051582 3.012867 14 O 2.913738 2.880513 2.940684 2.522333 2.033928 15 O 3.920653 3.006481 3.098913 3.732518 4.143977 16 H 4.900265 4.231176 2.784631 2.139351 3.466845 17 H 4.845077 4.644116 3.495131 2.137973 2.719787 18 H 4.583543 3.467184 2.136985 2.781635 4.233488 19 H 4.034716 2.725960 2.134297 3.491527 4.650565 6 7 8 9 10 6 C 0.000000 7 H 2.172607 0.000000 8 H 3.419459 2.489065 0.000000 9 C 4.216864 4.533172 2.662974 0.000000 10 C 3.669694 5.280079 4.664203 2.975110 0.000000 11 H 2.157059 4.293939 4.915883 4.663942 2.679085 12 H 1.085382 2.489302 4.305855 5.295113 4.533865 13 S 3.144823 3.479296 2.781453 3.593454 4.102998 14 O 2.531794 3.732975 3.713999 4.052826 3.447924 15 O 4.434335 4.557310 3.089364 3.455236 4.542785 16 H 4.590559 5.970375 4.952966 2.741859 1.081249 17 H 4.030483 5.906034 5.605935 4.055839 1.080807 18 H 4.914350 5.510465 3.742746 1.080274 2.741373 19 H 4.866980 4.713334 2.472655 1.080584 4.055673 11 12 13 14 15 11 H 0.000000 12 H 2.513957 0.000000 13 S 3.681898 3.934123 0.000000 14 O 2.392286 3.197974 1.451676 0.000000 15 O 4.802724 5.305240 1.421776 2.635409 0.000000 16 H 3.757100 5.515336 4.650658 4.241711 4.790836 17 H 2.494899 4.709314 4.748156 3.812182 5.298639 18 H 4.956267 5.980157 4.340256 4.611309 4.092413 19 H 5.602944 5.923153 3.977146 4.733268 3.621494 16 17 18 19 16 H 0.000000 17 H 1.805731 0.000000 18 H 2.133854 3.770802 0.000000 19 H 3.770879 5.136376 1.804797 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160944 -1.312294 1.557621 2 6 0 0.287516 0.053528 1.450930 3 6 0 -0.709912 0.844988 0.693507 4 6 0 -1.445483 0.094464 -0.359232 5 6 0 -1.087421 -1.339596 -0.496987 6 6 0 -0.549442 -2.038810 0.558467 7 1 0 0.702783 -1.865855 2.325454 8 1 0 0.898288 0.610288 2.164410 9 6 0 -0.919070 2.142234 0.963665 10 6 0 -2.394206 0.641057 -1.139123 11 1 0 -1.431307 -1.845301 -1.400556 12 1 0 -0.533265 -3.124023 0.568803 13 16 0 1.603418 0.015155 -0.459534 14 8 0 0.726013 -0.821206 -1.258298 15 8 0 2.059707 1.354385 -0.599933 16 1 0 -2.696992 1.676813 -1.071076 17 1 0 -2.917037 0.093102 -1.910184 18 1 0 -1.643275 2.750846 0.442022 19 1 0 -0.377200 2.682807 1.726436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3036965 1.0898063 0.9248379 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9160291715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001838 0.001672 0.004034 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.888086235398E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000952172 0.000430602 0.000750069 2 6 0.001604679 -0.002977986 0.008802880 3 6 -0.001380062 0.000771354 -0.001455675 4 6 0.002828555 0.002558992 0.001776289 5 6 0.001229336 0.003021008 0.004669696 6 6 0.000230412 -0.000530808 0.000784955 7 1 0.000045797 0.000284958 0.000140150 8 1 0.000160441 -0.000306459 -0.000312609 9 6 -0.000599158 0.000233532 0.000810930 10 6 -0.002875135 -0.003060962 -0.001827604 11 1 -0.000379816 0.000218730 0.000958528 12 1 -0.000045442 -0.000212889 -0.000299201 13 16 -0.001587543 0.001636364 -0.009096905 14 8 0.000671076 -0.001918194 -0.006300470 15 8 0.000943109 0.000084679 -0.000083847 16 1 -0.000348509 0.000147338 0.000458541 17 1 0.000106728 -0.000290904 0.000413325 18 1 0.000050601 -0.000319316 -0.000069042 19 1 0.000297101 0.000229963 -0.000120011 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096905 RMS 0.002307455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008518191 RMS 0.001263586 Search for a local minimum. Step number 12 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.11D-04 DEPred=-1.95D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.72D-02 DXNew= 2.6806D+00 2.9157D-01 Trust test= 1.08D+00 RLast= 9.72D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00706 0.00809 0.01009 0.01081 0.01765 Eigenvalues --- 0.01954 0.02129 0.02188 0.02421 0.02454 Eigenvalues --- 0.02732 0.03402 0.03637 0.04149 0.04463 Eigenvalues --- 0.08310 0.11413 0.13856 0.15258 0.15562 Eigenvalues --- 0.15757 0.15886 0.15999 0.16008 0.16048 Eigenvalues --- 0.17582 0.19270 0.21022 0.21384 0.22657 Eigenvalues --- 0.24979 0.34426 0.34850 0.34900 0.35067 Eigenvalues --- 0.35271 0.37170 0.37230 0.37232 0.37444 Eigenvalues --- 0.38499 0.42568 0.43639 0.45081 0.45621 Eigenvalues --- 0.49205 0.51397 0.76501 0.983741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.82765799D-04 EMin= 7.05751234D-03 Quartic linear search produced a step of 0.09395. Iteration 1 RMS(Cart)= 0.01805617 RMS(Int)= 0.00060696 Iteration 2 RMS(Cart)= 0.00064660 RMS(Int)= 0.00004206 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00004206 Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59992 0.00095 0.00003 0.00227 0.00231 2.60223 R2 2.69296 -0.00016 -0.00006 -0.00211 -0.00217 2.69079 R3 2.06109 -0.00020 -0.00011 -0.00133 -0.00144 2.05965 R4 2.79970 -0.00054 -0.00027 -0.00198 -0.00225 2.79745 R5 2.06325 0.00035 0.00012 0.00228 0.00240 2.06565 R6 4.38439 0.00852 0.00000 0.00000 0.00000 4.38439 R7 2.81094 -0.00077 -0.00024 -0.00315 -0.00338 2.80756 R8 2.53504 -0.00020 -0.00072 0.00047 -0.00025 2.53479 R9 2.80528 -0.00130 -0.00022 -0.00333 -0.00354 2.80174 R10 2.54031 -0.00455 0.00008 -0.00827 -0.00819 2.53212 R11 4.76652 0.00187 0.00038 0.02291 0.02326 4.78978 R12 2.59953 0.00063 0.00020 0.00420 0.00438 2.60391 R13 2.06182 0.00005 0.00007 0.00122 0.00128 2.06311 R14 3.84357 0.00568 0.00000 0.00000 0.00000 3.84357 R15 2.05107 -0.00005 -0.00002 -0.00030 -0.00032 2.05075 R16 2.04142 -0.00015 -0.00009 -0.00081 -0.00091 2.04052 R17 2.04201 -0.00017 -0.00009 -0.00079 -0.00088 2.04113 R18 2.04327 -0.00030 -0.00002 -0.00049 -0.00051 2.04275 R19 2.04243 -0.00032 -0.00001 -0.00070 -0.00071 2.04172 R20 2.74327 0.00070 0.00021 0.00855 0.00876 2.75204 R21 2.68677 0.00077 0.00010 0.00672 0.00682 2.69358 A1 2.09163 -0.00009 -0.00004 -0.00138 -0.00145 2.09018 A2 2.10917 0.00024 0.00012 0.00222 0.00233 2.11150 A3 2.07429 -0.00014 -0.00012 -0.00180 -0.00191 2.07239 A4 2.10371 -0.00096 -0.00050 -0.00816 -0.00870 2.09501 A5 2.10252 0.00050 0.00024 0.00345 0.00367 2.10619 A6 2.02448 0.00042 0.00014 0.00189 0.00203 2.02652 A7 2.00998 0.00080 0.00047 0.00549 0.00586 2.01584 A8 2.11602 -0.00027 -0.00021 -0.00196 -0.00225 2.11377 A9 2.15717 -0.00053 -0.00025 -0.00364 -0.00396 2.15321 A10 2.01952 0.00038 -0.00009 -0.00168 -0.00181 2.01771 A11 2.15848 0.00043 0.00010 0.00247 0.00256 2.16104 A12 1.58050 -0.00003 -0.00041 -0.00815 -0.00855 1.57195 A13 2.10504 -0.00082 0.00001 -0.00072 -0.00068 2.10436 A14 2.15125 -0.00095 0.00001 0.00985 0.00989 2.16114 A15 2.11082 -0.00061 -0.00048 -0.00830 -0.00890 2.10192 A16 2.03597 0.00056 0.00045 0.00767 0.00804 2.04401 A17 2.12126 -0.00002 -0.00017 -0.00293 -0.00315 2.11811 A18 1.63890 0.00096 0.00020 0.00165 0.00187 1.64077 A19 1.66008 0.00019 0.00069 0.00670 0.00736 1.66744 A20 2.06436 0.00045 0.00023 0.00272 0.00289 2.06726 A21 2.08936 -0.00039 -0.00027 -0.00382 -0.00408 2.08528 A22 2.11923 -0.00006 0.00002 0.00028 0.00032 2.11955 A23 2.15566 0.00017 0.00009 0.00206 0.00213 2.15779 A24 2.15045 0.00024 0.00014 0.00291 0.00304 2.15349 A25 1.97707 -0.00041 -0.00020 -0.00498 -0.00520 1.97187 A26 2.15391 0.00007 0.00013 0.00151 0.00151 2.15542 A27 2.15214 0.00008 0.00021 0.00292 0.00300 2.15514 A28 1.97696 -0.00013 -0.00029 -0.00392 -0.00435 1.97262 A29 2.32173 -0.00121 -0.00011 -0.04013 -0.04024 2.28149 A30 1.68611 0.00103 0.00010 -0.00323 -0.00308 1.68303 A31 2.07119 0.00083 0.00009 0.00177 0.00185 2.07303 D1 0.44455 -0.00005 0.00059 0.01516 0.01575 0.46030 D2 -3.05301 -0.00011 0.00023 0.00630 0.00652 -3.04649 D3 -2.83500 -0.00002 0.00026 0.00690 0.00714 -2.82786 D4 -0.04938 -0.00009 -0.00011 -0.00195 -0.00209 -0.05147 D5 0.00472 -0.00017 -0.00044 -0.00758 -0.00804 -0.00332 D6 2.99527 -0.00010 -0.00062 -0.01358 -0.01421 2.98106 D7 -3.00166 -0.00022 -0.00013 0.00019 0.00004 -3.00162 D8 -0.01111 -0.00015 -0.00031 -0.00580 -0.00613 -0.01724 D9 -0.43337 -0.00011 -0.00004 -0.00390 -0.00393 -0.43730 D10 2.70242 -0.00054 -0.00145 -0.02451 -0.02601 2.67640 D11 3.04897 -0.00009 0.00028 0.00415 0.00444 3.05342 D12 -0.09843 -0.00051 -0.00113 -0.01646 -0.01764 -0.11607 D13 0.00811 0.00016 -0.00072 -0.01491 -0.01569 -0.00758 D14 3.13150 -0.00038 -0.00007 -0.01009 -0.01022 3.12128 D15 -0.85278 -0.00142 -0.00037 -0.00268 -0.00306 -0.85585 D16 -3.12752 0.00059 0.00073 0.00624 0.00694 -3.12058 D17 -0.00413 0.00005 0.00138 0.01106 0.01242 0.00828 D18 2.29477 -0.00099 0.00108 0.01847 0.01957 2.31434 D19 -3.13022 0.00016 -0.00059 0.01029 0.00967 -3.12055 D20 0.01230 0.00037 0.00237 0.01604 0.01838 0.03068 D21 0.00506 -0.00029 -0.00213 -0.01207 -0.01416 -0.00910 D22 -3.13560 -0.00009 0.00083 -0.00632 -0.00546 -3.14106 D23 0.42826 -0.00018 0.00094 0.02356 0.02447 0.45273 D24 -2.89665 -0.00056 -0.00031 0.00197 0.00159 -2.89506 D25 -2.69573 0.00033 0.00032 0.01887 0.01915 -2.67658 D26 0.26255 -0.00005 -0.00093 -0.00272 -0.00373 0.25882 D27 0.00867 -0.00031 0.00232 -0.02226 -0.01992 -0.01125 D28 3.12880 0.00020 -0.00362 0.00964 0.00603 3.13483 D29 3.13121 -0.00086 0.00299 -0.01722 -0.01420 3.11701 D30 -0.03185 -0.00035 -0.00295 0.01467 0.01175 -0.02010 D31 -2.02986 0.00030 0.00287 -0.02240 -0.01957 -2.04943 D32 1.09027 0.00081 -0.00307 0.00949 0.00638 1.09665 D33 -0.16319 -0.00067 0.00014 -0.00603 -0.00586 -0.16905 D34 2.14105 -0.00070 -0.00009 -0.00403 -0.00411 2.13694 D35 -0.44762 0.00019 -0.00039 -0.01291 -0.01328 -0.46090 D36 2.84773 0.00015 -0.00019 -0.00644 -0.00659 2.84113 D37 2.88631 0.00053 0.00086 0.00867 0.00945 2.89576 D38 -0.10153 0.00049 0.00106 0.01513 0.01614 -0.08539 D39 1.16826 -0.00030 -0.00006 0.00016 0.00007 1.16833 D40 -1.81958 -0.00034 0.00015 0.00663 0.00676 -1.81282 D41 -1.09834 0.00043 0.00032 -0.01001 -0.00972 -1.10806 D42 3.05250 0.00027 0.00037 -0.00820 -0.00785 3.04465 D43 -1.42017 0.00008 -0.00106 0.06153 0.06044 -1.35973 D44 -1.94727 0.00059 -0.00093 0.07155 0.07065 -1.87662 Item Value Threshold Converged? Maximum Force 0.004546 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.085792 0.001800 NO RMS Displacement 0.018145 0.001200 NO Predicted change in Energy=-1.453683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951794 -1.379514 0.430262 2 6 0 -1.689412 -1.811077 0.089099 3 6 0 -0.529055 -0.905370 0.246243 4 6 0 -0.841170 0.546647 0.207274 5 6 0 -2.269463 0.889871 0.006453 6 6 0 -3.258991 0.010222 0.388221 7 1 0 -3.760354 -2.090000 0.601617 8 1 0 -1.461931 -2.878617 0.030274 9 6 0 0.706321 -1.389454 0.443042 10 6 0 0.077246 1.511086 0.354947 11 1 0 -2.500019 1.922681 -0.261994 12 1 0 -4.287636 0.333682 0.510467 13 16 0 -1.786479 -1.175975 -2.140289 14 8 0 -2.197290 0.201421 -1.906056 15 8 0 -0.580108 -1.707051 -2.682826 16 1 0 1.126423 1.314674 0.525728 17 1 0 -0.154936 2.565683 0.319626 18 1 0 1.577622 -0.766829 0.581346 19 1 0 0.933598 -2.445021 0.470946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377043 0.000000 3 C 2.475548 1.480347 0.000000 4 C 2.866105 2.508454 1.485694 0.000000 5 C 2.407343 2.763767 2.511854 1.482617 0.000000 6 C 1.423904 2.422845 2.882882 2.483214 1.377931 7 H 1.089918 2.151575 3.459904 3.953360 3.384761 8 H 2.151044 1.093092 2.193309 3.485557 3.854113 9 C 3.658151 2.458165 1.341351 2.489740 3.773755 10 C 4.187640 3.772071 2.493728 1.339940 2.452427 11 H 3.404087 3.836834 3.484376 2.205779 1.091748 12 H 2.173925 3.395337 3.966358 3.466325 2.153230 13 S 2.829686 2.320117 2.711065 3.061387 3.018194 14 O 2.920106 2.879016 2.939454 2.534642 2.033928 15 O 3.927275 2.987464 3.037226 3.674233 4.102456 16 H 4.888724 4.229644 2.783400 2.136048 3.461524 17 H 4.837276 4.643682 3.491927 2.135426 2.716182 18 H 4.573163 3.465006 2.137657 2.777715 4.227910 19 H 4.029048 2.725412 2.135502 3.488467 4.647242 6 7 8 9 10 6 C 0.000000 7 H 2.169754 0.000000 8 H 3.420956 2.496217 0.000000 9 C 4.205448 4.524058 2.662574 0.000000 10 C 3.658439 5.268382 4.663044 2.969281 0.000000 11 H 2.157850 4.293702 4.920926 4.663468 2.681851 12 H 1.085211 2.482049 4.305120 5.283309 4.523567 13 S 3.157327 3.499954 2.777709 3.596279 4.113389 14 O 2.535246 3.739279 3.711707 4.059570 3.464227 15 O 4.422303 4.587829 3.084005 3.395117 4.473990 16 H 4.577374 5.956354 4.952650 2.737815 1.080979 17 H 4.021224 5.895247 5.606457 4.049704 1.080430 18 H 4.902440 5.499562 3.741953 1.079794 2.737021 19 H 4.859306 4.709172 2.474016 1.080118 4.049393 11 12 13 14 15 11 H 0.000000 12 H 2.513401 0.000000 13 S 3.693074 3.944789 0.000000 14 O 2.399441 3.197909 1.456314 0.000000 15 O 4.766701 5.301648 1.425383 2.619335 0.000000 16 H 3.760487 5.502237 4.668616 4.266143 4.726297 17 H 2.500230 4.700793 4.765828 3.835962 5.239441 18 H 4.956999 5.968031 4.346478 4.623272 4.024256 19 H 5.603904 5.914730 3.978422 4.738803 3.575218 16 17 18 19 16 H 0.000000 17 H 1.802604 0.000000 18 H 2.130570 3.765088 0.000000 19 H 3.765035 5.129811 1.800912 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147440 -1.323690 1.556601 2 6 0 0.290238 0.041872 1.451260 3 6 0 -0.701648 0.834031 0.689635 4 6 0 -1.438480 0.091991 -0.365705 5 6 0 -1.072880 -1.336697 -0.518478 6 6 0 -0.551745 -2.041308 0.544836 7 1 0 0.674155 -1.884984 2.328250 8 1 0 0.898364 0.596156 2.170846 9 6 0 -0.924710 2.125309 0.976109 10 6 0 -2.387255 0.638983 -1.137758 11 1 0 -1.413363 -1.843385 -1.423604 12 1 0 -0.534272 -3.126362 0.550821 13 16 0 1.620982 0.022642 -0.449187 14 8 0 0.751478 -0.822265 -1.256001 15 8 0 1.990407 1.390846 -0.601698 16 1 0 -2.706209 1.668265 -1.051946 17 1 0 -2.915530 0.095714 -1.907897 18 1 0 -1.650859 2.735584 0.460137 19 1 0 -0.388849 2.665155 1.742968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3011423 1.0970029 0.9288935 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1915076451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003067 0.001488 -0.003153 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.883551775712E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528247 0.000279788 -0.000942322 2 6 0.000730366 -0.003025723 0.007923968 3 6 0.000290964 -0.000502612 0.000917853 4 6 -0.000176488 -0.000014577 -0.000954361 5 6 -0.001765123 0.001832580 0.005655274 6 6 0.000482941 0.000375011 -0.000206264 7 1 -0.000036955 -0.000190815 0.000301518 8 1 -0.000154712 0.000505480 -0.000097395 9 6 0.000211316 -0.000160115 0.000145561 10 6 0.000780752 0.000889414 0.000677783 11 1 0.000112809 -0.000387942 0.000318639 12 1 -0.000080897 0.000178680 -0.000126845 13 16 0.000068767 0.003234586 -0.007376512 14 8 0.000029131 -0.002635678 -0.005255351 15 8 -0.000306145 -0.000477822 -0.000489074 16 1 0.000216004 0.000001508 -0.000182475 17 1 -0.000018722 0.000099804 -0.000178858 18 1 0.000140290 0.000077149 -0.000059113 19 1 0.000003946 -0.000078717 -0.000072027 ------------------------------------------------------------------- Cartesian Forces: Max 0.007923968 RMS 0.001953748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007503245 RMS 0.000991045 Search for a local minimum. Step number 13 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -4.53D-05 DEPred=-1.45D-04 R= 3.12D-01 Trust test= 3.12D-01 RLast= 1.34D-01 DXMaxT set to 1.59D+00 ITU= 0 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00799 0.00999 0.01008 0.01113 0.01628 Eigenvalues --- 0.02118 0.02156 0.02206 0.02403 0.02456 Eigenvalues --- 0.02705 0.03366 0.03627 0.04056 0.04469 Eigenvalues --- 0.08360 0.11204 0.13887 0.15268 0.15677 Eigenvalues --- 0.15769 0.15972 0.15999 0.16013 0.16054 Eigenvalues --- 0.17426 0.19220 0.21159 0.21432 0.22601 Eigenvalues --- 0.24967 0.34457 0.34855 0.35041 0.35112 Eigenvalues --- 0.35364 0.37177 0.37230 0.37234 0.37409 Eigenvalues --- 0.38786 0.42808 0.43518 0.44985 0.46114 Eigenvalues --- 0.49224 0.51206 0.76302 0.980411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.95432863D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58205 0.41795 Iteration 1 RMS(Cart)= 0.01240472 RMS(Int)= 0.00026014 Iteration 2 RMS(Cart)= 0.00028954 RMS(Int)= 0.00001248 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001248 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60223 0.00063 -0.00097 0.00115 0.00018 2.60241 R2 2.69079 0.00024 0.00091 -0.00026 0.00065 2.69144 R3 2.05965 0.00020 0.00060 -0.00018 0.00042 2.06007 R4 2.79745 0.00041 0.00094 -0.00046 0.00049 2.79794 R5 2.06565 -0.00052 -0.00100 0.00005 -0.00095 2.06470 R6 4.38439 0.00750 0.00000 0.00000 0.00000 4.38439 R7 2.80756 0.00087 0.00141 0.00006 0.00147 2.80903 R8 2.53479 0.00039 0.00011 0.00091 0.00102 2.53580 R9 2.80174 0.00036 0.00148 -0.00048 0.00100 2.80274 R10 2.53212 0.00142 0.00342 -0.00386 -0.00043 2.53169 R11 4.78978 0.00198 -0.00972 -0.00184 -0.01156 4.77822 R12 2.60391 -0.00074 -0.00183 -0.00011 -0.00193 2.60198 R13 2.06311 -0.00047 -0.00054 -0.00051 -0.00105 2.06206 R14 3.84357 0.00422 0.00000 0.00000 0.00000 3.84357 R15 2.05075 0.00012 0.00014 0.00008 0.00022 2.05097 R16 2.04052 0.00015 0.00038 0.00003 0.00041 2.04092 R17 2.04113 0.00008 0.00037 -0.00011 0.00026 2.04139 R18 2.04275 0.00018 0.00021 -0.00008 0.00013 2.04289 R19 2.04172 0.00011 0.00030 -0.00021 0.00008 2.04180 R20 2.75204 -0.00054 -0.00366 -0.00059 -0.00426 2.74778 R21 2.69358 0.00011 -0.00285 -0.00018 -0.00303 2.69055 A1 2.09018 0.00017 0.00061 -0.00050 0.00011 2.09029 A2 2.11150 -0.00015 -0.00097 0.00119 0.00021 2.11171 A3 2.07239 0.00003 0.00080 -0.00020 0.00059 2.07298 A4 2.09501 0.00009 0.00364 -0.00131 0.00233 2.09734 A5 2.10619 -0.00005 -0.00154 0.00136 -0.00017 2.10602 A6 2.02652 0.00004 -0.00085 0.00055 -0.00030 2.02621 A7 2.01584 -0.00044 -0.00245 0.00186 -0.00057 2.01528 A8 2.11377 0.00016 0.00094 -0.00076 0.00021 2.11398 A9 2.15321 0.00029 0.00166 -0.00119 0.00049 2.15370 A10 2.01771 0.00018 0.00076 -0.00073 0.00003 2.01774 A11 2.16104 0.00018 -0.00107 0.00055 -0.00051 2.16053 A12 1.57195 0.00027 0.00358 -0.00109 0.00248 1.57443 A13 2.10436 -0.00036 0.00028 0.00020 0.00049 2.10485 A14 2.16114 -0.00068 -0.00413 -0.00178 -0.00592 2.15522 A15 2.10192 0.00039 0.00372 -0.00044 0.00332 2.10523 A16 2.04401 -0.00027 -0.00336 0.00093 -0.00239 2.04162 A17 2.11811 -0.00005 0.00132 -0.00229 -0.00095 2.11715 A18 1.64077 0.00053 -0.00078 -0.00128 -0.00207 1.63870 A19 1.66744 -0.00010 -0.00308 0.01073 0.00767 1.67511 A20 2.06726 -0.00002 -0.00121 0.00149 0.00029 2.06755 A21 2.08528 0.00020 0.00171 -0.00124 0.00046 2.08574 A22 2.11955 -0.00018 -0.00014 -0.00065 -0.00079 2.11876 A23 2.15779 0.00003 -0.00089 0.00099 0.00011 2.15789 A24 2.15349 -0.00004 -0.00127 0.00111 -0.00015 2.15333 A25 1.97187 0.00001 0.00217 -0.00215 0.00002 1.97189 A26 2.15542 0.00006 -0.00063 0.00088 0.00027 2.15569 A27 2.15514 -0.00006 -0.00125 0.00058 -0.00066 2.15449 A28 1.97262 -0.00001 0.00182 -0.00146 0.00038 1.97299 A29 2.28149 0.00134 0.01682 0.00665 0.02346 2.30495 A30 1.68303 0.00125 0.00129 0.00286 0.00414 1.68717 A31 2.07303 0.00101 -0.00077 0.00244 0.00166 2.07469 D1 0.46030 -0.00040 -0.00658 -0.00099 -0.00757 0.45273 D2 -3.04649 -0.00015 -0.00273 0.00104 -0.00168 -3.04817 D3 -2.82786 -0.00002 -0.00298 0.00295 -0.00003 -2.82788 D4 -0.05147 0.00023 0.00087 0.00498 0.00586 -0.04560 D5 -0.00332 0.00020 0.00336 0.00063 0.00399 0.00067 D6 2.98106 0.00022 0.00594 -0.00229 0.00366 2.98472 D7 -3.00162 -0.00016 -0.00002 -0.00334 -0.00336 -3.00498 D8 -0.01724 -0.00014 0.00256 -0.00626 -0.00369 -0.02093 D9 -0.43730 0.00013 0.00164 -0.00030 0.00133 -0.43596 D10 2.67640 0.00015 0.01087 -0.00368 0.00721 2.68361 D11 3.05342 -0.00009 -0.00186 -0.00243 -0.00429 3.04913 D12 -0.11607 -0.00007 0.00737 -0.00581 0.00159 -0.11448 D13 -0.00758 0.00060 0.00656 0.00133 0.00791 0.00033 D14 3.12128 -0.00004 0.00427 0.00413 0.00842 3.12970 D15 -0.85585 -0.00060 0.00128 0.00109 0.00238 -0.85347 D16 -3.12058 0.00058 -0.00290 0.00478 0.00189 -3.11869 D17 0.00828 -0.00007 -0.00519 0.00758 0.00240 0.01068 D18 2.31434 -0.00063 -0.00818 0.00454 -0.00364 2.31070 D19 -3.12055 -0.00008 -0.00404 0.00000 -0.00403 -3.12458 D20 0.03068 0.00005 -0.00768 0.00679 -0.00088 0.02980 D21 -0.00910 -0.00006 0.00592 -0.00360 0.00231 -0.00680 D22 -3.14106 0.00007 0.00228 0.00319 0.00545 -3.13561 D23 0.45273 -0.00077 -0.01023 -0.00146 -0.01168 0.44106 D24 -2.89506 -0.00045 -0.00066 -0.01132 -0.01195 -2.90701 D25 -2.67658 -0.00015 -0.00801 -0.00416 -0.01216 -2.68874 D26 0.25882 0.00017 0.00156 -0.01402 -0.01244 0.24638 D27 -0.01125 0.00031 0.00833 -0.00241 0.00592 -0.00533 D28 3.13483 0.00009 -0.00252 -0.00334 -0.00586 3.12897 D29 3.11701 -0.00036 0.00593 0.00052 0.00645 3.12346 D30 -0.02010 -0.00058 -0.00491 -0.00041 -0.00533 -0.02543 D31 -2.04943 0.00042 0.00818 0.00069 0.00887 -2.04055 D32 1.09665 0.00020 -0.00267 -0.00024 -0.00290 1.09375 D33 -0.16905 -0.00050 0.00245 0.00002 0.00246 -0.16659 D34 2.13694 -0.00043 0.00172 -0.00129 0.00043 2.13736 D35 -0.46090 0.00042 0.00555 0.00020 0.00575 -0.45515 D36 2.84113 0.00036 0.00276 0.00322 0.00597 2.84710 D37 2.89576 0.00011 -0.00395 0.01010 0.00618 2.90194 D38 -0.08539 0.00006 -0.00674 0.01312 0.00640 -0.07899 D39 1.16833 -0.00009 -0.00003 -0.00141 -0.00143 1.16690 D40 -1.81282 -0.00014 -0.00283 0.00161 -0.00122 -1.81403 D41 -1.10806 0.00021 0.00406 0.00255 0.00662 -1.10144 D42 3.04465 0.00019 0.00328 0.00354 0.00682 3.05147 D43 -1.35973 -0.00050 -0.02526 -0.01861 -0.04386 -1.40359 D44 -1.87662 -0.00063 -0.02953 -0.01965 -0.04919 -1.92581 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.062078 0.001800 NO RMS Displacement 0.012463 0.001200 NO Predicted change in Energy=-6.107150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.952336 -1.381190 0.422703 2 6 0 -1.686348 -1.810208 0.091459 3 6 0 -0.527072 -0.903762 0.254646 4 6 0 -0.840510 0.548684 0.212666 5 6 0 -2.269949 0.890512 0.013732 6 6 0 -3.260174 0.008892 0.385318 7 1 0 -3.760730 -2.093356 0.589208 8 1 0 -1.457541 -2.876838 0.030613 9 6 0 0.708974 -1.387263 0.452344 10 6 0 0.077890 1.513530 0.355627 11 1 0 -2.500043 1.925227 -0.245348 12 1 0 -4.289709 0.331698 0.502728 13 16 0 -1.783032 -1.170167 -2.136533 14 8 0 -2.187100 0.206437 -1.899913 15 8 0 -0.610997 -1.734149 -2.715676 16 1 0 1.128482 1.318045 0.519060 17 1 0 -0.154487 2.567855 0.312906 18 1 0 1.580011 -0.764060 0.591380 19 1 0 0.937242 -2.442827 0.477458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377137 0.000000 3 C 2.477516 1.480606 0.000000 4 C 2.868508 2.508885 1.486475 0.000000 5 C 2.406977 2.764149 2.512982 1.483144 0.000000 6 C 1.424250 2.423305 2.884416 2.485147 1.376907 7 H 1.090141 2.151974 3.461735 3.955988 3.384829 8 H 2.150606 1.092591 2.192941 3.485408 3.853987 9 C 3.661434 2.459000 1.341889 2.491232 3.775529 10 C 4.191201 3.772208 2.493888 1.339710 2.453037 11 H 3.403418 3.837839 3.485081 2.204245 1.091193 12 H 2.174616 3.396232 3.968040 3.468168 2.151934 13 S 2.821611 2.320118 2.714064 3.059662 3.017802 14 O 2.915593 2.878049 2.937747 2.528523 2.033927 15 O 3.931395 3.007020 3.085352 3.720107 4.134082 16 H 4.893692 4.229902 2.783379 2.136053 3.462293 17 H 4.840968 4.643605 3.492040 2.134883 2.716278 18 H 4.577278 3.466042 2.138389 2.779505 4.230068 19 H 4.032231 2.726247 2.136020 3.489936 4.648899 6 7 8 9 10 6 C 0.000000 7 H 2.170616 0.000000 8 H 3.420926 2.496108 0.000000 9 C 4.208072 4.527201 2.662795 0.000000 10 C 3.661623 5.272494 4.662458 2.970223 0.000000 11 H 2.155894 4.293580 4.921666 4.664457 2.678881 12 H 1.085326 2.483583 4.305667 5.286227 4.527062 13 S 3.151485 3.491881 2.777623 3.599931 4.108056 14 O 2.532349 3.736453 3.710225 4.057122 3.453424 15 O 4.435368 4.579532 3.092649 3.449493 4.522708 16 H 4.581710 5.962128 4.952084 2.738454 1.081049 17 H 4.024776 5.899849 5.605562 4.050675 1.080475 18 H 4.905844 5.503686 3.742328 1.080010 2.738496 19 H 4.861863 4.712277 2.474474 1.080255 4.050443 11 12 13 14 15 11 H 0.000000 12 H 2.510350 0.000000 13 S 3.697587 3.937604 0.000000 14 O 2.406192 3.195205 1.454062 0.000000 15 O 4.802297 5.306484 1.423780 2.629723 0.000000 16 H 3.757550 5.507262 4.660503 4.252081 4.775478 17 H 2.495246 4.704943 4.756545 3.821568 5.280905 18 H 4.957744 5.971781 4.349309 4.619473 4.083896 19 H 5.605111 5.917740 3.981520 4.736243 3.618752 16 17 18 19 16 H 0.000000 17 H 1.802924 0.000000 18 H 2.131729 3.766655 0.000000 19 H 3.765961 5.130875 1.801219 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144758 -1.317050 1.558052 2 6 0 0.284659 0.048819 1.451593 3 6 0 -0.706768 0.841146 0.689043 4 6 0 -1.443483 0.097782 -0.366545 5 6 0 -1.085234 -1.334192 -0.510852 6 6 0 -0.560174 -2.036229 0.550906 7 1 0 0.672105 -1.876813 2.330696 8 1 0 0.895189 0.603958 2.167714 9 6 0 -0.924856 2.134984 0.970270 10 6 0 -2.385038 0.647030 -1.145407 11 1 0 -1.435334 -1.843850 -1.409951 12 1 0 -0.543961 -3.121407 0.558591 13 16 0 1.613906 0.014151 -0.449682 14 8 0 0.737981 -0.823075 -1.253489 15 8 0 2.047427 1.361928 -0.600373 16 1 0 -2.694269 1.680137 -1.069687 17 1 0 -2.909190 0.104254 -1.918766 18 1 0 -1.647964 2.746452 0.450999 19 1 0 -0.385519 2.676292 1.733848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3039615 1.0897265 0.9251852 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9554842726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001768 0.000717 0.003410 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.878463616078E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053357 -0.000002493 -0.000132569 2 6 0.000420818 -0.002723290 0.008200094 3 6 0.000463802 -0.000396168 0.000333356 4 6 -0.000567826 -0.000796460 -0.000407189 5 6 -0.000891571 0.002226882 0.006026626 6 6 0.000125168 -0.000000347 -0.000044069 7 1 0.000056777 -0.000066655 0.000077479 8 1 -0.000108166 0.000229735 -0.000053020 9 6 -0.000400210 0.000137403 -0.000257197 10 6 0.001084101 0.001032882 -0.000109556 11 1 0.000026294 -0.000123768 0.000058917 12 1 -0.000086726 0.000074241 -0.000050965 13 16 -0.000727672 0.002548687 -0.008450919 14 8 0.000516702 -0.002425139 -0.005842342 15 8 0.000004302 0.000107165 0.000249752 16 1 0.000110518 0.000036450 0.000109449 17 1 -0.000009688 0.000117984 0.000129082 18 1 -0.000021744 0.000015135 0.000076665 19 1 -0.000048236 0.000007757 0.000086405 ------------------------------------------------------------------- Cartesian Forces: Max 0.008450919 RMS 0.002052125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007838290 RMS 0.001025884 Search for a local minimum. Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -5.09D-05 DEPred=-6.11D-05 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 2.6806D+00 2.4573D-01 Trust test= 8.33D-01 RLast= 8.19D-02 DXMaxT set to 1.59D+00 ITU= 1 0 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00798 0.01009 0.01091 0.01284 0.01648 Eigenvalues --- 0.02049 0.02166 0.02262 0.02432 0.02479 Eigenvalues --- 0.02780 0.03447 0.03596 0.04323 0.04557 Eigenvalues --- 0.08393 0.11311 0.13914 0.15294 0.15704 Eigenvalues --- 0.15857 0.15964 0.15999 0.16033 0.16075 Eigenvalues --- 0.17665 0.19175 0.21078 0.21180 0.22585 Eigenvalues --- 0.24971 0.34612 0.34859 0.34964 0.35074 Eigenvalues --- 0.35526 0.37183 0.37230 0.37231 0.37482 Eigenvalues --- 0.38858 0.42987 0.43588 0.45667 0.46383 Eigenvalues --- 0.49853 0.52603 0.76419 0.982201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-9.87977679D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.65907 0.19344 0.14749 Iteration 1 RMS(Cart)= 0.00160912 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60241 0.00009 -0.00040 0.00044 0.00004 2.60245 R2 2.69144 0.00028 0.00010 -0.00005 0.00005 2.69149 R3 2.06007 0.00001 0.00007 0.00005 0.00012 2.06019 R4 2.79794 0.00008 0.00017 0.00010 0.00027 2.79821 R5 2.06470 -0.00024 -0.00003 -0.00049 -0.00052 2.06418 R6 4.38439 0.00784 0.00000 0.00000 0.00000 4.38439 R7 2.80903 0.00038 0.00000 0.00056 0.00056 2.80959 R8 2.53580 -0.00050 -0.00031 -0.00116 -0.00147 2.53434 R9 2.80274 0.00005 0.00018 0.00077 0.00095 2.80368 R10 2.53169 0.00168 0.00136 0.00133 0.00269 2.53437 R11 4.77822 0.00188 0.00051 -0.00015 0.00036 4.77858 R12 2.60198 -0.00005 0.00001 -0.00007 -0.00006 2.60192 R13 2.06206 -0.00014 0.00017 -0.00048 -0.00031 2.06175 R14 3.84357 0.00484 0.00000 0.00000 0.00000 3.84357 R15 2.05097 0.00010 -0.00003 0.00024 0.00021 2.05118 R16 2.04092 0.00000 0.00000 0.00000 0.00000 2.04092 R17 2.04139 -0.00002 0.00004 -0.00008 -0.00004 2.04135 R18 2.04289 0.00012 0.00003 0.00017 0.00020 2.04308 R19 2.04180 0.00011 0.00008 0.00010 0.00017 2.04197 R20 2.74778 -0.00047 0.00016 -0.00028 -0.00012 2.74766 R21 2.69055 -0.00014 0.00003 0.00017 0.00020 2.69075 A1 2.09029 0.00020 0.00018 -0.00025 -0.00008 2.09021 A2 2.11171 -0.00018 -0.00042 0.00017 -0.00024 2.11147 A3 2.07298 0.00000 0.00008 0.00035 0.00043 2.07341 A4 2.09734 -0.00012 0.00049 -0.00053 -0.00004 2.09730 A5 2.10602 -0.00002 -0.00048 0.00041 -0.00007 2.10595 A6 2.02621 0.00015 -0.00020 0.00040 0.00021 2.02642 A7 2.01528 -0.00004 -0.00067 0.00072 0.00006 2.01533 A8 2.11398 -0.00003 0.00026 -0.00036 -0.00009 2.11389 A9 2.15370 0.00007 0.00042 -0.00036 0.00006 2.15376 A10 2.01774 0.00017 0.00026 -0.00086 -0.00060 2.01714 A11 2.16053 0.00022 -0.00020 0.00044 0.00024 2.16077 A12 1.57443 0.00027 0.00042 0.00013 0.00055 1.57498 A13 2.10485 -0.00040 -0.00007 0.00041 0.00034 2.10519 A14 2.15522 -0.00092 0.00056 0.00003 0.00059 2.15581 A15 2.10523 0.00001 0.00018 0.00029 0.00048 2.10572 A16 2.04162 -0.00008 -0.00037 0.00004 -0.00032 2.04131 A17 2.11715 0.00012 0.00079 -0.00085 -0.00005 2.11710 A18 1.63870 0.00094 0.00043 -0.00038 0.00005 1.63875 A19 1.67511 -0.00029 -0.00370 0.00320 -0.00050 1.67461 A20 2.06755 0.00001 -0.00053 0.00046 -0.00006 2.06748 A21 2.08574 0.00007 0.00044 -0.00016 0.00029 2.08602 A22 2.11876 -0.00007 0.00022 -0.00055 -0.00033 2.11843 A23 2.15789 0.00000 -0.00035 0.00031 -0.00004 2.15786 A24 2.15333 -0.00003 -0.00040 0.00019 -0.00020 2.15313 A25 1.97189 0.00003 0.00076 -0.00050 0.00027 1.97216 A26 2.15569 0.00006 -0.00032 0.00050 0.00019 2.15588 A27 2.15449 0.00001 -0.00022 0.00018 -0.00003 2.15446 A28 1.97299 -0.00006 0.00051 -0.00067 -0.00015 1.97284 A29 2.30495 -0.00017 -0.00206 -0.00028 -0.00234 2.30261 A30 1.68717 0.00086 -0.00096 0.00144 0.00048 1.68765 A31 2.07469 0.00056 -0.00084 0.00084 0.00001 2.07470 D1 0.45273 -0.00020 0.00026 0.00042 0.00068 0.45341 D2 -3.04817 -0.00013 -0.00039 0.00142 0.00103 -3.04714 D3 -2.82788 -0.00004 -0.00104 0.00273 0.00169 -2.82619 D4 -0.04560 0.00003 -0.00169 0.00373 0.00204 -0.04356 D5 0.00067 0.00002 -0.00018 0.00041 0.00024 0.00092 D6 2.98472 0.00011 0.00085 -0.00138 -0.00053 2.98420 D7 -3.00498 -0.00013 0.00114 -0.00183 -0.00069 -3.00567 D8 -0.02093 -0.00004 0.00216 -0.00362 -0.00146 -0.02239 D9 -0.43596 0.00000 0.00012 -0.00199 -0.00187 -0.43783 D10 2.68361 -0.00015 0.00138 -0.00210 -0.00072 2.68289 D11 3.04913 -0.00003 0.00081 -0.00296 -0.00215 3.04698 D12 -0.11448 -0.00019 0.00206 -0.00307 -0.00100 -0.11548 D13 0.00033 0.00043 -0.00038 0.00249 0.00211 0.00244 D14 3.12970 -0.00022 -0.00136 0.00156 0.00020 3.12990 D15 -0.85347 -0.00108 -0.00036 0.00199 0.00164 -0.85183 D16 -3.11869 0.00059 -0.00167 0.00260 0.00093 -3.11776 D17 0.01068 -0.00006 -0.00265 0.00167 -0.00097 0.00971 D18 2.31070 -0.00092 -0.00164 0.00211 0.00046 2.31116 D19 -3.12458 0.00015 -0.00005 0.00034 0.00029 -3.12429 D20 0.02980 0.00001 -0.00241 -0.00006 -0.00247 0.02733 D21 -0.00680 -0.00002 0.00130 0.00023 0.00153 -0.00526 D22 -3.13561 -0.00016 -0.00105 -0.00017 -0.00122 -3.13683 D23 0.44106 -0.00062 0.00037 -0.00164 -0.00127 0.43979 D24 -2.90701 -0.00036 0.00384 -0.00452 -0.00067 -2.90768 D25 -2.68874 0.00000 0.00132 -0.00075 0.00057 -2.68816 D26 0.24638 0.00026 0.00479 -0.00363 0.00117 0.24755 D27 -0.00533 0.00007 0.00092 -0.00064 0.00028 -0.00505 D28 3.12897 0.00019 0.00111 0.00241 0.00352 3.13248 D29 3.12346 -0.00061 -0.00011 -0.00162 -0.00172 3.12173 D30 -0.02543 -0.00048 0.00008 0.00143 0.00151 -0.02392 D31 -2.04055 0.00038 -0.00014 -0.00136 -0.00150 -2.04205 D32 1.09375 0.00051 0.00005 0.00168 0.00173 1.09548 D33 -0.16659 -0.00048 0.00002 -0.00022 -0.00019 -0.16679 D34 2.13736 -0.00049 0.00046 0.00051 0.00097 2.13834 D35 -0.45515 0.00041 0.00000 -0.00003 -0.00003 -0.45518 D36 2.84710 0.00031 -0.00106 0.00176 0.00069 2.84780 D37 2.90194 0.00016 -0.00350 0.00286 -0.00063 2.90131 D38 -0.07899 0.00006 -0.00456 0.00465 0.00009 -0.07890 D39 1.16690 -0.00010 0.00048 -0.00054 -0.00006 1.16684 D40 -1.81403 -0.00021 -0.00058 0.00125 0.00067 -1.81337 D41 -1.10144 0.00047 -0.00082 0.00172 0.00090 -1.10055 D42 3.05147 0.00023 -0.00117 0.00218 0.00101 3.05248 D43 -1.40359 0.00023 0.00604 0.00177 0.00781 -1.39578 D44 -1.92581 0.00022 0.00635 0.00078 0.00713 -1.91868 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.009382 0.001800 NO RMS Displacement 0.001611 0.001200 NO Predicted change in Energy=-7.181255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.952199 -1.381681 0.422390 2 6 0 -1.686277 -1.810453 0.090482 3 6 0 -0.526849 -0.904085 0.254310 4 6 0 -0.839910 0.548715 0.211270 5 6 0 -2.270141 0.890082 0.013502 6 6 0 -3.260124 0.008422 0.385525 7 1 0 -3.760096 -2.094277 0.589890 8 1 0 -1.457747 -2.876783 0.028314 9 6 0 0.708344 -1.387609 0.452013 10 6 0 0.079401 1.514629 0.354498 11 1 0 -2.500472 1.924537 -0.245720 12 1 0 -4.289706 0.331449 0.502940 13 16 0 -1.785533 -1.170412 -2.137396 14 8 0 -2.188373 0.206408 -1.900333 15 8 0 -0.609569 -1.732432 -2.710711 16 1 0 1.130038 1.319377 0.518610 17 1 0 -0.153447 2.569035 0.314095 18 1 0 1.579396 -0.764587 0.591761 19 1 0 0.935833 -2.443274 0.478936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377159 0.000000 3 C 2.477634 1.480748 0.000000 4 C 2.869279 2.509302 1.486771 0.000000 5 C 2.406927 2.764003 2.513183 1.483645 0.000000 6 C 1.424276 2.423293 2.884558 2.485903 1.376878 7 H 1.090205 2.151904 3.461655 3.956797 3.385054 8 H 2.150352 1.092315 2.192985 3.485575 3.853502 9 C 3.660667 2.458395 1.341113 2.490863 3.775121 10 C 4.193306 3.774055 2.495547 1.341133 2.454931 11 H 3.403161 3.837459 3.485157 2.204357 1.091029 12 H 2.174908 3.396426 3.968306 3.468915 2.151805 13 S 2.821036 2.320118 2.715782 3.060365 3.017755 14 O 2.915561 2.878050 2.938766 2.528714 2.033928 15 O 3.927755 3.002011 3.079667 3.714116 4.129941 16 H 4.895879 4.232111 2.785483 2.137539 3.464194 17 H 4.842819 4.645372 3.493647 2.136234 2.718387 18 H 4.576553 3.465506 2.137662 2.778952 4.229804 19 H 4.030753 2.725219 2.135181 3.489543 4.648243 6 7 8 9 10 6 C 0.000000 7 H 2.170963 0.000000 8 H 3.420610 2.495695 0.000000 9 C 4.207381 4.526073 2.662538 0.000000 10 C 3.663612 5.274595 4.664088 2.971205 0.000000 11 H 2.155699 4.293689 4.920878 4.664080 2.680305 12 H 1.085437 2.484390 4.305579 5.285665 4.528913 13 S 3.151062 3.491492 2.776589 3.601615 4.110591 14 O 2.532389 3.736934 3.709389 4.057757 3.455214 15 O 4.432007 4.577195 3.087265 3.443635 4.518140 16 H 4.583649 5.964187 4.954269 2.740445 1.081154 17 H 4.026572 5.901734 5.607121 4.051758 1.080566 18 H 4.905204 5.502567 3.742069 1.080008 2.738814 19 H 4.860617 4.710187 2.473907 1.080234 4.051414 11 12 13 14 15 11 H 0.000000 12 H 2.509937 0.000000 13 S 3.697064 3.936730 0.000000 14 O 2.405642 3.194833 1.453999 0.000000 15 O 4.798449 5.303825 1.423884 2.628390 0.000000 16 H 3.759125 5.509072 4.664115 4.254625 4.771612 17 H 2.497458 4.706495 4.759934 3.824476 5.278268 18 H 4.957629 5.971226 4.351521 4.620546 4.078555 19 H 5.604560 5.916581 3.983868 4.737341 3.614888 16 17 18 19 16 H 0.000000 17 H 1.802999 0.000000 18 H 2.133116 3.767344 0.000000 19 H 3.767869 5.131954 1.801358 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153098 -1.315020 1.558617 2 6 0 0.286823 0.051382 1.450779 3 6 0 -0.709665 0.838778 0.689443 4 6 0 -1.443592 0.091840 -0.365984 5 6 0 -1.079147 -1.339237 -0.508817 6 6 0 -0.549962 -2.038120 0.552936 7 1 0 0.683308 -1.871453 2.331797 8 1 0 0.896444 0.609518 2.164920 9 6 0 -0.933262 2.130907 0.970492 10 6 0 -2.389700 0.636785 -1.144797 11 1 0 -1.427535 -1.851074 -1.407145 12 1 0 -0.528755 -3.123320 0.560942 13 16 0 1.614727 0.019659 -0.451487 14 8 0 0.741020 -0.821011 -1.253997 15 8 0 2.035040 1.371784 -0.601622 16 1 0 -2.704364 1.668350 -1.068939 17 1 0 -2.913823 0.090451 -1.915795 18 1 0 -1.660259 2.738715 0.452359 19 1 0 -0.396687 2.674183 1.734588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3035547 1.0902254 0.9255291 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9684151423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000262 -0.000505 -0.002317 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877800801157E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040220 0.000050960 -0.000034035 2 6 0.000325885 -0.002538836 0.008183539 3 6 -0.000425933 0.000228867 -0.000052977 4 6 0.000275206 0.000328328 -0.000090423 5 6 -0.000349268 0.002215335 0.005985300 6 6 0.000110837 -0.000076868 -0.000062473 7 1 0.000046108 -0.000014926 0.000024692 8 1 -0.000045602 0.000098745 -0.000018737 9 6 0.000403726 -0.000162126 0.000104505 10 6 -0.000223852 -0.000264317 -0.000110197 11 1 0.000021512 -0.000038335 0.000057622 12 1 -0.000035916 0.000030815 -0.000025632 13 16 -0.000535862 0.002441830 -0.008302150 14 8 0.000362104 -0.002223668 -0.005798501 15 8 0.000032419 0.000011994 0.000075416 16 1 -0.000035392 -0.000027613 0.000005642 17 1 -0.000038528 -0.000027992 0.000012030 18 1 0.000042130 0.000002658 0.000026204 19 1 0.000030206 -0.000034852 0.000020174 ------------------------------------------------------------------- Cartesian Forces: Max 0.008302150 RMS 0.002004719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007851501 RMS 0.001010524 Search for a local minimum. Step number 15 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -6.63D-06 DEPred=-7.18D-06 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 2.6806D+00 4.2703D-02 Trust test= 9.23D-01 RLast= 1.42D-02 DXMaxT set to 1.59D+00 ITU= 1 1 0 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00797 0.01010 0.01097 0.01274 0.01489 Eigenvalues --- 0.02011 0.02165 0.02257 0.02430 0.02442 Eigenvalues --- 0.02843 0.03200 0.03458 0.04121 0.04427 Eigenvalues --- 0.08374 0.11244 0.13881 0.15268 0.15659 Eigenvalues --- 0.15792 0.15954 0.15999 0.16050 0.16084 Eigenvalues --- 0.17621 0.19065 0.20901 0.21198 0.22727 Eigenvalues --- 0.24975 0.34358 0.34626 0.34875 0.35055 Eigenvalues --- 0.35217 0.37191 0.37230 0.37234 0.37457 Eigenvalues --- 0.38867 0.43468 0.43836 0.45753 0.48165 Eigenvalues --- 0.51187 0.73930 0.77940 0.982001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.04774236D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04062 -0.02730 0.00589 -0.01921 Iteration 1 RMS(Cart)= 0.00125242 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60245 0.00006 0.00005 -0.00026 -0.00021 2.60224 R2 2.69149 0.00015 -0.00003 -0.00007 -0.00011 2.69139 R3 2.06019 -0.00002 -0.00002 -0.00001 -0.00003 2.06016 R4 2.79821 0.00006 -0.00003 0.00008 0.00006 2.79826 R5 2.06418 -0.00010 0.00001 -0.00042 -0.00040 2.06377 R6 4.38439 0.00785 0.00000 0.00000 0.00000 4.38439 R7 2.80959 0.00009 -0.00002 0.00017 0.00015 2.80974 R8 2.53434 0.00053 -0.00005 0.00072 0.00067 2.53501 R9 2.80368 -0.00040 -0.00002 0.00021 0.00020 2.80388 R10 2.53437 -0.00044 -0.00005 -0.00042 -0.00048 2.53390 R11 4.77858 0.00178 0.00031 -0.00160 -0.00130 4.77728 R12 2.60192 -0.00003 0.00006 -0.00015 -0.00009 2.60183 R13 2.06175 -0.00005 0.00000 -0.00022 -0.00022 2.06153 R14 3.84357 0.00487 0.00000 0.00000 0.00000 3.84357 R15 2.05118 0.00004 0.00001 0.00016 0.00017 2.05134 R16 2.04092 0.00004 -0.00001 0.00009 0.00008 2.04100 R17 2.04135 0.00004 -0.00002 0.00009 0.00007 2.04142 R18 2.04308 -0.00003 0.00000 -0.00001 -0.00001 2.04307 R19 2.04197 -0.00002 -0.00001 0.00001 0.00001 2.04198 R20 2.74766 -0.00021 0.00011 -0.00020 -0.00009 2.74757 R21 2.69075 -0.00001 0.00010 0.00007 0.00016 2.69092 A1 2.09021 0.00016 -0.00003 0.00010 0.00007 2.09028 A2 2.11147 -0.00012 0.00004 -0.00034 -0.00030 2.11117 A3 2.07341 -0.00002 -0.00001 0.00035 0.00034 2.07375 A4 2.09730 -0.00017 -0.00014 -0.00002 -0.00015 2.09715 A5 2.10595 0.00002 0.00007 -0.00015 -0.00008 2.10587 A6 2.02642 0.00015 0.00004 0.00016 0.00020 2.02662 A7 2.01533 -0.00008 0.00011 0.00008 0.00019 2.01552 A8 2.11389 0.00003 -0.00004 -0.00010 -0.00015 2.11374 A9 2.15376 0.00005 -0.00007 0.00002 -0.00005 2.15371 A10 2.01714 0.00035 -0.00006 -0.00005 -0.00011 2.01703 A11 2.16077 0.00017 0.00005 -0.00004 0.00001 2.16078 A12 1.57498 0.00030 -0.00011 0.00066 0.00055 1.57553 A13 2.10519 -0.00053 0.00001 0.00008 0.00009 2.10528 A14 2.15581 -0.00095 0.00014 -0.00033 -0.00019 2.15562 A15 2.10572 -0.00008 -0.00011 0.00041 0.00030 2.10601 A16 2.04131 0.00000 0.00011 -0.00034 -0.00023 2.04108 A17 2.11710 0.00011 -0.00008 0.00004 -0.00004 2.11706 A18 1.63875 0.00088 0.00001 -0.00066 -0.00065 1.63810 A19 1.67461 -0.00027 0.00022 0.00093 0.00115 1.67576 A20 2.06748 0.00004 0.00006 0.00019 0.00024 2.06773 A21 2.08602 0.00002 -0.00006 0.00016 0.00010 2.08612 A22 2.11843 -0.00005 -0.00002 -0.00033 -0.00035 2.11809 A23 2.15786 0.00002 0.00004 0.00003 0.00007 2.15793 A24 2.15313 0.00002 0.00005 -0.00001 0.00004 2.15317 A25 1.97216 -0.00003 -0.00009 -0.00001 -0.00010 1.97206 A26 2.15588 -0.00002 0.00004 -0.00008 -0.00004 2.15584 A27 2.15446 -0.00003 0.00005 -0.00021 -0.00016 2.15429 A28 1.97284 0.00005 -0.00008 0.00029 0.00020 1.97305 A29 2.30261 -0.00003 -0.00056 -0.00011 -0.00067 2.30195 A30 1.68765 0.00089 0.00002 0.00071 0.00072 1.68837 A31 2.07470 0.00062 0.00006 0.00029 0.00035 2.07505 D1 0.45341 -0.00020 0.00023 -0.00020 0.00003 0.45344 D2 -3.04714 -0.00016 0.00014 -0.00018 -0.00004 -3.04718 D3 -2.82619 -0.00005 0.00021 0.00073 0.00093 -2.82526 D4 -0.04356 -0.00002 0.00012 0.00074 0.00086 -0.04270 D5 0.00092 0.00001 -0.00009 -0.00017 -0.00026 0.00065 D6 2.98420 0.00011 -0.00025 -0.00009 -0.00034 2.98385 D7 -3.00567 -0.00012 -0.00007 -0.00102 -0.00109 -3.00676 D8 -0.02239 -0.00002 -0.00023 -0.00095 -0.00117 -0.02356 D9 -0.43783 0.00000 -0.00013 -0.00085 -0.00098 -0.43881 D10 2.68289 -0.00018 -0.00043 -0.00098 -0.00141 2.68148 D11 3.04698 -0.00002 -0.00006 -0.00080 -0.00086 3.04611 D12 -0.11548 -0.00020 -0.00036 -0.00094 -0.00130 -0.11678 D13 0.00244 0.00038 -0.00011 0.00212 0.00201 0.00445 D14 3.12990 -0.00021 -0.00008 0.00100 0.00092 3.13083 D15 -0.85183 -0.00111 0.00004 0.00113 0.00117 -0.85066 D16 -3.11776 0.00057 0.00020 0.00226 0.00246 -3.11530 D17 0.00971 -0.00003 0.00023 0.00114 0.00137 0.01108 D18 2.31116 -0.00093 0.00035 0.00127 0.00162 2.31278 D19 -3.12429 0.00012 0.00014 0.00059 0.00073 -3.12356 D20 0.02733 0.00009 0.00024 -0.00025 -0.00001 0.02732 D21 -0.00526 -0.00008 -0.00018 0.00044 0.00027 -0.00500 D22 -3.13683 -0.00011 -0.00008 -0.00039 -0.00047 -3.13730 D23 0.43979 -0.00056 0.00026 -0.00260 -0.00233 0.43745 D24 -2.90768 -0.00033 -0.00016 -0.00201 -0.00217 -2.90985 D25 -2.68816 0.00001 0.00023 -0.00151 -0.00128 -2.68945 D26 0.24755 0.00023 -0.00019 -0.00093 -0.00112 0.24643 D27 -0.00505 0.00008 -0.00029 0.00108 0.00079 -0.00426 D28 3.13248 0.00010 0.00018 0.00087 0.00105 3.13354 D29 3.12173 -0.00053 -0.00026 -0.00010 -0.00035 3.12138 D30 -0.02392 -0.00052 0.00022 -0.00030 -0.00009 -0.02400 D31 -2.04205 0.00043 -0.00032 0.00041 0.00009 -2.04196 D32 1.09548 0.00045 0.00015 0.00020 0.00036 1.09584 D33 -0.16679 -0.00047 -0.00009 0.00011 0.00002 -0.16676 D34 2.13834 -0.00053 -0.00003 0.00045 0.00042 2.13875 D35 -0.45518 0.00039 -0.00018 0.00154 0.00136 -0.45382 D36 2.84780 0.00028 -0.00002 0.00142 0.00140 2.84920 D37 2.90131 0.00017 0.00024 0.00098 0.00121 2.90253 D38 -0.07890 0.00006 0.00040 0.00085 0.00125 -0.07764 D39 1.16684 -0.00009 -0.00002 0.00029 0.00027 1.16711 D40 -1.81337 -0.00020 0.00014 0.00017 0.00031 -1.81306 D41 -1.10055 0.00034 -0.00006 0.00119 0.00113 -1.09942 D42 3.05248 0.00012 -0.00002 0.00113 0.00111 3.05359 D43 -1.39578 0.00001 0.00089 0.00272 0.00361 -1.39217 D44 -1.91868 0.00015 0.00099 0.00188 0.00287 -1.91580 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.004704 0.001800 NO RMS Displacement 0.001253 0.001200 NO Predicted change in Energy=-1.296066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951878 -1.382000 0.421515 2 6 0 -1.686015 -1.810543 0.089554 3 6 0 -0.526741 -0.904046 0.254021 4 6 0 -0.839602 0.548861 0.210406 5 6 0 -2.270147 0.890223 0.014132 6 6 0 -3.259920 0.008036 0.385292 7 1 0 -3.759348 -2.094974 0.589366 8 1 0 -1.457566 -2.876648 0.026984 9 6 0 0.708514 -1.387748 0.453314 10 6 0 0.079695 1.514523 0.353053 11 1 0 -2.500620 1.924940 -0.243422 12 1 0 -4.289639 0.331018 0.502455 13 16 0 -1.787426 -1.169786 -2.138022 14 8 0 -2.188877 0.207217 -1.899963 15 8 0 -0.610314 -1.731824 -2.709174 16 1 0 1.130425 1.319152 0.516386 17 1 0 -0.153329 2.568914 0.313144 18 1 0 1.579477 -0.764798 0.594251 19 1 0 0.935882 -2.443456 0.481087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377046 0.000000 3 C 2.477455 1.480778 0.000000 4 C 2.869581 2.509543 1.486850 0.000000 5 C 2.407013 2.764242 2.513247 1.483748 0.000000 6 C 1.424220 2.423194 2.884336 2.486164 1.376831 7 H 1.090190 2.151609 3.461288 3.957068 3.385264 8 H 2.150022 1.092101 2.192975 3.485633 3.853540 9 C 3.660534 2.458627 1.341469 2.491209 3.775507 10 C 4.193443 3.774021 2.495406 1.340880 2.454868 11 H 3.403179 3.837745 3.485227 2.204207 1.090913 12 H 2.174991 3.396413 3.968186 3.469221 2.151631 13 S 2.819966 2.320118 2.716949 3.060593 3.018016 14 O 2.914968 2.877916 2.938920 2.528026 2.033928 15 O 3.925112 2.999368 3.077780 3.711879 4.128749 16 H 4.895959 4.231963 2.785255 2.137283 3.464120 17 H 4.842865 4.645295 3.493477 2.135917 2.718149 18 H 4.576457 3.465796 2.138060 2.779386 4.230277 19 H 4.030498 2.725477 2.135558 3.489925 4.648665 6 7 8 9 10 6 C 0.000000 7 H 2.171112 0.000000 8 H 3.420273 2.495093 0.000000 9 C 4.207292 4.525535 2.662796 0.000000 10 C 3.663819 5.274710 4.663891 2.971304 0.000000 11 H 2.155536 4.293908 4.921009 4.664534 2.679971 12 H 1.085525 2.484793 4.305325 5.285650 4.529247 13 S 3.150018 3.490428 2.776587 3.604475 4.110610 14 O 2.531639 3.736740 3.709200 4.059150 3.454207 15 O 4.429813 4.574785 3.084642 3.443693 4.515763 16 H 4.583813 5.964182 4.953983 2.740309 1.081148 17 H 4.026687 5.901824 5.606877 4.051863 1.080570 18 H 4.905171 5.502041 3.742370 1.080050 2.739130 19 H 4.860427 4.709390 2.474361 1.080272 4.051549 11 12 13 14 15 11 H 0.000000 12 H 2.509484 0.000000 13 S 3.698038 3.935174 0.000000 14 O 2.406634 3.193766 1.453951 0.000000 15 O 4.798449 5.301632 1.423971 2.628034 0.000000 16 H 3.758826 5.509418 4.664177 4.253576 4.768948 17 H 2.496846 4.706705 4.759870 3.823468 5.276324 18 H 4.958183 5.971245 4.354925 4.622381 4.079576 19 H 5.605117 5.916437 3.987277 4.739155 3.615925 16 17 18 19 16 H 0.000000 17 H 1.803118 0.000000 18 H 2.133204 3.767662 0.000000 19 H 3.767800 5.132099 1.801364 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158709 -1.311863 1.559824 2 6 0 0.287518 0.054758 1.450234 3 6 0 -0.712398 0.837519 0.688554 4 6 0 -1.443576 0.087038 -0.366378 5 6 0 -1.075143 -1.343378 -0.506653 6 6 0 -0.542397 -2.038731 0.555575 7 1 0 0.690859 -1.865077 2.333960 8 1 0 0.895496 0.615741 2.163217 9 6 0 -0.941604 2.129090 0.969350 10 6 0 -2.391159 0.627906 -1.145805 11 1 0 -1.423262 -1.857863 -1.403430 12 1 0 -0.517106 -3.123923 0.564687 13 16 0 1.615149 0.023294 -0.452226 14 8 0 0.742992 -0.820221 -1.253349 15 8 0 2.028708 1.377550 -0.602736 16 1 0 -2.708816 1.658659 -1.071472 17 1 0 -2.913810 0.078644 -1.915727 18 1 0 -1.671665 2.733547 0.451517 19 1 0 -0.407382 2.674909 1.733337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3034679 1.0904144 0.9257453 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9808985220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000598 -0.000105 -0.001672 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877632565027E-02 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059415 0.000047855 0.000059156 2 6 0.000424995 -0.002432661 0.008165316 3 6 -0.000002516 0.000078275 -0.000040471 4 6 0.000003475 0.000005485 0.000004770 5 6 -0.000236081 0.002142675 0.005958031 6 6 0.000023456 -0.000020923 -0.000018742 7 1 -0.000000714 0.000001325 -0.000003465 8 1 0.000008565 -0.000005252 -0.000027988 9 6 0.000002605 -0.000006777 0.000083393 10 6 -0.000036492 -0.000048630 -0.000073334 11 1 0.000002183 0.000007691 0.000008086 12 1 -0.000007380 0.000003255 -0.000001041 13 16 -0.000389848 0.002379253 -0.008257164 14 8 0.000292101 -0.002135330 -0.005853333 15 8 0.000006185 0.000004154 0.000013294 16 1 -0.000016339 -0.000010635 -0.000005481 17 1 -0.000010858 -0.000008589 -0.000002978 18 1 -0.000004640 -0.000002099 -0.000003664 19 1 0.000000719 0.000000927 -0.000004384 ------------------------------------------------------------------- Cartesian Forces: Max 0.008257164 RMS 0.001990558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007877843 RMS 0.001012634 Search for a local minimum. Step number 16 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.68D-06 DEPred=-1.30D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.95D-03 DXNew= 2.6806D+00 2.6863D-02 Trust test= 1.30D+00 RLast= 8.95D-03 DXMaxT set to 1.59D+00 ITU= 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00788 0.00942 0.01013 0.01140 0.01281 Eigenvalues --- 0.02005 0.02168 0.02228 0.02438 0.02454 Eigenvalues --- 0.02854 0.03185 0.03624 0.04002 0.04451 Eigenvalues --- 0.08640 0.11245 0.13951 0.15308 0.15660 Eigenvalues --- 0.15841 0.15973 0.16000 0.16051 0.16058 Eigenvalues --- 0.17900 0.19282 0.20924 0.21245 0.22706 Eigenvalues --- 0.24979 0.34616 0.34856 0.34933 0.35050 Eigenvalues --- 0.35686 0.37191 0.37230 0.37236 0.37908 Eigenvalues --- 0.38794 0.43386 0.44063 0.45729 0.48323 Eigenvalues --- 0.51063 0.75726 0.77897 0.982511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.25543991D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32270 -0.20800 -0.04823 -0.03242 -0.03406 Iteration 1 RMS(Cart)= 0.00159051 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60224 0.00020 0.00003 0.00015 0.00017 2.60241 R2 2.69139 0.00014 -0.00006 0.00000 -0.00006 2.69133 R3 2.06016 0.00000 -0.00002 -0.00001 -0.00002 2.06014 R4 2.79826 0.00003 0.00000 0.00006 0.00006 2.79833 R5 2.06377 0.00001 -0.00017 0.00001 -0.00016 2.06361 R6 4.38439 0.00788 0.00000 0.00000 0.00000 4.38439 R7 2.80974 0.00002 0.00010 -0.00007 0.00003 2.80977 R8 2.53501 0.00001 0.00011 -0.00002 0.00009 2.53510 R9 2.80388 -0.00042 0.00012 -0.00003 0.00009 2.80397 R10 2.53390 -0.00010 -0.00015 0.00007 -0.00009 2.53381 R11 4.77728 0.00176 -0.00035 -0.00104 -0.00140 4.77588 R12 2.60183 0.00002 -0.00001 -0.00001 -0.00002 2.60181 R13 2.06153 0.00000 -0.00013 0.00002 -0.00011 2.06142 R14 3.84357 0.00491 0.00000 0.00000 0.00000 3.84357 R15 2.05134 0.00001 0.00008 0.00004 0.00012 2.05146 R16 2.04100 -0.00001 0.00002 -0.00002 0.00000 2.04100 R17 2.04142 0.00000 0.00001 0.00000 0.00000 2.04142 R18 2.04307 -0.00001 0.00001 -0.00003 -0.00002 2.04305 R19 2.04198 -0.00001 0.00000 0.00000 0.00001 2.04199 R20 2.74757 -0.00010 -0.00003 -0.00008 -0.00010 2.74746 R21 2.69092 0.00000 0.00011 -0.00003 0.00007 2.69099 A1 2.09028 0.00011 -0.00003 0.00001 -0.00002 2.09026 A2 2.11117 -0.00006 -0.00003 -0.00005 -0.00008 2.11109 A3 2.07375 -0.00004 0.00013 0.00000 0.00013 2.07388 A4 2.09715 -0.00017 -0.00019 -0.00029 -0.00049 2.09666 A5 2.10587 0.00005 0.00008 0.00014 0.00022 2.10608 A6 2.02662 0.00012 0.00014 0.00010 0.00024 2.02686 A7 2.01552 -0.00007 0.00023 0.00007 0.00030 2.01582 A8 2.11374 0.00002 -0.00012 -0.00008 -0.00020 2.11354 A9 2.15371 0.00004 -0.00011 -0.00001 -0.00012 2.15359 A10 2.01703 0.00035 -0.00017 0.00005 -0.00012 2.01691 A11 2.16078 0.00019 0.00008 -0.00010 -0.00001 2.16077 A12 1.57553 0.00029 0.00011 0.00034 0.00046 1.57599 A13 2.10528 -0.00055 0.00008 0.00005 0.00013 2.10540 A14 2.15562 -0.00099 -0.00005 -0.00056 -0.00061 2.15501 A15 2.10601 -0.00007 0.00007 0.00004 0.00011 2.10612 A16 2.04108 0.00003 0.00001 -0.00002 -0.00002 2.04106 A17 2.11706 0.00008 -0.00019 0.00010 -0.00009 2.11697 A18 1.63810 0.00093 -0.00028 -0.00002 -0.00030 1.63780 A19 1.67576 -0.00028 0.00107 -0.00010 0.00097 1.67673 A20 2.06773 0.00003 0.00019 0.00007 0.00025 2.06798 A21 2.08612 0.00000 -0.00004 -0.00001 -0.00005 2.08607 A22 2.11809 -0.00002 -0.00019 -0.00006 -0.00025 2.11783 A23 2.15793 0.00000 0.00010 -0.00004 0.00006 2.15798 A24 2.15317 0.00000 0.00008 -0.00002 0.00006 2.15323 A25 1.97206 0.00000 -0.00018 0.00006 -0.00012 1.97194 A26 2.15584 -0.00001 0.00008 -0.00008 0.00000 2.15584 A27 2.15429 -0.00001 0.00000 -0.00006 -0.00006 2.15423 A28 1.97305 0.00002 -0.00007 0.00014 0.00006 1.97311 A29 2.30195 -0.00001 -0.00029 0.00009 -0.00020 2.30174 A30 1.68837 0.00086 0.00046 0.00010 0.00056 1.68893 A31 2.07505 0.00062 0.00029 0.00033 0.00062 2.07567 D1 0.45344 -0.00018 0.00012 0.00038 0.00050 0.45394 D2 -3.04718 -0.00016 0.00022 0.00022 0.00044 -3.04674 D3 -2.82526 -0.00006 0.00074 0.00005 0.00079 -2.82448 D4 -0.04270 -0.00004 0.00083 -0.00011 0.00072 -0.04198 D5 0.00065 0.00001 -0.00006 -0.00002 -0.00009 0.00057 D6 2.98385 0.00011 -0.00041 -0.00007 -0.00048 2.98338 D7 -3.00676 -0.00010 -0.00065 0.00030 -0.00035 -3.00712 D8 -0.02356 -0.00001 -0.00100 0.00026 -0.00074 -0.02431 D9 -0.43881 -0.00002 -0.00058 -0.00106 -0.00164 -0.44045 D10 2.68148 -0.00019 -0.00094 -0.00177 -0.00272 2.67877 D11 3.04611 -0.00003 -0.00066 -0.00092 -0.00158 3.04453 D12 -0.11678 -0.00021 -0.00103 -0.00163 -0.00266 -0.11944 D13 0.00445 0.00036 0.00088 0.00132 0.00220 0.00665 D14 3.13083 -0.00020 0.00053 0.00127 0.00180 3.13263 D15 -0.85066 -0.00115 0.00062 0.00076 0.00139 -0.84927 D16 -3.11530 0.00054 0.00126 0.00205 0.00331 -3.11199 D17 0.01108 -0.00002 0.00091 0.00200 0.00291 0.01399 D18 2.31278 -0.00097 0.00100 0.00149 0.00249 2.31527 D19 -3.12356 0.00009 0.00033 0.00036 0.00069 -3.12287 D20 0.02732 0.00010 0.00028 0.00039 0.00067 0.02800 D21 -0.00500 -0.00010 -0.00007 -0.00040 -0.00047 -0.00547 D22 -3.13730 -0.00009 -0.00012 -0.00037 -0.00049 -3.13779 D23 0.43745 -0.00051 -0.00084 -0.00098 -0.00182 0.43563 D24 -2.90985 -0.00030 -0.00152 -0.00035 -0.00186 -2.91172 D25 -2.68945 0.00003 -0.00050 -0.00094 -0.00144 -2.69089 D26 0.24643 0.00023 -0.00118 -0.00030 -0.00148 0.24495 D27 -0.00426 0.00007 0.00000 0.00047 0.00047 -0.00379 D28 3.13354 0.00007 0.00056 -0.00009 0.00047 3.13401 D29 3.12138 -0.00051 -0.00037 0.00042 0.00005 3.12143 D30 -0.02400 -0.00052 0.00019 -0.00014 0.00005 -0.02395 D31 -2.04196 0.00045 -0.00022 0.00063 0.00040 -2.04156 D32 1.09584 0.00045 0.00034 0.00007 0.00041 1.09624 D33 -0.16676 -0.00051 -0.00005 -0.00070 -0.00075 -0.16752 D34 2.13875 -0.00059 0.00013 -0.00086 -0.00073 2.13802 D35 -0.45382 0.00036 0.00037 0.00030 0.00067 -0.45315 D36 2.84920 0.00026 0.00070 0.00034 0.00105 2.85025 D37 2.90253 0.00015 0.00105 -0.00035 0.00070 2.90323 D38 -0.07764 0.00005 0.00139 -0.00031 0.00108 -0.07657 D39 1.16711 -0.00011 -0.00001 -0.00024 -0.00025 1.16687 D40 -1.81306 -0.00021 0.00033 -0.00020 0.00013 -1.81293 D41 -1.09942 0.00026 0.00058 -0.00020 0.00038 -1.09904 D42 3.05359 0.00007 0.00066 -0.00028 0.00038 3.05397 D43 -1.39217 -0.00007 0.00120 0.00049 0.00169 -1.39047 D44 -1.91580 0.00010 0.00088 0.00043 0.00131 -1.91449 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006943 0.001800 NO RMS Displacement 0.001591 0.001200 NO Predicted change in Energy=-5.047491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951591 -1.382439 0.421061 2 6 0 -1.685763 -1.810802 0.088362 3 6 0 -0.526766 -0.904072 0.253792 4 6 0 -0.839395 0.548886 0.209695 5 6 0 -2.270189 0.890259 0.014915 6 6 0 -3.259632 0.007590 0.385768 7 1 0 -3.758865 -2.095592 0.589025 8 1 0 -1.457225 -2.876731 0.024626 9 6 0 0.708133 -1.387788 0.455568 10 6 0 0.080180 1.514403 0.351114 11 1 0 -2.500993 1.925194 -0.241212 12 1 0 -4.289441 0.330445 0.503060 13 16 0 -1.788301 -1.168971 -2.138852 14 8 0 -2.189411 0.207833 -1.899408 15 8 0 -0.610779 -1.730491 -2.709766 16 1 0 1.131055 1.318902 0.513281 17 1 0 -0.152797 2.568810 0.311272 18 1 0 1.578900 -0.764887 0.597925 19 1 0 0.935451 -2.443487 0.484156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377137 0.000000 3 C 2.477214 1.480811 0.000000 4 C 2.869855 2.509819 1.486866 0.000000 5 C 2.407160 2.764540 2.513207 1.483795 0.000000 6 C 1.424189 2.423234 2.883938 2.486273 1.376820 7 H 1.090179 2.151632 3.461006 3.957331 3.385419 8 H 2.150162 1.092015 2.193093 3.485803 3.853728 9 C 3.659891 2.458560 1.341518 2.491185 3.775457 10 C 4.193831 3.774199 2.495371 1.340835 2.454958 11 H 3.403246 3.838084 3.485305 2.204190 1.090855 12 H 2.174980 3.396477 3.967857 3.469380 2.151524 13 S 2.819923 2.320118 2.717791 3.060578 3.018503 14 O 2.914525 2.877460 2.938875 2.527287 2.033928 15 O 3.924617 2.998593 3.077776 3.710941 4.128663 16 H 4.896300 4.232029 2.785197 2.137232 3.464184 17 H 4.843312 4.645501 3.493432 2.135843 2.718218 18 H 4.575806 3.465778 2.138137 2.779366 4.230236 19 H 4.029752 2.725381 2.135637 3.489943 4.648674 6 7 8 9 10 6 C 0.000000 7 H 2.171156 0.000000 8 H 3.420292 2.495250 0.000000 9 C 4.206555 4.524695 2.662975 0.000000 10 C 3.664154 5.275123 4.663932 2.971186 0.000000 11 H 2.155422 4.293979 4.921241 4.664745 2.679935 12 H 1.085588 2.484866 4.305383 5.284915 4.529727 13 S 3.150051 3.490425 2.776093 3.607087 4.109945 14 O 2.531304 3.736475 3.708441 4.060502 3.452972 15 O 4.429411 4.574469 3.083381 3.446203 4.513951 16 H 4.584096 5.964548 4.953920 2.740140 1.081137 17 H 4.027136 5.902332 5.606926 4.051751 1.080574 18 H 4.904398 5.501145 3.742541 1.080050 2.739022 19 H 4.859648 4.708358 2.474625 1.080273 4.051429 11 12 13 14 15 11 H 0.000000 12 H 2.509126 0.000000 13 S 3.699031 3.934927 0.000000 14 O 2.407494 3.193276 1.453895 0.000000 15 O 4.799032 5.301157 1.424010 2.627900 0.000000 16 H 3.758806 5.509894 4.663257 4.252180 4.766637 17 H 2.496699 4.707322 4.759095 3.822187 5.274506 18 H 4.958450 5.970443 4.357898 4.624178 4.082635 19 H 5.605415 5.915620 3.990412 4.740847 3.619438 16 17 18 19 16 H 0.000000 17 H 1.803151 0.000000 18 H 2.133052 3.767556 0.000000 19 H 3.767583 5.131987 1.801296 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161098 -1.310510 1.560452 2 6 0 0.287543 0.056355 1.450018 3 6 0 -0.714400 0.836384 0.688134 4 6 0 -1.443177 0.084390 -0.367402 5 6 0 -1.072710 -1.345697 -0.506162 6 6 0 -0.538642 -2.039187 0.556606 7 1 0 0.693968 -1.862200 2.335164 8 1 0 0.894709 0.618946 2.162293 9 6 0 -0.948230 2.126901 0.970200 10 6 0 -2.390561 0.623542 -1.148181 11 1 0 -1.420376 -1.861670 -1.402189 12 1 0 -0.511063 -3.124382 0.566165 13 16 0 1.615667 0.025821 -0.452112 14 8 0 0.744686 -0.819494 -1.252515 15 8 0 2.025844 1.381104 -0.603007 16 1 0 -2.709519 1.653958 -1.074930 17 1 0 -2.911722 0.073038 -1.918232 18 1 0 -1.680273 2.729360 0.452838 19 1 0 -0.416165 2.673865 1.734874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3032817 1.0902572 0.9258861 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9804923733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000174 0.000192 -0.000989 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877564420171E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019280 -0.000004289 0.000042367 2 6 0.000340666 -0.002311652 0.008155559 3 6 0.000085419 0.000021583 -0.000002372 4 6 -0.000087954 -0.000061663 0.000048232 5 6 -0.000169257 0.002084306 0.005966110 6 6 -0.000028821 -0.000000459 -0.000020865 7 1 -0.000012053 0.000005685 -0.000019523 8 1 0.000019510 -0.000031187 -0.000006562 9 6 -0.000041337 0.000008080 0.000048482 10 6 -0.000016620 -0.000005129 -0.000073128 11 1 0.000000857 0.000024982 -0.000029094 12 1 0.000012795 -0.000009243 0.000023859 13 16 -0.000324614 0.002341513 -0.008201661 14 8 0.000246268 -0.002061405 -0.005898270 15 8 -0.000011195 0.000004808 0.000000631 16 1 -0.000007732 -0.000007649 -0.000009477 17 1 -0.000003575 -0.000005809 -0.000007333 18 1 -0.000011931 0.000003498 -0.000008160 19 1 -0.000009707 0.000004031 -0.000008793 ------------------------------------------------------------------- Cartesian Forces: Max 0.008201661 RMS 0.001982092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007859673 RMS 0.001011317 Search for a local minimum. Step number 17 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -6.81D-07 DEPred=-5.05D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 9.24D-03 DXMaxT set to 1.59D+00 ITU= 0 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00518 0.00810 0.01011 0.01119 0.01292 Eigenvalues --- 0.01983 0.02164 0.02229 0.02439 0.02508 Eigenvalues --- 0.02872 0.03204 0.03772 0.03953 0.04590 Eigenvalues --- 0.08511 0.11232 0.14071 0.15339 0.15730 Eigenvalues --- 0.15905 0.15999 0.16003 0.16050 0.16100 Eigenvalues --- 0.17716 0.19752 0.21208 0.22326 0.22708 Eigenvalues --- 0.25007 0.34629 0.34864 0.35043 0.35138 Eigenvalues --- 0.36221 0.37191 0.37230 0.37234 0.37905 Eigenvalues --- 0.38869 0.43681 0.43998 0.46430 0.48982 Eigenvalues --- 0.51134 0.75756 0.78612 0.983251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.21250020D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77486 -0.83993 0.05247 0.01759 -0.00499 Iteration 1 RMS(Cart)= 0.00208482 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60241 0.00011 0.00015 -0.00015 0.00000 2.60241 R2 2.69133 0.00014 -0.00004 -0.00001 -0.00005 2.69128 R3 2.06014 0.00000 -0.00001 0.00000 -0.00002 2.06012 R4 2.79833 0.00001 0.00004 0.00001 0.00006 2.79838 R5 2.06361 0.00003 -0.00010 0.00000 -0.00009 2.06352 R6 4.38439 0.00786 0.00000 0.00000 0.00000 4.38439 R7 2.80977 0.00002 0.00001 -0.00001 0.00000 2.80977 R8 2.53510 -0.00006 0.00005 0.00000 0.00005 2.53515 R9 2.80397 -0.00044 0.00005 -0.00009 -0.00004 2.80392 R10 2.53381 -0.00004 -0.00007 0.00005 -0.00002 2.53379 R11 4.77588 0.00176 -0.00106 -0.00080 -0.00187 4.77401 R12 2.60181 0.00004 -0.00002 0.00001 -0.00001 2.60180 R13 2.06142 0.00003 -0.00007 0.00005 -0.00002 2.06140 R14 3.84357 0.00491 0.00000 0.00000 0.00000 3.84357 R15 2.05146 -0.00001 0.00008 -0.00001 0.00007 2.05153 R16 2.04100 -0.00001 0.00000 0.00000 -0.00001 2.04099 R17 2.04142 -0.00001 0.00000 0.00000 0.00000 2.04142 R18 2.04305 -0.00001 -0.00002 -0.00001 -0.00003 2.04303 R19 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R20 2.74746 -0.00005 -0.00009 -0.00002 -0.00011 2.74735 R21 2.69099 -0.00001 0.00003 -0.00002 0.00001 2.69100 A1 2.09026 0.00011 -0.00001 0.00002 0.00000 2.09027 A2 2.11109 -0.00005 -0.00004 -0.00003 -0.00007 2.11102 A3 2.07388 -0.00005 0.00008 0.00000 0.00008 2.07395 A4 2.09666 -0.00013 -0.00036 -0.00004 -0.00040 2.09627 A5 2.10608 0.00003 0.00017 -0.00003 0.00015 2.10623 A6 2.02686 0.00009 0.00017 -0.00004 0.00013 2.02699 A7 2.01582 -0.00010 0.00021 -0.00008 0.00013 2.01595 A8 2.11354 0.00003 -0.00014 -0.00002 -0.00016 2.11338 A9 2.15359 0.00006 -0.00009 0.00010 0.00002 2.15361 A10 2.01691 0.00035 -0.00008 0.00006 -0.00001 2.01690 A11 2.16077 0.00020 -0.00002 -0.00009 -0.00011 2.16065 A12 1.57599 0.00031 0.00032 0.00044 0.00076 1.57675 A13 2.10540 -0.00056 0.00009 0.00003 0.00013 2.10553 A14 2.15501 -0.00101 -0.00050 -0.00084 -0.00133 2.15368 A15 2.10612 -0.00007 0.00007 0.00011 0.00019 2.10631 A16 2.04106 0.00003 -0.00001 -0.00009 -0.00010 2.04096 A17 2.11697 0.00007 -0.00007 0.00008 0.00001 2.11698 A18 1.63780 0.00095 -0.00020 -0.00011 -0.00031 1.63749 A19 1.67673 -0.00031 0.00072 -0.00007 0.00066 1.67739 A20 2.06798 0.00001 0.00018 -0.00002 0.00017 2.06815 A21 2.08607 0.00000 -0.00005 0.00000 -0.00005 2.08602 A22 2.11783 0.00000 -0.00017 0.00004 -0.00013 2.11770 A23 2.15798 -0.00001 0.00004 -0.00005 -0.00001 2.15797 A24 2.15323 -0.00001 0.00004 -0.00007 -0.00002 2.15321 A25 1.97194 0.00001 -0.00009 0.00012 0.00003 1.97198 A26 2.15584 -0.00001 0.00000 -0.00006 -0.00006 2.15577 A27 2.15423 0.00000 -0.00004 -0.00005 -0.00010 2.15414 A28 1.97311 0.00001 0.00004 0.00012 0.00016 1.97327 A29 2.30174 0.00000 0.00003 0.00004 0.00008 2.30182 A30 1.68893 0.00082 0.00040 -0.00010 0.00030 1.68923 A31 2.07567 0.00058 0.00047 0.00019 0.00065 2.07632 D1 0.45394 -0.00017 0.00034 0.00007 0.00041 0.45435 D2 -3.04674 -0.00016 0.00032 -0.00029 0.00004 -3.04671 D3 -2.82448 -0.00006 0.00053 0.00001 0.00053 -2.82394 D4 -0.04198 -0.00005 0.00051 -0.00035 0.00016 -0.04181 D5 0.00057 0.00002 -0.00003 0.00029 0.00026 0.00082 D6 2.98338 0.00012 -0.00032 0.00049 0.00017 2.98355 D7 -3.00712 -0.00009 -0.00021 0.00035 0.00014 -3.00698 D8 -0.02431 0.00001 -0.00050 0.00056 0.00006 -0.02425 D9 -0.44045 -0.00002 -0.00117 -0.00093 -0.00211 -0.44255 D10 2.67877 -0.00019 -0.00197 -0.00091 -0.00288 2.67589 D11 3.04453 -0.00002 -0.00116 -0.00059 -0.00176 3.04277 D12 -0.11944 -0.00019 -0.00196 -0.00057 -0.00253 -0.12197 D13 0.00665 0.00035 0.00159 0.00136 0.00294 0.00959 D14 3.13263 -0.00020 0.00138 0.00162 0.00300 3.13563 D15 -0.84927 -0.00117 0.00099 0.00083 0.00182 -0.84745 D16 -3.11199 0.00053 0.00240 0.00134 0.00374 -3.10826 D17 0.01399 -0.00003 0.00219 0.00160 0.00379 0.01778 D18 2.31527 -0.00099 0.00180 0.00081 0.00262 2.31789 D19 -3.12287 0.00009 0.00046 0.00008 0.00055 -3.12232 D20 0.02800 0.00010 0.00055 -0.00004 0.00051 0.02851 D21 -0.00547 -0.00010 -0.00039 0.00010 -0.00029 -0.00575 D22 -3.13779 -0.00009 -0.00031 -0.00002 -0.00032 -3.13811 D23 0.43563 -0.00050 -0.00130 -0.00108 -0.00239 0.43324 D24 -2.91172 -0.00029 -0.00135 -0.00051 -0.00186 -2.91358 D25 -2.69089 0.00002 -0.00110 -0.00134 -0.00244 -2.69333 D26 0.24495 0.00023 -0.00115 -0.00076 -0.00191 0.24304 D27 -0.00379 0.00007 0.00034 0.00009 0.00042 -0.00337 D28 3.13401 0.00006 0.00022 0.00007 0.00029 3.13430 D29 3.12143 -0.00050 0.00012 0.00036 0.00048 3.12191 D30 -0.02395 -0.00051 0.00000 0.00035 0.00035 -0.02360 D31 -2.04156 0.00045 0.00037 0.00039 0.00076 -2.04080 D32 1.09624 0.00044 0.00025 0.00037 0.00063 1.09687 D33 -0.16752 -0.00052 -0.00057 -0.00085 -0.00142 -0.16893 D34 2.13802 -0.00059 -0.00060 -0.00109 -0.00169 2.13633 D35 -0.45315 0.00035 0.00046 0.00022 0.00068 -0.45247 D36 2.85025 0.00025 0.00074 0.00002 0.00076 2.85100 D37 2.90323 0.00014 0.00050 -0.00036 0.00014 2.90337 D38 -0.07657 0.00004 0.00078 -0.00056 0.00022 -0.07634 D39 1.16687 -0.00010 -0.00022 -0.00022 -0.00044 1.16643 D40 -1.81293 -0.00020 0.00007 -0.00043 -0.00036 -1.81329 D41 -1.09904 0.00023 0.00024 -0.00053 -0.00029 -1.09933 D42 3.05397 0.00005 0.00025 -0.00059 -0.00034 3.05363 D43 -1.39047 -0.00010 0.00076 0.00058 0.00134 -1.38914 D44 -1.91449 0.00009 0.00049 0.00067 0.00116 -1.91333 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.008703 0.001800 NO RMS Displacement 0.002085 0.001200 NO Predicted change in Energy=-3.692003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951377 -1.383026 0.420429 2 6 0 -1.685589 -1.811026 0.087104 3 6 0 -0.526855 -0.904170 0.253954 4 6 0 -0.839322 0.548803 0.209129 5 6 0 -2.270333 0.890215 0.016192 6 6 0 -3.259456 0.007003 0.386579 7 1 0 -3.758526 -2.096422 0.587904 8 1 0 -1.456904 -2.876802 0.022196 9 6 0 0.707598 -1.387967 0.458429 10 6 0 0.080719 1.514179 0.348346 11 1 0 -2.501406 1.925390 -0.238679 12 1 0 -4.289284 0.329683 0.504523 13 16 0 -1.788508 -1.167617 -2.139637 14 8 0 -2.190068 0.208692 -1.898475 15 8 0 -0.610610 -1.728143 -2.710763 16 1 0 1.131823 1.318463 0.508675 17 1 0 -0.152176 2.568594 0.308246 18 1 0 1.578125 -0.765107 0.602401 19 1 0 0.934718 -2.443683 0.487825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377138 0.000000 3 C 2.476958 1.480841 0.000000 4 C 2.870084 2.509950 1.486868 0.000000 5 C 2.407250 2.764716 2.513179 1.483772 0.000000 6 C 1.424162 2.423215 2.883563 2.486380 1.376813 7 H 1.090171 2.151586 3.460735 3.957580 3.385495 8 H 2.150210 1.091965 2.193166 3.485845 3.853845 9 C 3.659176 2.458497 1.341545 2.491222 3.775416 10 C 4.194353 3.774266 2.495290 1.340824 2.455017 11 H 3.403309 3.838293 3.485391 2.204098 1.090844 12 H 2.174958 3.396484 3.967500 3.469512 2.151471 13 S 2.820036 2.320118 2.718539 3.060026 3.019011 14 O 2.913841 2.876853 2.938995 2.526299 2.033928 15 O 3.924622 2.998418 3.078229 3.709793 4.128773 16 H 4.896769 4.231930 2.784994 2.137175 3.464189 17 H 4.843905 4.645571 3.493340 2.135779 2.718243 18 H 4.575076 3.465733 2.138152 2.779401 4.230173 19 H 4.028805 2.725223 2.135648 3.489966 4.648620 6 7 8 9 10 6 C 0.000000 7 H 2.171175 0.000000 8 H 3.420277 2.495292 0.000000 9 C 4.205784 4.523819 2.663081 0.000000 10 C 3.664671 5.275759 4.663837 2.971119 0.000000 11 H 2.155411 4.294015 4.921390 4.664976 2.679751 12 H 1.085624 2.484883 4.305411 5.284059 4.530381 13 S 3.150427 3.490435 2.775752 3.609577 4.108053 14 O 2.530957 3.735732 3.707665 4.062116 3.450938 15 O 4.429520 4.574518 3.082969 3.449228 4.510958 16 H 4.584557 5.965168 4.953627 2.739937 1.081124 17 H 4.027788 5.903080 5.606824 4.051684 1.080574 18 H 4.903562 5.500223 3.742632 1.080046 2.738962 19 H 4.858725 4.707138 2.474724 1.080271 4.051351 11 12 13 14 15 11 H 0.000000 12 H 2.509012 0.000000 13 S 3.699805 3.935400 0.000000 14 O 2.408091 3.193078 1.453835 0.000000 15 O 4.799439 5.301448 1.424015 2.627895 0.000000 16 H 3.758623 5.510545 4.660739 4.249814 4.762633 17 H 2.496341 4.708176 4.756994 3.819916 5.271293 18 H 4.958705 5.969475 4.360620 4.626223 4.085958 19 H 5.605672 5.914562 3.993477 4.742764 3.623673 16 17 18 19 16 H 0.000000 17 H 1.803234 0.000000 18 H 2.132893 3.767496 0.000000 19 H 3.767364 5.131911 1.801310 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162839 -1.309963 1.560655 2 6 0 0.287297 0.057065 1.449966 3 6 0 -0.716384 0.835077 0.688249 4 6 0 -1.442452 0.082301 -0.368601 5 6 0 -1.070749 -1.347558 -0.506154 6 6 0 -0.535843 -2.039833 0.556976 7 1 0 0.696453 -1.860653 2.335554 8 1 0 0.893619 0.620775 2.161999 9 6 0 -0.954533 2.124401 0.972276 10 6 0 -2.388480 0.620750 -1.151488 11 1 0 -1.417748 -1.864412 -1.401918 12 1 0 -0.506787 -3.125023 0.566875 13 16 0 1.615966 0.028320 -0.451812 14 8 0 0.746273 -0.818791 -1.251608 15 8 0 2.023405 1.384401 -0.602988 16 1 0 -2.707833 1.651109 -1.079354 17 1 0 -2.907854 0.069628 -1.922302 18 1 0 -1.688278 2.725303 0.455523 19 1 0 -0.424616 2.671830 1.738106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3028623 1.0902141 0.9261728 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9822169030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000296 -0.000825 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877505436421E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018855 -0.000032075 0.000038377 2 6 0.000347903 -0.002271355 0.008150315 3 6 0.000131591 -0.000024597 0.000008976 4 6 -0.000096656 -0.000094073 0.000093417 5 6 -0.000149672 0.002048942 0.005945697 6 6 -0.000064588 0.000032745 -0.000007933 7 1 -0.000023704 0.000008704 -0.000024753 8 1 0.000026003 -0.000047377 0.000000244 9 6 -0.000074628 0.000024684 0.000020292 10 6 -0.000019593 0.000012353 -0.000076704 11 1 -0.000008132 0.000025905 -0.000036424 12 1 0.000023719 -0.000014694 0.000031644 13 16 -0.000303653 0.002313277 -0.008146416 14 8 0.000220996 -0.001999968 -0.005960696 15 8 -0.000015413 0.000008540 -0.000003061 16 1 0.000001226 0.000001037 -0.000006092 17 1 0.000007340 -0.000001868 -0.000008385 18 1 -0.000012108 0.000002359 -0.000008782 19 1 -0.000009486 0.000007461 -0.000009718 ------------------------------------------------------------------- Cartesian Forces: Max 0.008150315 RMS 0.001976799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007840353 RMS 0.001010205 Search for a local minimum. Step number 18 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -5.90D-07 DEPred=-3.69D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.08D-02 DXMaxT set to 1.59D+00 ITU= 0 0 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00291 0.00804 0.01011 0.01119 0.01291 Eigenvalues --- 0.01946 0.02112 0.02215 0.02437 0.02527 Eigenvalues --- 0.02869 0.03242 0.03601 0.03890 0.04517 Eigenvalues --- 0.08415 0.11146 0.13949 0.15316 0.15718 Eigenvalues --- 0.15935 0.15971 0.16000 0.16054 0.16157 Eigenvalues --- 0.17609 0.19776 0.21185 0.22595 0.24440 Eigenvalues --- 0.24980 0.34630 0.34876 0.35014 0.35215 Eigenvalues --- 0.36039 0.37196 0.37230 0.37248 0.37642 Eigenvalues --- 0.38985 0.43645 0.44026 0.46317 0.48830 Eigenvalues --- 0.51607 0.75810 0.81903 0.982851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.23434536D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.83829 -2.49112 0.52346 0.12406 0.00531 Iteration 1 RMS(Cart)= 0.00341107 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60241 0.00012 -0.00008 0.00014 0.00006 2.60247 R2 2.69128 0.00015 -0.00004 0.00008 0.00004 2.69131 R3 2.06012 0.00001 -0.00001 0.00003 0.00002 2.06015 R4 2.79838 0.00000 0.00006 0.00005 0.00010 2.79849 R5 2.06352 0.00005 -0.00001 0.00006 0.00005 2.06356 R6 4.38439 0.00784 0.00000 0.00000 0.00000 4.38439 R7 2.80977 0.00003 -0.00003 0.00003 0.00000 2.80977 R8 2.53515 -0.00010 -0.00005 0.00003 -0.00002 2.53513 R9 2.80392 -0.00043 -0.00017 0.00001 -0.00016 2.80376 R10 2.53379 -0.00001 0.00007 -0.00004 0.00003 2.53382 R11 4.77401 0.00177 -0.00235 -0.00037 -0.00273 4.77129 R12 2.60180 0.00005 0.00000 0.00002 0.00002 2.60182 R13 2.06140 0.00003 0.00006 0.00002 0.00008 2.06148 R14 3.84357 0.00492 0.00000 0.00000 0.00000 3.84357 R15 2.05153 -0.00002 0.00003 -0.00003 0.00000 2.05153 R16 2.04099 -0.00001 -0.00002 0.00000 -0.00002 2.04097 R17 2.04142 -0.00001 -0.00002 0.00000 -0.00002 2.04139 R18 2.04303 0.00000 -0.00003 0.00001 -0.00002 2.04301 R19 2.04199 0.00000 -0.00001 0.00000 -0.00001 2.04198 R20 2.74735 -0.00003 -0.00013 0.00003 -0.00010 2.74725 R21 2.69100 -0.00001 -0.00006 -0.00001 -0.00007 2.69093 A1 2.09027 0.00010 0.00001 -0.00001 0.00000 2.09026 A2 2.11102 -0.00003 -0.00003 0.00008 0.00005 2.11107 A3 2.07395 -0.00006 0.00001 -0.00009 -0.00008 2.07387 A4 2.09627 -0.00011 -0.00039 -0.00002 -0.00041 2.09585 A5 2.10623 0.00003 0.00014 0.00008 0.00022 2.10645 A6 2.02699 0.00008 0.00006 -0.00002 0.00003 2.02702 A7 2.01595 -0.00010 0.00002 -0.00006 -0.00005 2.01590 A8 2.11338 0.00004 -0.00015 0.00004 -0.00011 2.11326 A9 2.15361 0.00006 0.00012 0.00002 0.00014 2.15375 A10 2.01690 0.00035 0.00007 0.00005 0.00011 2.01701 A11 2.16065 0.00020 -0.00020 -0.00005 -0.00025 2.16041 A12 1.57675 0.00032 0.00102 0.00042 0.00144 1.57819 A13 2.10553 -0.00056 0.00014 0.00001 0.00015 2.10568 A14 2.15368 -0.00103 -0.00203 -0.00092 -0.00294 2.15073 A15 2.10631 -0.00006 0.00023 0.00009 0.00033 2.10663 A16 2.04096 0.00004 -0.00013 0.00004 -0.00010 2.04086 A17 2.11698 0.00006 0.00008 -0.00009 -0.00002 2.11696 A18 1.63749 0.00097 -0.00029 0.00020 -0.00010 1.63740 A19 1.67739 -0.00033 0.00043 -0.00020 0.00023 1.67762 A20 2.06815 0.00000 0.00011 -0.00005 0.00006 2.06821 A21 2.08602 0.00000 -0.00006 0.00003 -0.00004 2.08598 A22 2.11770 0.00001 -0.00003 0.00004 0.00001 2.11772 A23 2.15797 -0.00001 -0.00007 0.00000 -0.00007 2.15790 A24 2.15321 -0.00001 -0.00008 0.00001 -0.00007 2.15313 A25 1.97198 0.00001 0.00015 -0.00001 0.00014 1.97211 A26 2.15577 0.00000 -0.00011 0.00001 -0.00010 2.15568 A27 2.15414 0.00001 -0.00011 0.00003 -0.00008 2.15405 A28 1.97327 0.00000 0.00022 -0.00004 0.00018 1.97345 A29 2.30182 -0.00001 0.00037 -0.00015 0.00022 2.30204 A30 1.68923 0.00077 0.00008 -0.00029 -0.00021 1.68902 A31 2.07632 0.00054 0.00074 -0.00027 0.00047 2.07679 D1 0.45435 -0.00018 0.00041 -0.00003 0.00039 0.45473 D2 -3.04671 -0.00017 -0.00022 0.00009 -0.00013 -3.04684 D3 -2.82394 -0.00007 0.00034 -0.00024 0.00010 -2.82384 D4 -0.04181 -0.00005 -0.00030 -0.00012 -0.00041 -0.04222 D5 0.00082 0.00002 0.00056 0.00029 0.00085 0.00167 D6 2.98355 0.00012 0.00067 0.00045 0.00112 2.98467 D7 -3.00698 -0.00009 0.00063 0.00048 0.00112 -3.00586 D8 -0.02425 0.00001 0.00075 0.00064 0.00139 -0.02286 D9 -0.44255 -0.00001 -0.00266 -0.00051 -0.00317 -0.44573 D10 2.67589 -0.00018 -0.00333 -0.00066 -0.00399 2.67190 D11 3.04277 -0.00002 -0.00208 -0.00065 -0.00272 3.04005 D12 -0.12197 -0.00019 -0.00274 -0.00080 -0.00354 -0.12551 D13 0.00959 0.00034 0.00370 0.00075 0.00446 0.01405 D14 3.13563 -0.00020 0.00422 0.00128 0.00549 3.14112 D15 -0.84745 -0.00119 0.00229 0.00038 0.00267 -0.84478 D16 -3.10826 0.00051 0.00439 0.00091 0.00530 -3.10296 D17 0.01778 -0.00003 0.00490 0.00143 0.00633 0.02412 D18 2.31789 -0.00101 0.00297 0.00054 0.00352 2.32140 D19 -3.12232 0.00009 0.00046 0.00020 0.00066 -3.12166 D20 0.02851 0.00010 0.00052 0.00020 0.00071 0.02922 D21 -0.00575 -0.00010 -0.00026 0.00004 -0.00022 -0.00598 D22 -3.13811 -0.00009 -0.00020 0.00003 -0.00017 -3.13828 D23 0.43324 -0.00049 -0.00289 -0.00051 -0.00340 0.42984 D24 -2.91358 -0.00029 -0.00192 -0.00034 -0.00227 -2.91584 D25 -2.69333 0.00003 -0.00338 -0.00102 -0.00440 -2.69772 D26 0.24304 0.00023 -0.00241 -0.00085 -0.00326 0.23978 D27 -0.00337 0.00006 0.00037 -0.00054 -0.00017 -0.00354 D28 3.13430 0.00005 0.00007 -0.00042 -0.00034 3.13396 D29 3.12191 -0.00050 0.00091 0.00001 0.00092 3.12283 D30 -0.02360 -0.00051 0.00061 0.00013 0.00074 -0.02286 D31 -2.04080 0.00045 0.00113 -0.00016 0.00096 -2.03984 D32 1.09687 0.00044 0.00083 -0.00004 0.00079 1.09766 D33 -0.16893 -0.00052 -0.00211 -0.00024 -0.00236 -0.17129 D34 2.13633 -0.00059 -0.00269 -0.00049 -0.00318 2.13315 D35 -0.45247 0.00035 0.00064 -0.00001 0.00063 -0.45184 D36 2.85100 0.00024 0.00053 -0.00017 0.00036 2.85136 D37 2.90337 0.00014 -0.00034 -0.00020 -0.00055 2.90282 D38 -0.07634 0.00004 -0.00046 -0.00036 -0.00082 -0.07716 D39 1.16643 -0.00009 -0.00068 -0.00008 -0.00076 1.16567 D40 -1.81329 -0.00020 -0.00079 -0.00024 -0.00103 -1.81432 D41 -1.09933 0.00022 -0.00093 -0.00013 -0.00106 -1.10039 D42 3.05363 0.00005 -0.00103 -0.00004 -0.00106 3.05257 D43 -1.38914 -0.00011 0.00085 0.00070 0.00155 -1.38758 D44 -1.91333 0.00009 0.00088 0.00069 0.00157 -1.91176 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.014429 0.001800 NO RMS Displacement 0.003411 0.001200 NO Predicted change in Energy=-3.343655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951292 -1.384018 0.419513 2 6 0 -1.685455 -1.811382 0.085428 3 6 0 -0.527021 -0.904484 0.254591 4 6 0 -0.839406 0.548472 0.208653 5 6 0 -2.270666 0.889971 0.018378 6 6 0 -3.259425 0.006077 0.388149 7 1 0 -3.758521 -2.097699 0.585458 8 1 0 -1.456471 -2.877006 0.018672 9 6 0 0.706747 -1.388383 0.462852 10 6 0 0.081466 1.513683 0.343607 11 1 0 -2.502115 1.925446 -0.235116 12 1 0 -4.289138 0.328524 0.507711 13 16 0 -1.787988 -1.165018 -2.140475 14 8 0 -2.190997 0.210404 -1.897008 15 8 0 -0.609362 -1.723632 -2.711886 16 1 0 1.132940 1.317666 0.501040 17 1 0 -0.151171 2.568109 0.302438 18 1 0 1.576878 -0.765544 0.609203 19 1 0 0.933566 -2.444126 0.493172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377169 0.000000 3 C 2.476741 1.480895 0.000000 4 C 2.870373 2.509959 1.486868 0.000000 5 C 2.407319 2.764828 2.513198 1.483688 0.000000 6 C 1.424182 2.423258 2.883226 2.486544 1.376823 7 H 1.090182 2.151652 3.460611 3.957958 3.385478 8 H 2.150390 1.091991 2.193258 3.485794 3.853962 9 C 3.658298 2.458457 1.341534 2.491307 3.775373 10 C 4.195241 3.774218 2.495137 1.340839 2.455059 11 H 3.403358 3.838432 3.485586 2.203993 1.090888 12 H 2.174950 3.396569 3.967102 3.469649 2.151487 13 S 2.820422 2.320118 2.719238 3.058473 3.019372 14 O 2.913160 2.876325 2.939587 2.524856 2.033928 15 O 3.925002 2.998441 3.078599 3.707415 4.128583 16 H 4.897621 4.231670 2.784629 2.137124 3.464162 17 H 4.844965 4.645542 3.493201 2.135742 2.718289 18 H 4.574147 3.465680 2.138094 2.779480 4.230059 19 H 4.027578 2.725050 2.135588 3.489990 4.648520 6 7 8 9 10 6 C 0.000000 7 H 2.171152 0.000000 8 H 3.420427 2.495596 0.000000 9 C 4.204833 4.522917 2.663233 0.000000 10 C 3.665571 5.276937 4.663580 2.971057 0.000000 11 H 2.155447 4.293901 4.921516 4.665341 2.679433 12 H 1.085622 2.484785 4.305645 5.282863 4.531414 13 S 3.151275 3.490502 2.775377 3.612604 4.103774 14 O 2.530856 3.734583 3.706947 4.064724 3.447170 15 O 4.430005 4.574889 3.082825 3.453042 4.504830 16 H 4.585398 5.966425 4.953080 2.739671 1.081112 17 H 4.028969 5.904475 5.606568 4.051615 1.080569 18 H 4.902458 5.499244 3.742754 1.080034 2.738918 19 H 4.857541 4.705764 2.474836 1.080260 4.051258 11 12 13 14 15 11 H 0.000000 12 H 2.509064 0.000000 13 S 3.700181 3.936916 0.000000 14 O 2.408329 3.193559 1.453781 0.000000 15 O 4.799236 5.302631 1.423980 2.627945 0.000000 16 H 3.758317 5.511567 4.655442 4.245612 4.754788 17 H 2.495780 4.709633 4.752181 3.815393 5.264516 18 H 4.959081 5.968034 4.363786 4.629304 4.089891 19 H 5.606020 5.913073 3.997383 4.745776 3.629344 16 17 18 19 16 H 0.000000 17 H 1.803328 0.000000 18 H 2.132732 3.767427 0.000000 19 H 3.767080 5.131816 1.801374 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164765 -1.310250 1.560553 2 6 0 0.286795 0.057055 1.450188 3 6 0 -0.718982 0.833058 0.689081 4 6 0 -1.441078 0.079888 -0.370205 5 6 0 -1.068237 -1.349694 -0.506652 6 6 0 -0.532792 -2.041106 0.556781 7 1 0 0.699660 -1.860275 2.335057 8 1 0 0.892095 0.621882 2.162246 9 6 0 -0.962775 2.120580 0.976425 10 6 0 -2.383946 0.618413 -1.156869 11 1 0 -1.413916 -1.867146 -1.402634 12 1 0 -0.502659 -3.126261 0.567046 13 16 0 1.615943 0.031871 -0.451305 14 8 0 0.748416 -0.817722 -1.250723 15 8 0 2.019727 1.389007 -0.602492 16 1 0 -2.703259 1.648867 -1.086097 17 1 0 -2.900299 0.067234 -1.929663 18 1 0 -1.698613 2.719746 0.460657 19 1 0 -0.435733 2.668075 1.744173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3019006 1.0904374 0.9268305 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9883513652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000288 0.000487 -0.001014 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877424829457E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039486 -0.000037952 -0.000001983 2 6 0.000342186 -0.002268446 0.008150229 3 6 0.000093308 -0.000063242 0.000036553 4 6 -0.000031442 -0.000097149 0.000101997 5 6 -0.000183797 0.002029738 0.005904285 6 6 -0.000047869 0.000032574 0.000016893 7 1 -0.000012187 0.000010089 -0.000013224 8 1 0.000012693 -0.000026497 0.000008594 9 6 -0.000082875 0.000035075 -0.000013566 10 6 -0.000036257 0.000016921 -0.000064485 11 1 -0.000014310 0.000011566 -0.000010967 12 1 0.000022314 -0.000013213 0.000017599 13 16 -0.000333508 0.002295328 -0.008078353 14 8 0.000206978 -0.001951874 -0.006024588 15 8 0.000004947 0.000006876 -0.000013900 16 1 0.000010329 0.000011633 -0.000003039 17 1 0.000015884 0.000003137 -0.000001560 18 1 -0.000004190 -0.000002435 -0.000005617 19 1 -0.000001690 0.000007871 -0.000004867 ------------------------------------------------------------------- Cartesian Forces: Max 0.008150229 RMS 0.001971510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007813580 RMS 0.001007941 Search for a local minimum. Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -8.06D-07 DEPred=-3.34D-07 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.69D-02 DXMaxT set to 1.59D+00 ITU= 0 0 0 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00805 0.01011 0.01115 0.01288 Eigenvalues --- 0.01797 0.02016 0.02212 0.02437 0.02515 Eigenvalues --- 0.02859 0.03307 0.03324 0.03854 0.04403 Eigenvalues --- 0.08583 0.11063 0.13803 0.15264 0.15685 Eigenvalues --- 0.15876 0.15957 0.16000 0.16054 0.16132 Eigenvalues --- 0.17514 0.19341 0.21069 0.22370 0.24137 Eigenvalues --- 0.25102 0.34565 0.34654 0.34895 0.35117 Eigenvalues --- 0.35375 0.37197 0.37230 0.37249 0.37835 Eigenvalues --- 0.39165 0.43696 0.44080 0.46313 0.49323 Eigenvalues --- 0.51808 0.75775 0.82124 0.982581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.20617173D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05587 -1.53575 0.20397 0.34687 -0.07097 Iteration 1 RMS(Cart)= 0.00285619 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60247 0.00008 0.00000 -0.00008 -0.00008 2.60239 R2 2.69131 0.00014 0.00007 -0.00007 0.00000 2.69132 R3 2.06015 0.00000 0.00003 -0.00003 0.00000 2.06015 R4 2.79849 -0.00002 0.00007 -0.00007 -0.00001 2.79848 R5 2.06356 0.00003 0.00011 -0.00003 0.00009 2.06365 R6 4.38439 0.00781 0.00000 0.00000 0.00000 4.38439 R7 2.80977 0.00005 0.00000 -0.00004 -0.00004 2.80974 R8 2.53513 -0.00010 -0.00002 -0.00009 -0.00011 2.53502 R9 2.80376 -0.00039 -0.00016 -0.00002 -0.00018 2.80359 R10 2.53382 0.00001 0.00003 -0.00002 0.00001 2.53383 R11 4.77129 0.00180 -0.00169 -0.00002 -0.00172 4.76957 R12 2.60182 0.00003 0.00003 -0.00002 0.00000 2.60182 R13 2.06148 0.00002 0.00011 -0.00002 0.00009 2.06157 R14 3.84357 0.00492 0.00000 0.00000 0.00000 3.84357 R15 2.05153 -0.00002 -0.00006 -0.00002 -0.00008 2.05145 R16 2.04097 -0.00001 -0.00001 -0.00001 -0.00002 2.04095 R17 2.04139 -0.00001 -0.00002 -0.00001 -0.00003 2.04137 R18 2.04301 0.00001 -0.00001 0.00001 0.00001 2.04301 R19 2.04198 0.00000 -0.00001 0.00000 -0.00001 2.04197 R20 2.74725 -0.00001 -0.00003 0.00011 0.00008 2.74733 R21 2.69093 0.00001 -0.00008 0.00005 -0.00004 2.69090 A1 2.09026 0.00011 0.00000 -0.00002 -0.00001 2.09025 A2 2.11107 -0.00004 0.00008 0.00003 0.00012 2.11119 A3 2.07387 -0.00005 -0.00013 0.00001 -0.00013 2.07375 A4 2.09585 -0.00010 -0.00012 -0.00007 -0.00019 2.09566 A5 2.10645 0.00002 0.00009 0.00000 0.00009 2.10653 A6 2.02702 0.00008 -0.00008 0.00002 -0.00006 2.02696 A7 2.01590 -0.00009 -0.00018 0.00003 -0.00015 2.01575 A8 2.11326 0.00004 0.00000 0.00001 0.00002 2.11328 A9 2.15375 0.00004 0.00017 -0.00004 0.00013 2.15388 A10 2.01701 0.00032 0.00015 -0.00006 0.00009 2.01710 A11 2.16041 0.00021 -0.00021 0.00012 -0.00009 2.16032 A12 1.57819 0.00032 0.00107 0.00037 0.00144 1.57962 A13 2.10568 -0.00054 0.00007 -0.00006 0.00001 2.10569 A14 2.15073 -0.00103 -0.00231 -0.00070 -0.00301 2.14772 A15 2.10663 -0.00006 0.00024 0.00002 0.00026 2.10690 A16 2.04086 0.00004 -0.00007 0.00007 0.00000 2.04086 A17 2.11696 0.00005 0.00000 -0.00015 -0.00014 2.11682 A18 1.63740 0.00098 0.00008 0.00017 0.00025 1.63765 A19 1.67762 -0.00033 -0.00026 0.00013 -0.00013 1.67750 A20 2.06821 0.00001 -0.00007 0.00001 -0.00006 2.06815 A21 2.08598 0.00000 0.00000 -0.00002 -0.00001 2.08597 A22 2.11772 0.00000 0.00012 -0.00001 0.00012 2.11783 A23 2.15790 0.00000 -0.00008 0.00003 -0.00004 2.15786 A24 2.15313 0.00000 -0.00008 0.00004 -0.00004 2.15309 A25 1.97211 0.00000 0.00016 -0.00007 0.00008 1.97220 A26 2.15568 0.00001 -0.00008 0.00005 -0.00002 2.15566 A27 2.15405 0.00001 -0.00004 0.00005 0.00002 2.15407 A28 1.97345 -0.00002 0.00011 -0.00011 0.00000 1.97345 A29 2.30204 -0.00003 0.00021 -0.00023 -0.00002 2.30202 A30 1.68902 0.00075 -0.00047 -0.00027 -0.00073 1.68829 A31 2.07679 0.00050 0.00004 -0.00031 -0.00027 2.07652 D1 0.45473 -0.00018 0.00008 0.00009 0.00016 0.45490 D2 -3.04684 -0.00017 -0.00028 -0.00009 -0.00036 -3.04720 D3 -2.82384 -0.00006 -0.00030 0.00027 -0.00003 -2.82387 D4 -0.04222 -0.00005 -0.00065 0.00010 -0.00055 -0.04278 D5 0.00167 0.00003 0.00078 0.00028 0.00106 0.00273 D6 2.98467 0.00013 0.00121 0.00015 0.00136 2.98603 D7 -3.00586 -0.00009 0.00113 0.00010 0.00123 -3.00463 D8 -0.02286 0.00001 0.00156 -0.00004 0.00153 -0.02134 D9 -0.44573 -0.00001 -0.00196 -0.00062 -0.00258 -0.44830 D10 2.67190 -0.00017 -0.00218 -0.00056 -0.00274 2.66916 D11 3.04005 -0.00001 -0.00166 -0.00045 -0.00211 3.03794 D12 -0.12551 -0.00018 -0.00188 -0.00039 -0.00227 -0.12778 D13 0.01405 0.00033 0.00283 0.00074 0.00357 0.01762 D14 3.14112 -0.00022 0.00393 0.00100 0.00493 -3.13713 D15 -0.84478 -0.00119 0.00165 0.00047 0.00212 -0.84265 D16 -3.10296 0.00051 0.00306 0.00067 0.00373 -3.09923 D17 0.02412 -0.00005 0.00416 0.00094 0.00510 0.02922 D18 2.32140 -0.00102 0.00188 0.00040 0.00229 2.32369 D19 -3.12166 0.00009 0.00030 -0.00010 0.00020 -3.12146 D20 0.02922 0.00010 0.00032 -0.00009 0.00023 0.02945 D21 -0.00598 -0.00010 0.00005 -0.00003 0.00002 -0.00595 D22 -3.13828 -0.00009 0.00007 -0.00002 0.00005 -3.13823 D23 0.42984 -0.00049 -0.00211 -0.00041 -0.00251 0.42733 D24 -2.91584 -0.00031 -0.00114 -0.00075 -0.00189 -2.91774 D25 -2.69772 0.00003 -0.00317 -0.00067 -0.00383 -2.70156 D26 0.23978 0.00022 -0.00220 -0.00101 -0.00321 0.23656 D27 -0.00354 0.00007 -0.00045 0.00022 -0.00023 -0.00377 D28 3.13396 0.00006 -0.00056 0.00025 -0.00030 3.13365 D29 3.12283 -0.00050 0.00070 0.00050 0.00120 3.12403 D30 -0.02286 -0.00051 0.00060 0.00053 0.00113 -0.02173 D31 -2.03984 0.00044 0.00055 0.00025 0.00079 -2.03905 D32 1.09766 0.00044 0.00044 0.00028 0.00072 1.09838 D33 -0.17129 -0.00051 -0.00160 -0.00024 -0.00184 -0.17313 D34 2.13315 -0.00057 -0.00232 -0.00017 -0.00249 2.13066 D35 -0.45184 0.00034 0.00025 -0.00013 0.00011 -0.45172 D36 2.85136 0.00024 -0.00018 0.00000 -0.00018 2.85118 D37 2.90282 0.00015 -0.00075 0.00020 -0.00055 2.90227 D38 -0.07716 0.00005 -0.00118 0.00034 -0.00084 -0.07801 D39 1.16567 -0.00008 -0.00050 -0.00004 -0.00054 1.16513 D40 -1.81432 -0.00019 -0.00093 0.00010 -0.00083 -1.81515 D41 -1.10039 0.00023 -0.00100 -0.00002 -0.00102 -1.10141 D42 3.05257 0.00006 -0.00098 0.00008 -0.00090 3.05166 D43 -1.38758 -0.00011 0.00078 0.00016 0.00094 -1.38664 D44 -1.91176 0.00009 0.00094 0.00017 0.00111 -1.91065 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012549 0.001800 NO RMS Displacement 0.002856 0.001200 NO Predicted change in Energy=-2.498960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951319 -1.384864 0.418718 2 6 0 -1.685435 -1.811662 0.084263 3 6 0 -0.527205 -0.904885 0.255436 4 6 0 -0.839515 0.548036 0.208500 5 6 0 -2.270914 0.889592 0.020114 6 6 0 -3.259450 0.005279 0.389485 7 1 0 -3.758700 -2.098716 0.583188 8 1 0 -1.456231 -2.877200 0.016169 9 6 0 0.706014 -1.388856 0.466375 10 6 0 0.081968 1.513211 0.339542 11 1 0 -2.502708 1.925307 -0.232289 12 1 0 -4.288989 0.327571 0.510580 13 16 0 -1.787255 -1.162614 -2.140892 14 8 0 -2.191681 0.212196 -1.896060 15 8 0 -0.607820 -1.719441 -2.712330 16 1 0 1.133816 1.317134 0.494399 17 1 0 -0.150487 2.567635 0.297409 18 1 0 1.575869 -0.766050 0.614427 19 1 0 0.932613 -2.444613 0.497345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377126 0.000000 3 C 2.476564 1.480892 0.000000 4 C 2.870542 2.509818 1.486849 0.000000 5 C 2.407278 2.764719 2.513175 1.483595 0.000000 6 C 1.424184 2.423212 2.882973 2.486650 1.376824 7 H 1.090183 2.151687 3.460523 3.958198 3.385343 8 H 2.150442 1.092036 2.193254 3.485623 3.853887 9 C 3.657645 2.458415 1.341473 2.491326 3.775258 10 C 4.195943 3.774077 2.495066 1.340845 2.454993 11 H 3.403277 3.838369 3.485754 2.203948 1.090936 12 H 2.174910 3.396550 3.966745 3.469687 2.151522 13 S 2.820645 2.320118 2.719658 3.056824 3.019175 14 O 2.913047 2.876450 2.940627 2.523948 2.033928 15 O 3.925225 2.998448 3.078576 3.704912 4.127854 16 H 4.898454 4.231519 2.784504 2.137120 3.464091 17 H 4.845784 4.645399 3.493146 2.135754 2.718259 18 H 4.573474 3.465614 2.138005 2.779510 4.229905 19 H 4.026683 2.724966 2.135497 3.489959 4.648361 6 7 8 9 10 6 C 0.000000 7 H 2.171076 0.000000 8 H 3.420475 2.495779 0.000000 9 C 4.204096 4.522303 2.663298 0.000000 10 C 3.666255 5.277889 4.663296 2.971113 0.000000 11 H 2.155404 4.293633 4.921475 4.665587 2.679060 12 H 1.085581 2.484622 4.305754 5.281867 4.532136 13 S 3.151847 3.490487 2.775300 3.614611 4.099583 14 O 2.531137 3.733971 3.707003 4.067075 3.443840 15 O 4.430243 4.575187 3.083003 3.455374 4.498863 16 H 4.586148 5.967632 4.952724 2.739741 1.081116 17 H 4.029862 5.905565 5.606272 4.051661 1.080564 18 H 4.901617 5.498600 3.742792 1.080025 2.739039 19 H 4.856644 4.704831 2.474921 1.080245 4.051280 11 12 13 14 15 11 H 0.000000 12 H 2.509066 0.000000 13 S 3.699985 3.938226 0.000000 14 O 2.408240 3.194358 1.453825 0.000000 15 O 4.798478 5.303622 1.423961 2.627953 0.000000 16 H 3.757959 5.512377 4.650437 4.241947 4.747335 17 H 2.495217 4.710681 4.747533 3.811282 5.258012 18 H 4.959347 5.966853 4.365735 4.631840 4.092036 19 H 5.606246 5.911878 4.000187 4.748498 3.633293 16 17 18 19 16 H 0.000000 17 H 1.803328 0.000000 18 H 2.132950 3.767527 0.000000 19 H 3.767125 5.131833 1.801405 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166389 -1.310741 1.560387 2 6 0 0.286276 0.056753 1.450549 3 6 0 -0.721135 0.831292 0.690120 4 6 0 -1.439855 0.077963 -0.371320 5 6 0 -1.065928 -1.351296 -0.507157 6 6 0 -0.530289 -2.042250 0.556477 7 1 0 0.702409 -1.860387 2.334384 8 1 0 0.890608 0.622370 2.162871 9 6 0 -0.969210 2.117366 0.979988 10 6 0 -2.379770 0.616634 -1.161422 11 1 0 -1.410441 -1.869167 -1.403406 12 1 0 -0.499525 -3.127344 0.567035 13 16 0 1.615631 0.034882 -0.450841 14 8 0 0.750297 -0.816818 -1.250474 15 8 0 2.016143 1.392976 -0.601952 16 1 0 -2.698985 1.647211 -1.091971 17 1 0 -2.893531 0.065498 -1.935965 18 1 0 -1.706518 2.715264 0.464868 19 1 0 -0.444490 2.664848 1.749314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3009583 1.0908059 0.9275381 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9974886573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000293 0.000404 -0.000835 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877374720847E-02 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005539 -0.000020096 -0.000006940 2 6 0.000382091 -0.002338755 0.008143844 3 6 0.000029911 -0.000047331 0.000023706 4 6 0.000031371 -0.000074377 0.000061321 5 6 -0.000243227 0.002061908 0.005895104 6 6 -0.000031089 0.000018738 0.000025893 7 1 -0.000004064 0.000001707 -0.000000507 8 1 0.000000886 -0.000006383 0.000003237 9 6 -0.000033024 0.000021517 -0.000018383 10 6 -0.000021507 0.000021115 -0.000035103 11 1 -0.000009450 0.000001925 0.000010354 12 1 0.000004290 -0.000002983 -0.000002943 13 16 -0.000374681 0.002321443 -0.008048612 14 8 0.000216919 -0.001979550 -0.006032665 15 8 0.000021628 0.000004130 -0.000021124 16 1 0.000010777 0.000012337 0.000005504 17 1 0.000014183 0.000006660 -0.000002814 18 1 0.000004278 -0.000004478 0.000001082 19 1 0.000006248 0.000002472 -0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.008143844 RMS 0.001972137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007796766 RMS 0.001005932 Search for a local minimum. Step number 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -5.01D-07 DEPred=-2.50D-07 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.37D-02 DXMaxT set to 1.59D+00 ITU= 0 0 0 0 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00809 0.01013 0.01095 0.01313 Eigenvalues --- 0.01639 0.02009 0.02215 0.02426 0.02489 Eigenvalues --- 0.02827 0.03183 0.03400 0.03823 0.04309 Eigenvalues --- 0.08828 0.10905 0.13288 0.14984 0.15476 Eigenvalues --- 0.15772 0.15962 0.16000 0.16054 0.16095 Eigenvalues --- 0.16655 0.18065 0.20583 0.21529 0.22933 Eigenvalues --- 0.25053 0.34565 0.34746 0.34923 0.35073 Eigenvalues --- 0.35564 0.37193 0.37230 0.37245 0.38142 Eigenvalues --- 0.39098 0.43579 0.44061 0.46417 0.49484 Eigenvalues --- 0.51603 0.76194 0.79895 0.984891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.14525194D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94753 -0.99374 -1.08087 1.68048 -0.55340 Iteration 1 RMS(Cart)= 0.00140677 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60239 0.00013 0.00001 -0.00002 -0.00001 2.60238 R2 2.69132 0.00016 0.00003 0.00000 0.00003 2.69134 R3 2.06015 0.00000 0.00001 0.00000 0.00001 2.06016 R4 2.79848 0.00000 -0.00004 0.00002 -0.00002 2.79846 R5 2.06365 0.00001 0.00009 -0.00004 0.00006 2.06371 R6 4.38439 0.00780 0.00000 0.00000 0.00000 4.38439 R7 2.80974 0.00008 -0.00002 0.00002 0.00000 2.80973 R8 2.53502 -0.00003 -0.00011 0.00006 -0.00005 2.53497 R9 2.80359 -0.00034 -0.00006 0.00009 0.00002 2.80361 R10 2.53383 0.00003 -0.00002 0.00004 0.00003 2.53386 R11 4.76957 0.00182 -0.00017 -0.00015 -0.00032 4.76925 R12 2.60182 0.00004 0.00000 0.00005 0.00006 2.60188 R13 2.06157 0.00000 0.00005 0.00001 0.00005 2.06162 R14 3.84357 0.00492 0.00000 0.00000 0.00000 3.84357 R15 2.05145 -0.00001 -0.00009 0.00003 -0.00005 2.05140 R16 2.04095 0.00000 -0.00001 0.00001 0.00000 2.04095 R17 2.04137 0.00000 -0.00002 0.00001 -0.00001 2.04136 R18 2.04301 0.00001 0.00002 0.00001 0.00003 2.04305 R19 2.04197 0.00000 0.00000 0.00001 0.00001 2.04198 R20 2.74733 -0.00004 0.00015 0.00002 0.00017 2.74750 R21 2.69090 0.00002 0.00000 0.00004 0.00004 2.69094 A1 2.09025 0.00011 -0.00003 0.00000 -0.00003 2.09022 A2 2.11119 -0.00005 0.00014 -0.00006 0.00008 2.11127 A3 2.07375 -0.00004 -0.00013 0.00007 -0.00006 2.07369 A4 2.09566 -0.00011 0.00002 0.00006 0.00008 2.09574 A5 2.10653 0.00002 0.00003 -0.00006 -0.00003 2.10650 A6 2.02696 0.00009 -0.00007 0.00000 -0.00007 2.02689 A7 2.01575 -0.00008 -0.00013 -0.00003 -0.00015 2.01560 A8 2.11328 0.00004 0.00010 0.00004 0.00014 2.11342 A9 2.15388 0.00003 0.00003 -0.00001 0.00002 2.15390 A10 2.01710 0.00031 0.00003 0.00000 0.00004 2.01714 A11 2.16032 0.00021 0.00004 0.00003 0.00007 2.16039 A12 1.57962 0.00031 0.00069 0.00024 0.00093 1.58055 A13 2.10569 -0.00053 -0.00006 -0.00003 -0.00010 2.10559 A14 2.14772 -0.00101 -0.00155 -0.00037 -0.00192 2.14580 A15 2.10690 -0.00006 0.00008 0.00009 0.00018 2.10708 A16 2.04086 0.00004 0.00010 -0.00009 0.00001 2.04087 A17 2.11682 0.00006 -0.00019 0.00000 -0.00020 2.11662 A18 1.63765 0.00096 0.00043 -0.00008 0.00035 1.63800 A19 1.67750 -0.00031 -0.00033 0.00018 -0.00016 1.67734 A20 2.06815 0.00002 -0.00011 0.00000 -0.00011 2.06804 A21 2.08597 0.00001 0.00001 0.00003 0.00004 2.08601 A22 2.11783 -0.00001 0.00012 -0.00003 0.00008 2.11792 A23 2.15786 0.00000 0.00001 0.00001 0.00002 2.15788 A24 2.15309 0.00000 0.00002 0.00001 0.00003 2.15312 A25 1.97220 -0.00001 -0.00003 -0.00002 -0.00004 1.97215 A26 2.15566 0.00001 0.00006 0.00000 0.00006 2.15572 A27 2.15407 0.00001 0.00009 0.00000 0.00009 2.15416 A28 1.97345 -0.00002 -0.00015 0.00000 -0.00015 1.97330 A29 2.30202 -0.00004 -0.00023 -0.00015 -0.00039 2.30163 A30 1.68829 0.00075 -0.00071 -0.00023 -0.00094 1.68735 A31 2.07652 0.00051 -0.00067 -0.00017 -0.00084 2.07568 D1 0.45490 -0.00019 -0.00004 -0.00004 -0.00009 0.45481 D2 -3.04720 -0.00016 -0.00013 -0.00006 -0.00020 -3.04740 D3 -2.82387 -0.00006 -0.00020 0.00006 -0.00014 -2.82401 D4 -0.04278 -0.00004 -0.00029 0.00003 -0.00025 -0.04303 D5 0.00273 0.00002 0.00063 0.00000 0.00063 0.00337 D6 2.98603 0.00012 0.00078 -0.00005 0.00072 2.98675 D7 -3.00463 -0.00010 0.00076 -0.00008 0.00068 -3.00395 D8 -0.02134 0.00000 0.00091 -0.00014 0.00077 -0.02057 D9 -0.44830 0.00000 -0.00083 -0.00020 -0.00103 -0.44933 D10 2.66916 -0.00016 -0.00067 -0.00006 -0.00074 2.66843 D11 3.03794 -0.00001 -0.00076 -0.00016 -0.00093 3.03702 D12 -0.12778 -0.00018 -0.00060 -0.00003 -0.00063 -0.12841 D13 0.01762 0.00033 0.00107 0.00045 0.00152 0.01913 D14 -3.13713 -0.00023 0.00204 0.00051 0.00255 -3.13458 D15 -0.84265 -0.00118 0.00060 0.00025 0.00085 -0.84181 D16 -3.09923 0.00051 0.00091 0.00031 0.00122 -3.09801 D17 0.02922 -0.00006 0.00188 0.00037 0.00225 0.03146 D18 2.32369 -0.00101 0.00044 0.00011 0.00054 2.32424 D19 -3.12146 0.00009 -0.00007 0.00015 0.00008 -3.12138 D20 0.02945 0.00009 -0.00002 0.00010 0.00008 0.02953 D21 -0.00595 -0.00009 0.00009 0.00030 0.00039 -0.00557 D22 -3.13823 -0.00009 0.00014 0.00025 0.00039 -3.13784 D23 0.42733 -0.00050 -0.00054 -0.00052 -0.00107 0.42626 D24 -2.91774 -0.00031 -0.00062 -0.00053 -0.00115 -2.91888 D25 -2.70156 0.00004 -0.00148 -0.00059 -0.00206 -2.70362 D26 0.23656 0.00023 -0.00155 -0.00059 -0.00214 0.23442 D27 -0.00377 0.00007 -0.00043 -0.00038 -0.00082 -0.00459 D28 3.13365 0.00007 -0.00034 -0.00045 -0.00079 3.13286 D29 3.12403 -0.00051 0.00058 -0.00031 0.00027 3.12430 D30 -0.02173 -0.00051 0.00067 -0.00038 0.00029 -0.02144 D31 -2.03905 0.00044 0.00007 -0.00040 -0.00032 -2.03937 D32 1.09838 0.00044 0.00017 -0.00047 -0.00030 1.09808 D33 -0.17313 -0.00051 -0.00045 -0.00023 -0.00068 -0.17381 D34 2.13066 -0.00056 -0.00071 -0.00020 -0.00091 2.12975 D35 -0.45172 0.00035 -0.00032 0.00029 -0.00003 -0.45175 D36 2.85118 0.00025 -0.00046 0.00034 -0.00012 2.85107 D37 2.90227 0.00016 -0.00028 0.00030 0.00003 2.90229 D38 -0.07801 0.00006 -0.00042 0.00036 -0.00006 -0.07807 D39 1.16513 -0.00008 -0.00012 0.00015 0.00003 1.16515 D40 -1.81515 -0.00019 -0.00026 0.00020 -0.00006 -1.81521 D41 -1.10141 0.00025 -0.00038 -0.00020 -0.00058 -1.10200 D42 3.05166 0.00007 -0.00021 -0.00021 -0.00042 3.05125 D43 -1.38664 -0.00010 0.00025 -0.00021 0.00004 -1.38660 D44 -1.91065 0.00008 0.00039 -0.00019 0.00021 -1.91044 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005953 0.001800 NO RMS Displacement 0.001407 0.001200 NO Predicted change in Energy=-8.548217D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951498 -1.385328 0.418378 2 6 0 -1.685507 -1.811860 0.084009 3 6 0 -0.527296 -0.905247 0.256073 4 6 0 -0.839551 0.547667 0.208602 5 6 0 -2.271043 0.889267 0.020894 6 6 0 -3.259606 0.004855 0.390063 7 1 0 -3.758994 -2.099243 0.582034 8 1 0 -1.456250 -2.877385 0.015387 9 6 0 0.705753 -1.389203 0.467858 10 6 0 0.082166 1.512930 0.337474 11 1 0 -2.502990 1.925149 -0.230803 12 1 0 -4.289050 0.327135 0.511738 13 16 0 -1.786771 -1.161222 -2.140707 14 8 0 -2.191985 0.213448 -1.895843 15 8 0 -0.606726 -1.716898 -2.712060 16 1 0 1.134179 1.317009 0.491522 17 1 0 -0.150138 2.567346 0.294259 18 1 0 1.575495 -0.766410 0.616628 19 1 0 0.932382 -2.444950 0.498869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377122 0.000000 3 C 2.476605 1.480880 0.000000 4 C 2.870678 2.509688 1.486847 0.000000 5 C 2.407238 2.764584 2.513214 1.483608 0.000000 6 C 1.424198 2.423202 2.883011 2.486812 1.376854 7 H 1.090187 2.151735 3.460599 3.958374 3.385272 8 H 2.150443 1.092067 2.193220 3.485489 3.853776 9 C 3.657587 2.458476 1.341446 2.491314 3.775251 10 C 4.196374 3.774009 2.495125 1.340859 2.454948 11 H 3.403212 3.838310 3.485908 2.203988 1.090964 12 H 2.174923 3.396570 3.966727 3.469808 2.151574 13 S 2.820590 2.320118 2.719623 3.055614 3.018533 14 O 2.913513 2.877187 2.941667 2.523780 2.033928 15 O 3.925243 2.998465 3.078132 3.703070 4.126874 16 H 4.899054 4.231610 2.784665 2.137181 3.464101 17 H 4.846303 4.645322 3.493223 2.135821 2.718256 18 H 4.573404 3.465658 2.137992 2.779520 4.229896 19 H 4.026637 2.725116 2.135485 3.489951 4.648376 6 7 8 9 10 6 C 0.000000 7 H 2.171052 0.000000 8 H 3.420494 2.495842 0.000000 9 C 4.203988 4.522295 2.663394 0.000000 10 C 3.666673 5.278457 4.663189 2.971235 0.000000 11 H 2.155336 4.293481 4.921444 4.665736 2.678786 12 H 1.085553 2.484595 4.305819 5.281648 4.532550 13 S 3.151789 3.490396 2.775464 3.615143 4.096998 14 O 2.531539 3.734157 3.707743 4.068471 3.442110 15 O 4.430053 4.575373 3.083406 3.455700 4.495110 16 H 4.586653 5.968426 4.952774 2.740017 1.081133 17 H 4.030426 5.906243 5.606139 4.051786 1.080568 18 H 4.901467 5.498583 3.742885 1.080026 2.739224 19 H 4.856557 4.704831 2.475140 1.080243 4.051386 11 12 13 14 15 11 H 0.000000 12 H 2.508989 0.000000 13 S 3.699512 3.938537 0.000000 14 O 2.408112 3.194848 1.453917 0.000000 15 O 4.797599 5.303815 1.423982 2.627830 0.000000 16 H 3.757737 5.512865 4.647817 4.240369 4.743235 17 H 2.494798 4.711309 4.744454 3.808743 5.253682 18 H 4.959503 5.966551 4.366189 4.633200 4.092149 19 H 5.606422 5.911682 4.001138 4.750094 3.634416 16 17 18 19 16 H 0.000000 17 H 1.803255 0.000000 18 H 2.133318 3.767713 0.000000 19 H 3.767375 5.131942 1.801377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167798 -1.311130 1.560335 2 6 0 0.285997 0.056545 1.450968 3 6 0 -0.722369 0.830206 0.690934 4 6 0 -1.439216 0.076643 -0.371604 5 6 0 -1.064143 -1.352336 -0.507373 6 6 0 -0.528179 -2.043103 0.556257 7 1 0 0.704632 -1.860485 2.333979 8 1 0 0.889643 0.622647 2.163534 9 6 0 -0.972631 2.115617 0.981736 10 6 0 -2.377722 0.615071 -1.163566 11 1 0 -1.408118 -1.870507 -1.403689 12 1 0 -0.496687 -3.128148 0.566757 13 16 0 1.615117 0.036867 -0.450610 14 8 0 0.751509 -0.816156 -1.250865 15 8 0 2.013309 1.395654 -0.601828 16 1 0 -2.697644 1.645477 -1.094557 17 1 0 -2.889627 0.063970 -1.939367 18 1 0 -1.710781 2.712720 0.466897 19 1 0 -0.449032 2.663381 1.751621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002968 1.0911786 0.9280291 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.0027878033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000166 0.000162 -0.000574 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877349539934E-02 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010314 0.000009538 -0.000007582 2 6 0.000386678 -0.002378048 0.008136189 3 6 -0.000003106 -0.000009182 0.000017950 4 6 0.000032734 -0.000038710 0.000012701 5 6 -0.000274766 0.002078234 0.005921115 6 6 0.000018066 0.000002023 0.000009575 7 1 0.000004700 -0.000001997 0.000006339 8 1 -0.000004369 0.000005729 -0.000001494 9 6 -0.000011655 0.000008248 -0.000010860 10 6 -0.000009407 0.000007352 -0.000007632 11 1 0.000000747 -0.000003390 0.000011590 12 1 -0.000003215 0.000002403 -0.000010966 13 16 -0.000388028 0.002357040 -0.008080186 14 8 0.000231104 -0.002042733 -0.005986610 15 8 0.000019885 -0.000000564 -0.000017652 16 1 0.000003073 0.000003446 -0.000000779 17 1 0.000002107 0.000003088 0.000004307 18 1 0.000002676 -0.000002475 0.000000527 19 1 0.000003089 -0.000000003 0.000003467 ------------------------------------------------------------------- Cartesian Forces: Max 0.008136189 RMS 0.001975833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007796685 RMS 0.001005410 Search for a local minimum. Step number 21 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.52D-07 DEPred=-8.55D-08 R= 2.95D+00 Trust test= 2.95D+00 RLast= 6.57D-03 DXMaxT set to 1.59D+00 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00190 0.00825 0.01016 0.01095 0.01270 Eigenvalues --- 0.01796 0.02084 0.02215 0.02332 0.02461 Eigenvalues --- 0.02769 0.03118 0.03542 0.03795 0.04256 Eigenvalues --- 0.06954 0.10432 0.11693 0.14109 0.15324 Eigenvalues --- 0.15727 0.15949 0.15989 0.16001 0.16057 Eigenvalues --- 0.16187 0.17756 0.20170 0.21315 0.22749 Eigenvalues --- 0.24967 0.34628 0.34852 0.34997 0.35073 Eigenvalues --- 0.35716 0.37188 0.37230 0.37244 0.37853 Eigenvalues --- 0.38729 0.43626 0.44113 0.46759 0.49874 Eigenvalues --- 0.51066 0.77009 0.77600 0.983381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.08838731D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47295 -0.27155 -0.74671 0.90851 -0.36321 Iteration 1 RMS(Cart)= 0.00023660 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60238 0.00012 -0.00005 0.00008 0.00002 2.60241 R2 2.69134 0.00014 -0.00002 0.00000 -0.00002 2.69132 R3 2.06016 0.00000 -0.00001 0.00001 0.00000 2.06015 R4 2.79846 -0.00001 -0.00005 0.00000 -0.00005 2.79841 R5 2.06371 -0.00001 -0.00002 0.00001 -0.00001 2.06370 R6 4.38439 0.00780 0.00000 0.00000 0.00000 4.38439 R7 2.80973 0.00006 -0.00001 -0.00003 -0.00004 2.80970 R8 2.53497 -0.00001 -0.00002 -0.00001 -0.00003 2.53494 R9 2.80361 -0.00036 0.00005 0.00002 0.00007 2.80368 R10 2.53386 0.00001 -0.00001 0.00000 0.00000 2.53385 R11 4.76925 0.00182 0.00031 0.00005 0.00036 4.76962 R12 2.60188 0.00001 0.00001 -0.00003 -0.00002 2.60185 R13 2.06162 -0.00001 -0.00001 0.00000 -0.00001 2.06161 R14 3.84357 0.00491 0.00000 0.00000 0.00000 3.84357 R15 2.05140 0.00000 -0.00001 0.00001 0.00000 2.05140 R16 2.04095 0.00000 0.00001 0.00000 0.00000 2.04096 R17 2.04136 0.00000 0.00000 0.00000 0.00000 2.04137 R18 2.04305 0.00000 0.00002 0.00000 0.00001 2.04306 R19 2.04198 0.00000 0.00001 0.00000 0.00001 2.04199 R20 2.74750 -0.00006 0.00011 0.00001 0.00012 2.74762 R21 2.69094 0.00002 0.00005 0.00001 0.00006 2.69100 A1 2.09022 0.00011 -0.00001 0.00000 -0.00002 2.09021 A2 2.11127 -0.00006 0.00001 -0.00002 0.00000 2.11127 A3 2.07369 -0.00004 0.00002 0.00002 0.00003 2.07372 A4 2.09574 -0.00013 0.00008 -0.00003 0.00005 2.09579 A5 2.10650 0.00002 -0.00006 0.00003 -0.00003 2.10647 A6 2.02689 0.00010 -0.00002 0.00002 0.00001 2.02690 A7 2.01560 -0.00007 -0.00003 -0.00001 -0.00004 2.01556 A8 2.11342 0.00003 0.00007 0.00000 0.00007 2.11349 A9 2.15390 0.00004 -0.00003 0.00001 -0.00003 2.15388 A10 2.01714 0.00031 -0.00003 0.00003 0.00000 2.01714 A11 2.16039 0.00020 0.00011 0.00001 0.00012 2.16051 A12 1.58055 0.00029 0.00022 0.00007 0.00029 1.58085 A13 2.10559 -0.00052 -0.00008 -0.00004 -0.00012 2.10548 A14 2.14580 -0.00097 -0.00039 -0.00004 -0.00043 2.14537 A15 2.10708 -0.00006 0.00003 -0.00001 0.00002 2.10710 A16 2.04087 0.00003 0.00002 -0.00002 0.00000 2.04087 A17 2.11662 0.00007 -0.00011 0.00004 -0.00007 2.11655 A18 1.63800 0.00093 0.00016 0.00001 0.00017 1.63817 A19 1.67734 -0.00029 0.00001 -0.00006 -0.00005 1.67729 A20 2.06804 0.00003 -0.00004 0.00001 -0.00003 2.06801 A21 2.08601 0.00001 0.00002 0.00001 0.00003 2.08604 A22 2.11792 -0.00002 0.00001 -0.00003 -0.00002 2.11789 A23 2.15788 0.00000 0.00003 0.00000 0.00003 2.15791 A24 2.15312 0.00000 0.00004 0.00000 0.00004 2.15316 A25 1.97215 0.00000 -0.00007 0.00000 -0.00007 1.97209 A26 2.15572 0.00000 0.00005 -0.00001 0.00005 2.15576 A27 2.15416 0.00000 0.00006 -0.00001 0.00005 2.15421 A28 1.97330 0.00000 -0.00011 0.00002 -0.00009 1.97321 A29 2.30163 -0.00002 -0.00028 -0.00004 -0.00032 2.30131 A30 1.68735 0.00080 -0.00037 -0.00010 -0.00047 1.68688 A31 2.07568 0.00055 -0.00047 -0.00009 -0.00056 2.07512 D1 0.45481 -0.00019 -0.00007 0.00008 0.00001 0.45483 D2 -3.04740 -0.00016 -0.00008 0.00017 0.00009 -3.04731 D3 -2.82401 -0.00006 0.00007 0.00004 0.00010 -2.82390 D4 -0.04303 -0.00003 0.00005 0.00012 0.00018 -0.04285 D5 0.00337 0.00001 0.00014 -0.00007 0.00007 0.00343 D6 2.98675 0.00011 0.00007 -0.00013 -0.00007 2.98668 D7 -3.00395 -0.00011 0.00001 -0.00003 -0.00002 -3.00397 D8 -0.02057 -0.00001 -0.00007 -0.00008 -0.00015 -0.02072 D9 -0.44933 0.00001 -0.00004 -0.00007 -0.00011 -0.44944 D10 2.66843 -0.00017 0.00023 -0.00016 0.00007 2.66850 D11 3.03702 -0.00001 -0.00002 -0.00015 -0.00017 3.03685 D12 -0.12841 -0.00018 0.00025 -0.00024 0.00001 -0.12840 D13 0.01913 0.00033 0.00007 0.00005 0.00013 0.01926 D14 -3.13458 -0.00024 0.00029 0.00002 0.00031 -3.13427 D15 -0.84181 -0.00116 0.00003 0.00004 0.00007 -0.84174 D16 -3.09801 0.00051 -0.00020 0.00015 -0.00006 -3.09807 D17 0.03146 -0.00006 0.00001 0.00011 0.00013 0.03159 D18 2.32424 -0.00099 -0.00025 0.00013 -0.00012 2.32412 D19 -3.12138 0.00009 -0.00009 -0.00007 -0.00016 -3.12154 D20 0.02953 0.00009 -0.00012 -0.00012 -0.00024 0.02929 D21 -0.00557 -0.00009 0.00021 -0.00017 0.00004 -0.00553 D22 -3.13784 -0.00010 0.00017 -0.00022 -0.00004 -3.13788 D23 0.42626 -0.00050 -0.00002 -0.00004 -0.00006 0.42620 D24 -2.91888 -0.00031 -0.00036 0.00000 -0.00037 -2.91925 D25 -2.70362 0.00005 -0.00024 -0.00001 -0.00025 -2.70387 D26 0.23442 0.00024 -0.00058 0.00003 -0.00055 0.23387 D27 -0.00459 0.00008 -0.00019 0.00023 0.00004 -0.00455 D28 3.13286 0.00008 -0.00014 0.00025 0.00011 3.13297 D29 3.12430 -0.00052 0.00004 0.00020 0.00024 3.12453 D30 -0.02144 -0.00052 0.00009 0.00022 0.00030 -0.02114 D31 -2.03937 0.00044 -0.00024 0.00015 -0.00009 -2.03946 D32 1.09808 0.00044 -0.00020 0.00017 -0.00003 1.09805 D33 -0.17381 -0.00051 0.00008 -0.00001 0.00007 -0.17374 D34 2.12975 -0.00056 0.00019 0.00004 0.00023 2.12998 D35 -0.45175 0.00036 -0.00009 0.00006 -0.00003 -0.45178 D36 2.85107 0.00026 -0.00001 0.00011 0.00010 2.85117 D37 2.90229 0.00016 0.00025 0.00003 0.00028 2.90257 D38 -0.07807 0.00006 0.00033 0.00008 0.00041 -0.07766 D39 1.16515 -0.00009 0.00016 0.00009 0.00024 1.16540 D40 -1.81521 -0.00019 0.00023 0.00014 0.00038 -1.81484 D41 -1.10200 0.00026 -0.00001 -0.00005 -0.00006 -1.10206 D42 3.05125 0.00007 0.00008 -0.00008 -0.00001 3.05124 D43 -1.38660 -0.00010 -0.00015 -0.00026 -0.00041 -1.38701 D44 -1.91044 0.00008 -0.00011 -0.00023 -0.00034 -1.91078 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-3.301773D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3771 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4242 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4809 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0921 -DE/DX = 0.0 ! ! R6 R(2,13) 2.3201 -DE/DX = 0.0078 ! ! R7 R(3,4) 1.4868 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4836 -DE/DX = -0.0004 ! ! R10 R(4,10) 1.3409 -DE/DX = 0.0 ! ! R11 R(4,14) 2.5238 -DE/DX = 0.0018 ! ! R12 R(5,6) 1.3769 -DE/DX = 0.0 ! ! R13 R(5,11) 1.091 -DE/DX = 0.0 ! ! R14 R(5,14) 2.0339 -DE/DX = 0.0049 ! ! R15 R(6,12) 1.0856 -DE/DX = 0.0 ! ! R16 R(9,18) 1.08 -DE/DX = 0.0 ! ! R17 R(9,19) 1.0802 -DE/DX = 0.0 ! ! R18 R(10,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(10,17) 1.0806 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4539 -DE/DX = -0.0001 ! ! R21 R(13,15) 1.424 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.761 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 120.967 -DE/DX = -0.0001 ! ! A3 A(6,1,7) 118.8134 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0771 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 120.6935 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.1323 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 115.4852 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 121.0901 -DE/DX = 0.0 ! ! A9 A(4,3,9) 123.4096 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.5735 -DE/DX = 0.0003 ! ! A11 A(3,4,10) 123.7811 -DE/DX = 0.0002 ! ! A12 A(3,4,14) 90.559 -DE/DX = 0.0003 ! ! A13 A(5,4,10) 120.6417 -DE/DX = -0.0005 ! ! A14 A(10,4,14) 122.9455 -DE/DX = -0.001 ! ! A15 A(4,5,6) 120.7266 -DE/DX = -0.0001 ! ! A16 A(4,5,11) 116.9333 -DE/DX = 0.0 ! ! A17 A(6,5,11) 121.2734 -DE/DX = 0.0001 ! ! A18 A(6,5,14) 93.8504 -DE/DX = 0.0009 ! ! A19 A(11,5,14) 96.1046 -DE/DX = -0.0003 ! ! A20 A(1,6,5) 118.4899 -DE/DX = 0.0 ! ! A21 A(1,6,12) 119.5194 -DE/DX = 0.0 ! ! A22 A(5,6,12) 121.3476 -DE/DX = 0.0 ! ! A23 A(3,9,18) 123.6373 -DE/DX = 0.0 ! ! A24 A(3,9,19) 123.3647 -DE/DX = 0.0 ! ! A25 A(18,9,19) 112.9961 -DE/DX = 0.0 ! ! A26 A(4,10,16) 123.5134 -DE/DX = 0.0 ! ! A27 A(4,10,17) 123.4244 -DE/DX = 0.0 ! ! A28 A(16,10,17) 113.0618 -DE/DX = 0.0 ! ! A29 A(14,13,15) 131.8739 -DE/DX = 0.0 ! ! A30 A(4,14,13) 96.6782 -DE/DX = 0.0008 ! ! A31 A(5,14,13) 118.9279 -DE/DX = 0.0006 ! ! D1 D(6,1,2,3) 26.0587 -DE/DX = -0.0002 ! ! D2 D(6,1,2,8) -174.603 -DE/DX = -0.0002 ! ! D3 D(7,1,2,3) -161.8037 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) -2.4655 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1928 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1282 -DE/DX = 0.0001 ! ! D7 D(7,1,6,5) -172.1138 -DE/DX = -0.0001 ! ! D8 D(7,1,6,12) -1.1785 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -25.7448 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 152.8896 -DE/DX = -0.0002 ! ! D11 D(8,2,3,4) 174.0082 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -7.3574 -DE/DX = -0.0002 ! ! D13 D(2,3,4,5) 1.0963 -DE/DX = 0.0003 ! ! D14 D(2,3,4,10) -179.5982 -DE/DX = -0.0002 ! ! D15 D(2,3,4,14) -48.2321 -DE/DX = -0.0012 ! ! D16 D(9,3,4,5) -177.5028 -DE/DX = 0.0005 ! ! D17 D(9,3,4,10) 1.8027 -DE/DX = -0.0001 ! ! D18 D(9,3,4,14) 133.1689 -DE/DX = -0.001 ! ! D19 D(2,3,9,18) -178.8421 -DE/DX = 0.0001 ! ! D20 D(2,3,9,19) 1.6918 -DE/DX = 0.0001 ! ! D21 D(4,3,9,18) -0.3189 -DE/DX = -0.0001 ! ! D22 D(4,3,9,19) -179.785 -DE/DX = -0.0001 ! ! D23 D(3,4,5,6) 24.4231 -DE/DX = -0.0005 ! ! D24 D(3,4,5,11) -167.2396 -DE/DX = -0.0003 ! ! D25 D(10,4,5,6) -154.9061 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) 13.4313 -DE/DX = 0.0002 ! ! D27 D(3,4,10,16) -0.2629 -DE/DX = 0.0001 ! ! D28 D(3,4,10,17) 179.4996 -DE/DX = 0.0001 ! ! D29 D(5,4,10,16) 179.009 -DE/DX = -0.0005 ! ! D30 D(5,4,10,17) -1.2285 -DE/DX = -0.0005 ! ! D31 D(14,4,10,16) -116.8473 -DE/DX = 0.0004 ! ! D32 D(14,4,10,17) 62.9152 -DE/DX = 0.0004 ! ! D33 D(3,4,14,13) -9.9584 -DE/DX = -0.0005 ! ! D34 D(10,4,14,13) 122.0259 -DE/DX = -0.0006 ! ! D35 D(4,5,6,1) -25.8835 -DE/DX = 0.0004 ! ! D36 D(4,5,6,12) 163.3542 -DE/DX = 0.0003 ! ! D37 D(11,5,6,1) 166.2892 -DE/DX = 0.0002 ! ! D38 D(11,5,6,12) -4.4731 -DE/DX = 0.0001 ! ! D39 D(14,5,6,1) 66.7582 -DE/DX = -0.0001 ! ! D40 D(14,5,6,12) -104.0041 -DE/DX = -0.0002 ! ! D41 D(6,5,14,13) -63.1398 -DE/DX = 0.0003 ! ! D42 D(11,5,14,13) 174.8236 -DE/DX = 0.0001 ! ! D43 D(15,13,14,4) -79.4464 -DE/DX = -0.0001 ! ! D44 D(15,13,14,5) -109.4602 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951498 -1.385328 0.418378 2 6 0 -1.685507 -1.811860 0.084009 3 6 0 -0.527296 -0.905247 0.256073 4 6 0 -0.839551 0.547667 0.208602 5 6 0 -2.271043 0.889267 0.020894 6 6 0 -3.259606 0.004855 0.390063 7 1 0 -3.758994 -2.099243 0.582034 8 1 0 -1.456250 -2.877385 0.015387 9 6 0 0.705753 -1.389203 0.467858 10 6 0 0.082166 1.512930 0.337474 11 1 0 -2.502990 1.925149 -0.230803 12 1 0 -4.289050 0.327135 0.511738 13 16 0 -1.786771 -1.161222 -2.140707 14 8 0 -2.191985 0.213448 -1.895843 15 8 0 -0.606726 -1.716898 -2.712060 16 1 0 1.134179 1.317009 0.491522 17 1 0 -0.150138 2.567346 0.294259 18 1 0 1.575495 -0.766410 0.616628 19 1 0 0.932382 -2.444950 0.498869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377122 0.000000 3 C 2.476605 1.480880 0.000000 4 C 2.870678 2.509688 1.486847 0.000000 5 C 2.407238 2.764584 2.513214 1.483608 0.000000 6 C 1.424198 2.423202 2.883011 2.486812 1.376854 7 H 1.090187 2.151735 3.460599 3.958374 3.385272 8 H 2.150443 1.092067 2.193220 3.485489 3.853776 9 C 3.657587 2.458476 1.341446 2.491314 3.775251 10 C 4.196374 3.774009 2.495125 1.340859 2.454948 11 H 3.403212 3.838310 3.485908 2.203988 1.090964 12 H 2.174923 3.396570 3.966727 3.469808 2.151574 13 S 2.820590 2.320118 2.719623 3.055614 3.018533 14 O 2.913513 2.877187 2.941667 2.523780 2.033928 15 O 3.925243 2.998465 3.078132 3.703070 4.126874 16 H 4.899054 4.231610 2.784665 2.137181 3.464101 17 H 4.846303 4.645322 3.493223 2.135821 2.718256 18 H 4.573404 3.465658 2.137992 2.779520 4.229896 19 H 4.026637 2.725116 2.135485 3.489951 4.648376 6 7 8 9 10 6 C 0.000000 7 H 2.171052 0.000000 8 H 3.420494 2.495842 0.000000 9 C 4.203988 4.522295 2.663394 0.000000 10 C 3.666673 5.278457 4.663189 2.971235 0.000000 11 H 2.155336 4.293481 4.921444 4.665736 2.678786 12 H 1.085553 2.484595 4.305819 5.281648 4.532550 13 S 3.151789 3.490396 2.775464 3.615143 4.096998 14 O 2.531539 3.734157 3.707743 4.068471 3.442110 15 O 4.430053 4.575373 3.083406 3.455700 4.495110 16 H 4.586653 5.968426 4.952774 2.740017 1.081133 17 H 4.030426 5.906243 5.606139 4.051786 1.080568 18 H 4.901467 5.498583 3.742885 1.080026 2.739224 19 H 4.856557 4.704831 2.475140 1.080243 4.051386 11 12 13 14 15 11 H 0.000000 12 H 2.508989 0.000000 13 S 3.699512 3.938537 0.000000 14 O 2.408112 3.194848 1.453917 0.000000 15 O 4.797599 5.303815 1.423982 2.627830 0.000000 16 H 3.757737 5.512865 4.647817 4.240369 4.743235 17 H 2.494798 4.711309 4.744454 3.808743 5.253682 18 H 4.959503 5.966551 4.366189 4.633200 4.092149 19 H 5.606422 5.911682 4.001138 4.750094 3.634416 16 17 18 19 16 H 0.000000 17 H 1.803255 0.000000 18 H 2.133318 3.767713 0.000000 19 H 3.767375 5.131942 1.801377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167798 -1.311130 1.560335 2 6 0 0.285997 0.056545 1.450968 3 6 0 -0.722369 0.830206 0.690934 4 6 0 -1.439216 0.076643 -0.371604 5 6 0 -1.064143 -1.352336 -0.507373 6 6 0 -0.528179 -2.043103 0.556257 7 1 0 0.704632 -1.860485 2.333979 8 1 0 0.889643 0.622647 2.163534 9 6 0 -0.972631 2.115617 0.981736 10 6 0 -2.377722 0.615071 -1.163566 11 1 0 -1.408118 -1.870507 -1.403689 12 1 0 -0.496687 -3.128148 0.566757 13 16 0 1.615117 0.036867 -0.450610 14 8 0 0.751509 -0.816156 -1.250865 15 8 0 2.013309 1.395654 -0.601828 16 1 0 -2.697644 1.645477 -1.094557 17 1 0 -2.889627 0.063970 -1.939367 18 1 0 -1.710781 2.712720 0.466897 19 1 0 -0.449032 2.663381 1.751621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002968 1.0911786 0.9280291 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17025 -1.10668 -1.07618 -1.01538 -0.99147 Alpha occ. eigenvalues -- -0.90137 -0.84699 -0.77114 -0.74279 -0.71760 Alpha occ. eigenvalues -- -0.63358 -0.60741 -0.59909 -0.58329 -0.54225 Alpha occ. eigenvalues -- -0.53818 -0.52749 -0.52081 -0.51050 -0.49100 Alpha occ. eigenvalues -- -0.47138 -0.45379 -0.44035 -0.43271 -0.42660 Alpha occ. eigenvalues -- -0.40279 -0.37378 -0.34666 -0.31120 Alpha virt. eigenvalues -- -0.03326 -0.01051 0.02518 0.02822 0.04305 Alpha virt. eigenvalues -- 0.08568 0.10522 0.13497 0.13762 0.15143 Alpha virt. eigenvalues -- 0.16429 0.17575 0.18888 0.19570 0.20673 Alpha virt. eigenvalues -- 0.21098 0.21203 0.21501 0.21841 0.22285 Alpha virt. eigenvalues -- 0.22611 0.22647 0.23739 0.28583 0.29515 Alpha virt. eigenvalues -- 0.30048 0.30758 0.33661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.024443 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.316361 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942010 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.003793 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.927139 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.304387 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832503 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.350579 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.326793 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854372 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836077 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.827504 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.615947 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.614771 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839766 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842625 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840374 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839155 Mulliken charges: 1 1 C -0.024443 2 C -0.316361 3 C 0.057990 4 C -0.003793 5 C 0.072861 6 C -0.304387 7 H 0.138600 8 H 0.167497 9 C -0.350579 10 C -0.326793 11 H 0.145628 12 H 0.163923 13 S 1.172496 14 O -0.615947 15 O -0.614771 16 H 0.160234 17 H 0.157375 18 H 0.159626 19 H 0.160845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114157 2 C -0.148864 3 C 0.057990 4 C -0.003793 5 C 0.218489 6 C -0.140464 9 C -0.030108 10 C -0.009184 13 S 1.172496 14 O -0.615947 15 O -0.614771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7155 Y= -0.9930 Z= 1.6970 Tot= 2.0923 N-N= 3.490027878033D+02 E-N=-6.263409959649D+02 KE=-3.454168552605D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|DP2615|17-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-2.9514977715,-1.3853275621,0.418378 1639|C,-1.6855071873,-1.8118603287,0.0840092902|C,-0.527296374,-0.9052 4679,0.2560728418|C,-0.8395514535,0.5476669395,0.2086018862|C,-2.27104 33045,0.8892671347,0.0208942414|C,-3.2596056279,0.0048546581,0.3900633 613|H,-3.7589938907,-2.0992427516,0.582034411|H,-1.4562497659,-2.87738 52323,0.0153873248|C,0.7057527616,-1.3892033973,0.4678578013|C,0.08216 56681,1.5129297102,0.3374744904|H,-2.5029898698,1.9251491376,-0.230802 7069|H,-4.2890502696,0.3271352683,0.5117382588|S,-1.7867706926,-1.1612 219492,-2.1407066119|O,-2.1919851385,0.2134478123,-1.8958425556|O,-0.6 06725882,-1.7168976255,-2.7120598828|H,1.1341793835,1.3170088759,0.491 5217024|H,-0.1501382222,2.5673464539,0.2942592596|H,1.5754950722,-0.76 64095808,0.6166283543|H,0.9323821147,-2.4449502129,0.4988688697||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0087735|RMSD=7.099e-009|RMSF=1.976e -003|Dipole=-0.3934883,-0.2086986,0.6922771|PG=C01 [X(C8H8O2S1)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 13:09:13 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9514977715,-1.3853275621,0.4183781639 C,0,-1.6855071873,-1.8118603287,0.0840092902 C,0,-0.527296374,-0.90524679,0.2560728418 C,0,-0.8395514535,0.5476669395,0.2086018862 C,0,-2.2710433045,0.8892671347,0.0208942414 C,0,-3.2596056279,0.0048546581,0.3900633613 H,0,-3.7589938907,-2.0992427516,0.582034411 H,0,-1.4562497659,-2.8773852323,0.0153873248 C,0,0.7057527616,-1.3892033973,0.4678578013 C,0,0.0821656681,1.5129297102,0.3374744904 H,0,-2.5029898698,1.9251491376,-0.2308027069 H,0,-4.2890502696,0.3271352683,0.5117382588 S,0,-1.7867706926,-1.1612219492,-2.1407066119 O,0,-2.1919851385,0.2134478123,-1.8958425556 O,0,-0.606725882,-1.7168976255,-2.7120598828 H,0,1.1341793835,1.3170088759,0.4915217024 H,0,-0.1501382222,2.5673464539,0.2942592596 H,0,1.5754950722,-0.7664095808,0.6166283543 H,0,0.9323821147,-2.4449502129,0.4988688697 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3771 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4242 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4809 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0921 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.3201 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.4868 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.3409 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.5238 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3769 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.091 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.0339 frozen, calculate D2E/DX2 analyt! ! R15 R(6,12) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(9,18) 1.08 calculate D2E/DX2 analytically ! ! R17 R(9,19) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(10,17) 1.0806 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4539 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.424 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.761 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.967 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.8134 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0771 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.6935 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.1323 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.4852 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.0901 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 123.4096 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.5735 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 123.7811 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 90.559 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 120.6417 calculate D2E/DX2 analytically ! ! A14 A(10,4,14) 122.9455 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 120.7266 calculate D2E/DX2 analytically ! ! A16 A(4,5,11) 116.9333 calculate D2E/DX2 analytically ! ! A17 A(6,5,11) 121.2734 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 93.8504 calculate D2E/DX2 analytically ! ! A19 A(11,5,14) 96.1046 calculate D2E/DX2 analytically ! ! A20 A(1,6,5) 118.4899 calculate D2E/DX2 analytically ! ! A21 A(1,6,12) 119.5194 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 121.3476 calculate D2E/DX2 analytically ! ! A23 A(3,9,18) 123.6373 calculate D2E/DX2 analytically ! ! A24 A(3,9,19) 123.3647 calculate D2E/DX2 analytically ! ! A25 A(18,9,19) 112.9961 calculate D2E/DX2 analytically ! ! A26 A(4,10,16) 123.5134 calculate D2E/DX2 analytically ! ! A27 A(4,10,17) 123.4244 calculate D2E/DX2 analytically ! ! A28 A(16,10,17) 113.0618 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 131.8739 calculate D2E/DX2 analytically ! ! A30 A(4,14,13) 96.6782 calculate D2E/DX2 analytically ! ! A31 A(5,14,13) 118.9279 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.0587 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.603 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -161.8037 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -2.4655 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1928 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.1282 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.1138 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -1.1785 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -25.7448 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 152.8896 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 174.0082 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -7.3574 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.0963 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.5982 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -48.2321 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -177.5028 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) 1.8027 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 133.1689 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,18) -178.8421 calculate D2E/DX2 analytically ! ! D20 D(2,3,9,19) 1.6918 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,18) -0.3189 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,19) -179.785 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 24.4231 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) -167.2396 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) -154.9061 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) 13.4313 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,16) -0.2629 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,17) 179.4996 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,16) 179.009 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,17) -1.2285 calculate D2E/DX2 analytically ! ! D31 D(14,4,10,16) -116.8473 calculate D2E/DX2 analytically ! ! D32 D(14,4,10,17) 62.9152 calculate D2E/DX2 analytically ! ! D33 D(3,4,14,13) -9.9584 calculate D2E/DX2 analytically ! ! D34 D(10,4,14,13) 122.0259 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -25.8835 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) 163.3542 calculate D2E/DX2 analytically ! ! D37 D(11,5,6,1) 166.2892 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,12) -4.4731 calculate D2E/DX2 analytically ! ! D39 D(14,5,6,1) 66.7582 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,12) -104.0041 calculate D2E/DX2 analytically ! ! D41 D(6,5,14,13) -63.1398 calculate D2E/DX2 analytically ! ! D42 D(11,5,14,13) 174.8236 calculate D2E/DX2 analytically ! ! D43 D(15,13,14,4) -79.4464 calculate D2E/DX2 analytically ! ! D44 D(15,13,14,5) -109.4602 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951498 -1.385328 0.418378 2 6 0 -1.685507 -1.811860 0.084009 3 6 0 -0.527296 -0.905247 0.256073 4 6 0 -0.839551 0.547667 0.208602 5 6 0 -2.271043 0.889267 0.020894 6 6 0 -3.259606 0.004855 0.390063 7 1 0 -3.758994 -2.099243 0.582034 8 1 0 -1.456250 -2.877385 0.015387 9 6 0 0.705753 -1.389203 0.467858 10 6 0 0.082166 1.512930 0.337474 11 1 0 -2.502990 1.925149 -0.230803 12 1 0 -4.289050 0.327135 0.511738 13 16 0 -1.786771 -1.161222 -2.140707 14 8 0 -2.191985 0.213448 -1.895843 15 8 0 -0.606726 -1.716898 -2.712060 16 1 0 1.134179 1.317009 0.491522 17 1 0 -0.150138 2.567346 0.294259 18 1 0 1.575495 -0.766410 0.616628 19 1 0 0.932382 -2.444950 0.498869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377122 0.000000 3 C 2.476605 1.480880 0.000000 4 C 2.870678 2.509688 1.486847 0.000000 5 C 2.407238 2.764584 2.513214 1.483608 0.000000 6 C 1.424198 2.423202 2.883011 2.486812 1.376854 7 H 1.090187 2.151735 3.460599 3.958374 3.385272 8 H 2.150443 1.092067 2.193220 3.485489 3.853776 9 C 3.657587 2.458476 1.341446 2.491314 3.775251 10 C 4.196374 3.774009 2.495125 1.340859 2.454948 11 H 3.403212 3.838310 3.485908 2.203988 1.090964 12 H 2.174923 3.396570 3.966727 3.469808 2.151574 13 S 2.820590 2.320118 2.719623 3.055614 3.018533 14 O 2.913513 2.877187 2.941667 2.523780 2.033928 15 O 3.925243 2.998465 3.078132 3.703070 4.126874 16 H 4.899054 4.231610 2.784665 2.137181 3.464101 17 H 4.846303 4.645322 3.493223 2.135821 2.718256 18 H 4.573404 3.465658 2.137992 2.779520 4.229896 19 H 4.026637 2.725116 2.135485 3.489951 4.648376 6 7 8 9 10 6 C 0.000000 7 H 2.171052 0.000000 8 H 3.420494 2.495842 0.000000 9 C 4.203988 4.522295 2.663394 0.000000 10 C 3.666673 5.278457 4.663189 2.971235 0.000000 11 H 2.155336 4.293481 4.921444 4.665736 2.678786 12 H 1.085553 2.484595 4.305819 5.281648 4.532550 13 S 3.151789 3.490396 2.775464 3.615143 4.096998 14 O 2.531539 3.734157 3.707743 4.068471 3.442110 15 O 4.430053 4.575373 3.083406 3.455700 4.495110 16 H 4.586653 5.968426 4.952774 2.740017 1.081133 17 H 4.030426 5.906243 5.606139 4.051786 1.080568 18 H 4.901467 5.498583 3.742885 1.080026 2.739224 19 H 4.856557 4.704831 2.475140 1.080243 4.051386 11 12 13 14 15 11 H 0.000000 12 H 2.508989 0.000000 13 S 3.699512 3.938537 0.000000 14 O 2.408112 3.194848 1.453917 0.000000 15 O 4.797599 5.303815 1.423982 2.627830 0.000000 16 H 3.757737 5.512865 4.647817 4.240369 4.743235 17 H 2.494798 4.711309 4.744454 3.808743 5.253682 18 H 4.959503 5.966551 4.366189 4.633200 4.092149 19 H 5.606422 5.911682 4.001138 4.750094 3.634416 16 17 18 19 16 H 0.000000 17 H 1.803255 0.000000 18 H 2.133318 3.767713 0.000000 19 H 3.767375 5.131942 1.801377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167798 -1.311130 1.560335 2 6 0 0.285997 0.056545 1.450968 3 6 0 -0.722369 0.830206 0.690934 4 6 0 -1.439216 0.076643 -0.371604 5 6 0 -1.064143 -1.352336 -0.507373 6 6 0 -0.528179 -2.043103 0.556257 7 1 0 0.704632 -1.860485 2.333979 8 1 0 0.889643 0.622647 2.163534 9 6 0 -0.972631 2.115617 0.981736 10 6 0 -2.377722 0.615071 -1.163566 11 1 0 -1.408118 -1.870507 -1.403689 12 1 0 -0.496687 -3.128148 0.566757 13 16 0 1.615117 0.036867 -0.450610 14 8 0 0.751509 -0.816156 -1.250865 15 8 0 2.013309 1.395654 -0.601828 16 1 0 -2.697644 1.645477 -1.094557 17 1 0 -2.889627 0.063970 -1.939367 18 1 0 -1.710781 2.712720 0.466897 19 1 0 -0.449032 2.663381 1.751621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002968 1.0911786 0.9280291 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.0027878033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo optimisation extension.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877349539587E-02 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.94D-01 Max=3.28D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.07D-02 Max=1.08D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.41D-02 Max=2.69D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.53D-03 Max=6.24D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.03D-03 Max=1.97D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.19D-04 Max=4.70D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.74D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.84D-05 Max=4.95D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.19D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 52 RMS=3.00D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=6.62D-07 Max=4.25D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.12D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.17D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.04D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 103.00 Bohr**3. End of Minotr F.D. properties file 721 does 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17025 -1.10668 -1.07618 -1.01538 -0.99147 Alpha occ. eigenvalues -- -0.90137 -0.84699 -0.77114 -0.74279 -0.71760 Alpha occ. eigenvalues -- -0.63358 -0.60741 -0.59909 -0.58329 -0.54225 Alpha occ. eigenvalues -- -0.53818 -0.52749 -0.52081 -0.51050 -0.49100 Alpha occ. eigenvalues -- -0.47138 -0.45379 -0.44035 -0.43271 -0.42660 Alpha occ. eigenvalues -- -0.40279 -0.37378 -0.34666 -0.31120 Alpha virt. eigenvalues -- -0.03326 -0.01051 0.02518 0.02822 0.04305 Alpha virt. eigenvalues -- 0.08568 0.10522 0.13497 0.13762 0.15143 Alpha virt. eigenvalues -- 0.16429 0.17575 0.18888 0.19570 0.20673 Alpha virt. eigenvalues -- 0.21098 0.21203 0.21501 0.21841 0.22285 Alpha virt. eigenvalues -- 0.22611 0.22647 0.23739 0.28583 0.29515 Alpha virt. eigenvalues -- 0.30048 0.30758 0.33661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.024443 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.316361 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942010 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.003793 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.927139 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.304387 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832503 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.350579 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.326793 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854372 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836077 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.827504 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.615947 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.614771 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839766 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842625 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840374 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839155 Mulliken charges: 1 1 C -0.024443 2 C -0.316361 3 C 0.057990 4 C -0.003793 5 C 0.072861 6 C -0.304387 7 H 0.138600 8 H 0.167497 9 C -0.350579 10 C -0.326793 11 H 0.145628 12 H 0.163923 13 S 1.172496 14 O -0.615947 15 O -0.614771 16 H 0.160234 17 H 0.157375 18 H 0.159626 19 H 0.160845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114157 2 C -0.148864 3 C 0.057990 4 C -0.003793 5 C 0.218489 6 C -0.140464 9 C -0.030108 10 C -0.009184 13 S 1.172496 14 O -0.615947 15 O -0.614771 APT charges: 1 1 C 0.242755 2 C -0.537884 3 C 0.099235 4 C -0.008542 5 C 0.220762 6 C -0.671631 7 H 0.159747 8 H 0.184719 9 C -0.427445 10 C -0.394571 11 H 0.151938 12 H 0.211324 13 S 1.190640 14 O -0.506678 15 O -0.666221 16 H 0.163080 17 H 0.215414 18 H 0.159239 19 H 0.214104 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.402502 2 C -0.353165 3 C 0.099235 4 C -0.008542 5 C 0.372700 6 C -0.460306 9 C -0.054103 10 C -0.016077 13 S 1.190640 14 O -0.506678 15 O -0.666221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7155 Y= -0.9930 Z= 1.6970 Tot= 2.0923 N-N= 3.490027878033D+02 E-N=-6.263409959644D+02 KE=-3.454168552511D+01 Exact polarizability: 91.987 11.515 129.008 25.626 4.820 87.998 Approx polarizability: 68.500 18.187 120.682 22.952 4.427 71.613 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -315.1054 -32.8029 -30.7801 -9.9694 -0.0018 0.0141 Low frequencies --- 0.0243 49.3524 92.4771 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 30.5028537 14.5909547 44.1082370 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -315.1052 48.9601 92.3833 Red. masses -- 7.8236 4.1247 6.6202 Frc consts -- 0.4577 0.0058 0.0333 IR Inten -- 23.8224 0.2910 2.0308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.04 0.01 0.03 -0.08 -0.11 0.01 2 6 0.23 0.03 -0.26 0.05 0.01 0.01 -0.03 -0.11 0.07 3 6 0.04 0.03 -0.02 -0.01 -0.01 0.07 0.10 -0.03 -0.01 4 6 0.05 0.04 -0.04 0.08 0.03 -0.02 0.05 0.00 0.00 5 6 0.41 0.13 -0.23 -0.02 0.00 0.06 0.00 -0.01 -0.04 6 6 0.06 0.03 0.03 -0.03 0.01 0.07 -0.06 -0.06 -0.04 7 1 -0.18 0.06 0.13 0.07 0.01 0.00 -0.15 -0.16 0.03 8 1 0.15 -0.01 -0.16 0.08 0.01 -0.02 -0.05 -0.17 0.13 9 6 -0.01 0.00 0.03 -0.15 -0.07 0.21 0.31 0.04 -0.14 10 6 -0.03 -0.02 0.02 0.27 0.12 -0.19 0.04 0.04 0.04 11 1 0.45 0.10 -0.23 -0.07 -0.02 0.09 0.02 0.04 -0.07 12 1 -0.20 0.03 0.06 -0.07 0.01 0.10 -0.09 -0.06 -0.08 13 16 -0.08 -0.03 0.11 -0.03 -0.01 -0.04 -0.02 0.06 0.05 14 8 -0.32 -0.08 0.17 0.00 -0.09 0.02 0.12 -0.12 0.09 15 8 -0.06 -0.02 -0.01 -0.14 0.02 -0.13 -0.39 0.16 -0.09 16 1 -0.16 -0.07 0.12 0.37 0.16 -0.27 0.07 0.05 0.07 17 1 0.03 -0.02 -0.02 0.33 0.15 -0.25 0.01 0.07 0.04 18 1 -0.07 -0.02 0.10 -0.21 -0.09 0.28 0.45 0.13 -0.24 19 1 0.01 0.00 0.02 -0.21 -0.10 0.28 0.38 0.02 -0.17 4 5 6 A A A Frequencies -- 133.3569 163.2386 214.9651 Red. masses -- 6.9424 11.2144 5.4171 Frc consts -- 0.0727 0.1761 0.1475 IR Inten -- 4.3512 0.7394 6.6739 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.05 0.14 0.15 -0.08 -0.05 0.02 0.11 2 6 0.06 -0.03 0.01 0.09 0.15 -0.12 -0.20 0.03 0.27 3 6 0.06 -0.04 -0.01 0.01 0.10 -0.05 -0.05 0.05 0.12 4 6 0.04 -0.07 0.02 -0.01 0.08 -0.02 0.09 0.04 0.03 5 6 -0.01 -0.09 0.11 -0.02 0.07 0.01 0.23 0.07 -0.08 6 6 0.06 -0.06 0.10 0.07 0.12 -0.02 0.20 0.04 -0.08 7 1 0.11 0.00 0.06 0.23 0.17 -0.13 -0.12 0.00 0.14 8 1 0.06 0.00 -0.01 0.14 0.20 -0.20 -0.28 0.02 0.34 9 6 0.17 0.01 -0.14 -0.10 0.07 0.02 -0.01 0.09 0.00 10 6 0.21 -0.03 -0.16 -0.10 0.04 0.06 0.06 0.00 0.05 11 1 -0.09 -0.14 0.17 -0.07 0.05 0.04 0.29 0.12 -0.13 12 1 0.05 -0.06 0.14 0.11 0.12 0.00 0.35 0.04 -0.20 13 16 -0.14 0.02 -0.07 0.12 -0.23 -0.06 -0.10 -0.07 -0.05 14 8 -0.25 0.19 -0.13 0.12 -0.14 -0.15 0.00 -0.04 -0.18 15 8 -0.04 0.03 0.30 -0.41 -0.01 0.42 -0.03 -0.10 -0.06 16 1 0.32 0.01 -0.30 -0.12 0.03 0.07 -0.08 -0.05 0.15 17 1 0.26 -0.04 -0.18 -0.15 0.01 0.11 0.16 0.01 -0.02 18 1 0.21 0.02 -0.20 -0.19 0.02 0.09 0.13 0.11 -0.17 19 1 0.24 0.05 -0.21 -0.10 0.08 0.01 -0.12 0.10 0.06 7 8 9 A A A Frequencies -- 245.3191 278.8049 323.5791 Red. masses -- 4.2757 15.0813 7.6668 Frc consts -- 0.1516 0.6907 0.4730 IR Inten -- 4.7283 33.8676 80.3451 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.01 -0.16 -0.14 -0.02 0.11 0.02 0.06 -0.01 2 6 -0.04 0.03 0.00 -0.05 -0.03 0.07 0.11 0.04 -0.12 3 6 -0.10 0.00 0.04 -0.02 -0.02 0.02 0.06 0.05 -0.10 4 6 -0.12 0.00 0.06 -0.03 -0.02 0.03 0.03 0.02 -0.05 5 6 -0.11 0.01 0.03 0.03 0.00 0.02 -0.07 -0.01 0.04 6 6 0.20 -0.02 -0.14 -0.04 -0.02 0.05 0.00 0.05 0.01 7 1 0.44 -0.01 -0.30 -0.26 -0.02 0.20 -0.02 0.08 0.04 8 1 -0.13 0.04 0.07 -0.09 -0.03 0.09 0.11 0.06 -0.12 9 6 0.00 0.05 -0.10 -0.01 -0.02 0.01 0.13 0.00 0.17 10 6 0.03 0.10 -0.05 0.01 -0.09 -0.06 -0.06 -0.15 -0.07 11 1 -0.23 0.01 0.07 0.15 0.02 -0.03 -0.10 -0.04 0.07 12 1 0.39 -0.01 -0.27 -0.06 -0.01 0.05 0.01 0.04 0.05 13 16 -0.02 -0.04 0.13 0.36 -0.19 0.11 -0.18 -0.02 0.24 14 8 -0.07 0.00 0.11 -0.26 0.56 -0.13 0.19 0.10 -0.30 15 8 -0.02 -0.06 -0.08 -0.25 0.00 -0.27 -0.02 -0.09 -0.11 16 1 0.13 0.13 -0.09 -0.03 -0.10 -0.16 -0.12 -0.16 -0.24 17 1 0.07 0.15 -0.12 0.10 -0.16 -0.08 -0.06 -0.32 0.05 18 1 0.02 0.04 -0.14 0.00 -0.03 -0.02 0.10 0.15 0.40 19 1 0.07 0.12 -0.19 -0.02 -0.01 0.00 0.26 -0.19 0.23 10 11 12 A A A Frequencies -- 330.6201 397.8442 421.5883 Red. masses -- 2.9688 2.5110 2.9286 Frc consts -- 0.1912 0.2342 0.3067 IR Inten -- 16.5963 0.0909 0.8621 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.08 0.06 0.12 -0.05 0.00 0.01 2 6 -0.08 0.01 0.01 -0.02 0.03 -0.05 0.05 0.00 -0.11 3 6 -0.08 0.05 0.04 -0.04 -0.06 -0.11 -0.17 -0.04 0.15 4 6 -0.07 0.05 0.02 -0.11 -0.07 -0.06 -0.16 -0.06 0.17 5 6 0.00 0.06 0.01 0.00 -0.06 0.01 0.07 0.01 -0.02 6 6 0.01 0.01 -0.03 0.16 0.02 -0.01 -0.05 -0.02 0.04 7 1 0.07 0.01 -0.07 -0.29 0.14 0.32 -0.05 0.03 0.03 8 1 -0.08 0.00 0.02 -0.07 0.11 -0.06 0.16 0.00 -0.21 9 6 0.15 0.07 0.16 0.08 -0.08 0.07 0.02 0.04 -0.05 10 6 -0.05 -0.18 -0.16 -0.04 0.12 -0.02 0.05 0.03 -0.02 11 1 0.00 0.07 0.00 0.04 -0.12 0.03 0.24 0.07 -0.11 12 1 0.04 0.01 -0.08 0.43 0.02 -0.10 -0.10 -0.02 0.06 13 16 0.04 0.00 -0.06 0.01 0.00 -0.02 0.01 0.00 0.00 14 8 -0.04 -0.05 0.09 -0.01 -0.01 0.03 0.09 -0.02 -0.09 15 8 0.01 0.02 0.03 0.00 0.01 0.01 0.02 0.01 0.00 16 1 -0.25 -0.24 -0.35 0.19 0.19 0.07 -0.08 -0.02 0.15 17 1 0.16 -0.39 -0.16 -0.19 0.29 -0.03 0.37 0.18 -0.33 18 1 0.24 0.27 0.28 0.05 0.06 0.30 -0.15 -0.03 0.12 19 1 0.32 -0.12 0.19 0.28 -0.24 0.06 0.37 0.19 -0.39 13 14 15 A A A Frequencies -- 450.0019 482.8740 548.2737 Red. masses -- 2.5483 4.1157 3.3516 Frc consts -- 0.3040 0.5654 0.5936 IR Inten -- 6.5370 0.8957 0.9052 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.00 0.04 -0.07 0.16 -0.03 0.17 -0.07 2 6 -0.07 0.01 0.07 0.15 -0.09 0.11 0.08 0.14 0.15 3 6 -0.11 -0.10 -0.01 0.09 -0.15 0.05 0.05 -0.08 0.03 4 6 -0.01 -0.01 -0.14 -0.12 0.14 -0.01 0.06 -0.09 0.01 5 6 0.09 0.01 -0.03 -0.04 0.19 0.02 -0.11 -0.09 -0.17 6 6 -0.08 0.07 0.13 0.04 0.18 -0.02 -0.05 0.14 -0.10 7 1 0.42 -0.01 -0.19 -0.13 -0.19 0.18 -0.11 0.03 -0.11 8 1 -0.11 0.11 0.01 0.15 -0.03 0.05 0.04 0.13 0.17 9 6 0.07 -0.08 0.00 -0.02 -0.16 -0.09 0.05 -0.08 0.01 10 6 -0.07 0.08 -0.02 -0.12 0.00 -0.14 0.06 -0.07 0.04 11 1 0.16 -0.10 0.00 -0.03 0.14 0.04 -0.19 -0.10 -0.12 12 1 -0.35 0.07 0.28 0.09 0.17 -0.23 -0.01 0.14 0.08 13 16 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 14 8 0.01 0.01 -0.02 0.02 -0.02 -0.01 -0.04 0.01 0.06 15 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 1 -0.16 0.03 0.26 -0.27 -0.04 -0.33 -0.21 -0.18 0.32 17 1 -0.02 0.24 -0.17 0.04 -0.19 -0.12 0.34 0.05 -0.23 18 1 0.29 0.11 -0.09 -0.16 -0.38 -0.17 -0.20 -0.18 0.25 19 1 0.03 -0.25 0.15 -0.07 0.07 -0.23 0.30 0.02 -0.23 16 17 18 A A A Frequencies -- 597.2938 599.5232 716.1867 Red. masses -- 1.1442 1.4200 3.2431 Frc consts -- 0.2405 0.3007 0.9801 IR Inten -- 5.8388 5.4633 6.1115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.05 0.02 0.01 0.02 -0.07 2 6 0.05 0.00 -0.05 -0.05 -0.05 -0.02 -0.02 0.03 0.07 3 6 -0.02 0.00 0.03 0.04 0.05 -0.06 0.22 0.06 -0.20 4 6 0.02 0.01 0.00 0.05 0.05 -0.07 -0.22 -0.06 0.18 5 6 -0.05 -0.01 0.02 0.00 0.01 0.07 0.05 0.02 0.02 6 6 0.03 0.00 -0.02 0.03 -0.05 0.02 -0.06 -0.05 0.03 7 1 -0.10 0.02 0.08 0.00 -0.01 0.07 0.10 0.01 -0.13 8 1 0.12 0.00 -0.11 -0.14 -0.05 0.07 -0.22 -0.01 0.27 9 6 0.00 0.01 0.00 -0.02 0.02 0.00 -0.01 -0.04 0.01 10 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.02 -0.03 11 1 -0.14 -0.03 0.06 -0.15 -0.03 0.15 0.42 0.14 -0.20 12 1 0.11 0.00 -0.05 -0.03 -0.05 0.00 -0.01 -0.04 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 -0.31 -0.12 0.29 -0.42 -0.13 0.35 -0.09 -0.01 0.04 17 1 0.31 0.10 -0.28 0.30 0.14 -0.31 0.32 0.13 -0.31 18 1 0.36 0.15 -0.36 -0.34 -0.10 0.31 0.02 -0.03 -0.02 19 1 -0.35 -0.12 0.32 0.24 0.13 -0.25 -0.29 -0.14 0.28 19 20 21 A A A Frequencies -- 785.8211 822.1211 840.6513 Red. masses -- 1.2267 5.3146 3.1189 Frc consts -- 0.4463 2.1164 1.2986 IR Inten -- 104.4366 0.9625 0.5026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 0.14 -0.17 0.24 -0.03 0.03 -0.02 2 6 0.00 -0.01 0.01 -0.10 -0.17 -0.09 -0.13 0.02 -0.13 3 6 0.01 0.01 0.00 0.02 0.13 -0.12 -0.05 -0.11 -0.10 4 6 0.03 0.01 -0.04 -0.03 -0.14 0.09 0.10 0.04 0.11 5 6 -0.02 -0.02 0.02 -0.08 -0.03 -0.19 0.00 0.17 0.08 6 6 -0.06 -0.01 0.02 0.00 0.31 -0.02 -0.04 0.06 0.01 7 1 0.36 -0.05 -0.27 0.18 -0.28 0.09 0.16 0.14 -0.08 8 1 0.34 0.00 -0.30 0.05 -0.04 -0.30 -0.27 0.13 -0.09 9 6 0.00 0.01 0.00 -0.05 0.13 0.01 -0.01 -0.16 -0.08 10 6 0.00 0.00 -0.01 0.09 -0.09 0.05 0.13 -0.02 0.13 11 1 0.42 0.07 -0.20 -0.15 -0.16 -0.08 -0.12 0.26 0.07 12 1 0.50 0.00 -0.27 -0.16 0.28 -0.08 0.15 0.07 -0.27 13 16 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 8 0.01 0.04 0.04 0.00 0.01 0.02 -0.01 -0.01 -0.01 15 8 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.07 -0.02 0.07 0.27 -0.03 0.17 -0.02 -0.08 -0.04 17 1 0.00 0.02 -0.01 0.07 0.08 -0.04 0.29 -0.30 0.20 18 1 -0.06 -0.03 0.05 -0.06 0.26 0.17 0.06 0.04 0.09 19 1 0.02 0.03 -0.03 -0.04 -0.01 0.11 0.20 -0.44 0.00 22 23 24 A A A Frequencies -- 886.6035 918.5544 946.4163 Red. masses -- 2.6766 1.4834 1.5987 Frc consts -- 1.2396 0.7374 0.8437 IR Inten -- 7.3630 2.1728 7.9155 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.10 0.02 0.04 -0.03 0.00 -0.03 2 6 -0.04 0.00 0.00 -0.06 0.01 0.06 0.03 0.01 0.02 3 6 -0.01 -0.01 -0.02 0.04 0.00 -0.03 0.00 0.00 0.00 4 6 0.00 0.02 0.03 -0.03 0.00 0.02 -0.01 -0.04 0.00 5 6 0.01 0.02 0.03 0.06 0.00 -0.02 0.06 0.12 0.06 6 6 0.09 -0.04 -0.08 0.06 -0.03 -0.04 -0.03 0.00 0.00 7 1 -0.22 0.07 0.18 0.38 -0.02 -0.31 -0.03 -0.05 -0.07 8 1 0.31 0.06 -0.35 0.47 0.02 -0.40 0.06 -0.03 0.02 9 6 -0.01 -0.02 -0.02 0.01 -0.02 -0.01 -0.01 0.00 -0.01 10 6 0.01 0.02 0.01 -0.01 0.02 0.00 0.00 -0.13 -0.06 11 1 0.14 0.14 -0.09 -0.42 -0.07 0.20 -0.31 0.08 0.20 12 1 -0.62 -0.04 0.33 -0.24 -0.03 0.16 0.02 0.01 -0.22 13 16 -0.05 0.00 -0.05 0.01 0.00 0.02 -0.01 0.00 -0.01 14 8 0.11 0.15 0.14 -0.03 -0.04 -0.04 0.03 0.03 0.02 15 8 -0.06 -0.16 0.01 0.02 0.05 0.00 -0.01 -0.03 0.00 16 1 -0.06 0.00 -0.08 -0.03 0.02 -0.09 0.45 0.03 0.46 17 1 0.06 -0.09 0.05 0.04 -0.02 -0.02 -0.33 0.43 -0.18 18 1 0.00 0.02 0.04 -0.05 -0.06 0.04 0.02 0.04 0.02 19 1 0.02 -0.11 0.02 -0.02 -0.03 0.02 0.02 -0.04 0.01 25 26 27 A A A Frequencies -- 949.0332 972.8190 985.5185 Red. masses -- 1.5896 1.7927 1.5532 Frc consts -- 0.8436 0.9996 0.8888 IR Inten -- 4.3461 23.1954 16.1498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 0.00 -0.01 -0.12 0.01 0.09 2 6 -0.09 -0.01 -0.11 -0.06 0.01 0.02 0.10 -0.01 -0.05 3 6 0.03 -0.02 0.02 0.00 -0.01 0.00 -0.01 0.00 0.01 4 6 0.00 0.00 0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 5 6 0.01 0.00 -0.02 -0.12 0.04 0.08 -0.05 0.00 0.03 6 6 0.01 0.04 0.01 0.07 0.01 -0.05 0.09 0.01 -0.04 7 1 0.19 0.16 -0.06 -0.15 0.05 0.14 0.50 -0.08 -0.39 8 1 -0.25 0.04 0.01 0.19 0.07 -0.25 -0.37 -0.08 0.40 9 6 0.11 -0.03 0.10 0.03 -0.02 0.01 -0.04 0.00 -0.01 10 6 0.00 -0.02 0.00 0.02 -0.06 -0.02 0.00 -0.02 -0.01 11 1 -0.07 -0.04 0.04 0.57 0.25 -0.32 0.20 0.06 -0.11 12 1 0.01 0.04 0.05 -0.36 0.00 0.10 -0.31 0.00 0.18 13 16 -0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 14 8 0.02 0.02 0.02 -0.06 -0.07 -0.05 0.01 0.01 0.01 15 8 -0.01 -0.03 0.00 0.03 0.09 -0.01 0.00 -0.01 0.00 16 1 0.06 0.00 0.03 0.13 -0.03 0.28 0.03 0.00 0.07 17 1 -0.02 0.03 -0.02 -0.14 0.15 -0.04 -0.05 0.05 -0.01 18 1 -0.09 -0.58 -0.35 -0.05 -0.13 -0.03 0.08 0.15 0.01 19 1 -0.28 0.50 -0.08 -0.04 0.07 -0.02 0.11 -0.08 -0.03 28 29 30 A A A Frequencies -- 1030.0420 1038.8161 1130.7183 Red. masses -- 1.3871 1.3587 1.6173 Frc consts -- 0.8671 0.8639 1.2183 IR Inten -- 19.4004 125.9450 7.0626 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.13 2 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.07 0.05 0.03 3 6 0.04 0.02 -0.04 0.01 0.01 -0.02 -0.03 0.00 -0.04 4 6 -0.02 -0.01 0.02 0.04 0.01 -0.03 0.01 0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.13 -0.04 7 1 -0.02 0.01 0.02 -0.02 0.00 0.01 0.14 0.08 0.12 8 1 0.06 0.00 -0.06 0.03 0.00 -0.03 -0.25 0.60 -0.14 9 6 -0.10 -0.05 0.10 -0.05 -0.02 0.05 0.01 0.01 0.02 10 6 0.05 0.02 -0.05 -0.11 -0.04 0.10 0.00 -0.01 0.00 11 1 -0.03 0.00 0.01 0.05 0.01 -0.02 -0.28 0.47 -0.23 12 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.12 -0.12 -0.26 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 16 1 -0.22 -0.08 0.19 0.45 0.16 -0.40 0.01 0.00 -0.01 17 1 -0.20 -0.09 0.20 0.44 0.17 -0.41 -0.03 0.03 -0.01 18 1 0.43 0.16 -0.42 0.20 0.08 -0.20 0.00 -0.02 -0.02 19 1 0.43 0.18 -0.42 0.21 0.09 -0.20 -0.05 0.08 -0.01 31 32 33 A A A Frequencies -- 1150.9357 1184.1680 1187.3708 Red. masses -- 1.4414 1.2506 5.1025 Frc consts -- 1.1249 1.0332 4.2384 IR Inten -- 17.3377 22.3968 172.0248 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 2 6 -0.05 -0.03 -0.03 -0.01 0.03 0.01 0.00 0.00 0.02 3 6 0.06 -0.01 0.06 0.03 0.00 0.04 -0.03 0.00 -0.04 4 6 0.01 0.09 0.04 -0.01 -0.03 -0.02 0.01 0.03 0.01 5 6 -0.02 -0.04 -0.08 -0.02 0.01 -0.02 -0.03 -0.01 0.02 6 6 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.02 0.00 0.01 7 1 0.18 0.46 0.22 0.24 0.56 0.25 -0.22 -0.55 -0.23 8 1 0.06 -0.24 0.06 0.10 -0.17 0.07 -0.07 0.31 -0.18 9 6 -0.03 -0.02 -0.04 -0.01 0.00 -0.01 0.01 0.00 0.02 10 6 -0.02 -0.04 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 -0.18 0.33 -0.21 0.09 -0.22 0.06 -0.02 0.23 -0.12 12 1 0.30 0.00 0.45 -0.34 -0.03 -0.57 0.19 0.01 0.37 13 16 0.00 0.01 0.00 0.02 0.04 0.01 0.11 0.22 0.04 14 8 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.11 -0.11 -0.11 15 8 0.00 -0.01 0.00 -0.02 -0.07 0.01 -0.09 -0.31 0.03 16 1 0.07 0.01 0.07 -0.03 0.00 -0.03 0.03 0.00 0.04 17 1 -0.14 0.18 -0.08 0.02 -0.03 0.01 0.01 0.01 -0.01 18 1 0.01 0.08 0.05 0.01 0.04 0.02 0.01 -0.03 -0.03 19 1 0.10 -0.19 0.02 0.03 -0.03 0.00 -0.01 0.07 -0.04 34 35 36 A A A Frequencies -- 1248.7430 1307.3487 1328.9156 Red. masses -- 1.3840 1.3158 1.2287 Frc consts -- 1.2715 1.3250 1.2785 IR Inten -- 0.4250 13.6231 21.9084 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.04 0.02 0.02 -0.01 0.03 2 6 0.03 0.01 0.02 -0.05 0.05 -0.05 0.02 0.02 0.02 3 6 -0.09 0.01 -0.08 0.03 0.02 0.04 -0.06 0.04 -0.04 4 6 0.00 -0.10 -0.05 0.02 0.04 0.04 -0.02 0.07 0.01 5 6 0.01 0.02 0.03 0.02 -0.09 0.00 -0.01 -0.01 -0.03 6 6 0.00 0.01 0.01 0.03 0.01 0.05 -0.01 -0.04 -0.02 7 1 0.03 0.04 0.02 -0.16 -0.37 -0.15 0.02 -0.01 0.03 8 1 0.27 -0.57 0.26 0.04 -0.16 0.06 0.07 -0.12 0.08 9 6 0.02 0.01 0.03 -0.01 0.00 -0.01 0.00 0.03 0.01 10 6 0.01 0.03 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.02 11 1 -0.23 0.57 -0.21 -0.07 0.15 -0.10 0.06 -0.18 0.05 12 1 0.00 0.01 0.01 -0.21 -0.01 -0.38 0.02 -0.03 0.03 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 -0.01 -0.07 -0.21 -0.05 -0.24 0.32 0.09 0.37 17 1 0.10 -0.12 0.05 -0.21 0.33 -0.09 0.20 -0.34 0.09 18 1 -0.02 -0.09 -0.06 -0.08 -0.26 -0.19 -0.14 -0.41 -0.32 19 1 -0.07 0.13 -0.01 0.22 -0.33 0.08 0.25 -0.36 0.11 37 38 39 A A A Frequencies -- 1345.6506 1373.4311 1425.3243 Red. masses -- 1.3893 2.3226 4.2216 Frc consts -- 1.4822 2.5813 5.0530 IR Inten -- 4.2133 21.8901 22.4922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.04 0.01 0.05 0.15 0.08 0.21 2 6 0.05 -0.04 0.04 0.03 0.04 0.02 -0.10 0.16 -0.12 3 6 -0.05 0.03 -0.04 -0.14 -0.02 -0.15 0.11 -0.01 0.12 4 6 0.02 -0.07 0.00 0.04 0.18 0.12 -0.02 -0.14 -0.07 5 6 -0.01 0.08 0.01 -0.02 -0.02 -0.05 -0.04 0.20 -0.04 6 6 -0.03 0.00 -0.05 -0.02 -0.05 -0.03 -0.11 -0.18 -0.16 7 1 0.11 0.25 0.11 0.02 -0.04 0.03 -0.10 -0.43 -0.04 8 1 -0.04 0.14 -0.04 0.20 -0.37 0.18 0.10 -0.36 0.19 9 6 0.00 0.05 0.02 0.04 -0.07 0.01 -0.01 -0.02 -0.02 10 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.01 0.01 0.01 11 1 0.08 -0.14 0.09 0.16 -0.40 0.12 0.10 -0.32 0.16 12 1 0.15 0.01 0.27 0.00 -0.05 -0.01 0.18 -0.13 0.34 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.31 -0.10 -0.38 -0.08 -0.06 -0.11 -0.06 -0.03 -0.09 17 1 -0.21 0.37 -0.07 -0.21 0.36 -0.07 0.01 -0.02 0.01 18 1 -0.11 -0.31 -0.25 0.08 0.14 0.13 0.05 0.09 0.08 19 1 0.20 -0.26 0.10 -0.27 0.35 -0.12 0.01 -0.02 0.00 40 41 42 A A A Frequencies -- 1533.4966 1642.6227 1759.5610 Red. masses -- 10.0235 8.9519 9.9161 Frc consts -- 13.8878 14.2312 18.0883 IR Inten -- 166.9556 37.5214 0.9097 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.44 0.10 0.04 0.43 -0.02 0.00 -0.02 -0.01 2 6 0.03 -0.41 -0.02 0.03 -0.42 0.05 0.03 -0.04 0.03 3 6 -0.02 0.02 0.02 -0.02 -0.02 -0.03 -0.08 0.56 0.16 4 6 -0.02 0.05 0.01 -0.02 -0.03 -0.03 -0.28 0.10 -0.26 5 6 0.24 -0.23 0.28 -0.18 0.26 -0.28 0.00 -0.03 -0.01 6 6 -0.23 0.09 -0.41 0.16 -0.22 0.31 0.02 -0.01 0.03 7 1 -0.05 0.22 0.02 -0.18 -0.17 -0.21 0.00 -0.01 0.03 8 1 -0.17 -0.09 -0.03 -0.13 -0.02 -0.12 -0.04 0.11 -0.02 9 6 -0.02 0.02 -0.01 -0.02 0.07 0.01 0.08 -0.44 -0.10 10 6 -0.02 0.02 -0.02 0.05 -0.03 0.04 0.21 -0.11 0.18 11 1 0.06 0.04 0.17 -0.02 -0.15 -0.10 -0.05 0.05 -0.05 12 1 -0.16 0.12 -0.12 -0.12 -0.16 -0.25 -0.01 -0.02 0.00 13 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.07 -0.05 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.03 0.04 0.01 -0.05 -0.03 0.04 -0.15 -0.01 17 1 -0.01 -0.01 0.01 0.01 0.02 0.02 0.09 0.05 0.12 18 1 -0.01 0.04 -0.02 -0.05 0.01 -0.04 0.16 -0.13 0.12 19 1 0.01 -0.04 0.02 0.02 0.00 0.03 -0.10 -0.14 -0.17 43 44 45 A A A Frequencies -- 1764.2094 2723.7834 2726.7665 Red. masses -- 9.7838 1.0946 1.0949 Frc consts -- 17.9415 4.7848 4.7965 IR Inten -- 3.1116 37.9986 39.7059 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.06 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 -0.11 0.37 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.40 -0.26 0.32 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.02 0.02 -0.03 8 1 -0.05 0.04 -0.04 -0.02 -0.02 -0.02 0.08 0.07 0.09 9 6 0.06 -0.30 -0.06 -0.01 0.00 -0.01 0.06 0.00 0.06 10 6 -0.32 0.19 -0.27 -0.01 -0.08 -0.04 0.00 -0.01 -0.01 11 1 0.05 -0.09 0.01 -0.04 -0.06 -0.11 0.00 0.00 -0.01 12 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.24 0.02 -0.24 0.68 0.01 -0.04 0.12 0.00 17 1 -0.10 -0.15 -0.17 0.33 0.30 0.48 0.06 0.05 0.08 18 1 0.12 -0.09 0.08 0.08 -0.07 0.06 -0.47 0.43 -0.31 19 1 -0.10 -0.05 -0.12 0.05 0.06 0.08 -0.30 -0.37 -0.46 46 47 48 A A A Frequencies -- 2739.2752 2742.1236 2751.1840 Red. masses -- 1.0727 1.0699 1.0736 Frc consts -- 4.7423 4.7401 4.7880 IR Inten -- 120.2187 18.6807 109.4403 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.03 -0.03 -0.03 0.02 -0.04 2 6 -0.01 -0.02 -0.02 0.02 0.03 0.03 -0.03 -0.03 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 -0.06 -0.01 -0.01 -0.03 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 7 1 -0.11 0.12 -0.17 0.31 -0.32 0.46 0.33 -0.35 0.49 8 1 0.19 0.18 0.22 -0.35 -0.32 -0.41 0.37 0.35 0.43 9 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.28 0.41 0.72 0.13 0.20 0.35 -0.01 -0.01 -0.02 12 1 0.00 -0.19 0.00 0.00 0.00 0.00 -0.01 0.26 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.10 0.00 -0.02 0.05 0.00 0.00 -0.01 0.00 17 1 0.03 0.03 0.05 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.04 -0.03 0.02 -0.06 0.05 -0.04 0.06 -0.05 0.04 19 1 0.02 0.03 0.03 -0.03 -0.04 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2768.8162 2779.6834 2787.4540 Red. masses -- 1.0751 1.0549 1.0545 Frc consts -- 4.8562 4.8023 4.8272 IR Inten -- 212.3941 229.3961 115.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.11 0.12 -0.17 0.00 0.00 0.00 -0.02 0.03 -0.04 8 1 -0.06 -0.06 -0.07 0.00 0.00 -0.01 -0.04 -0.03 -0.04 9 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.05 0.01 10 6 0.01 0.00 0.01 0.04 -0.02 0.03 -0.02 0.01 -0.02 11 1 0.06 0.08 0.15 -0.01 -0.02 -0.03 0.01 0.02 0.04 12 1 -0.02 0.93 -0.02 0.00 -0.09 0.00 0.00 0.09 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.10 0.01 -0.16 0.53 0.04 0.11 -0.34 -0.02 17 1 -0.05 -0.05 -0.07 -0.29 -0.31 -0.44 0.19 0.20 0.28 18 1 -0.02 0.02 -0.02 0.25 -0.20 0.18 0.39 -0.31 0.27 19 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.30 -0.31 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1387.945571653.937441944.70324 X 0.99232 -0.09705 0.07665 Y 0.09609 0.99524 0.01610 Z -0.07785 -0.00861 0.99693 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06240 0.05237 0.04454 Rotational constants (GHZ): 1.30030 1.09118 0.92803 1 imaginary frequencies ignored. Zero-point vibrational energy 344660.8 (Joules/Mol) 82.37592 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.44 132.92 191.87 234.86 309.29 (Kelvin) 352.96 401.14 465.56 475.69 572.41 606.57 647.45 694.75 788.84 859.37 862.58 1030.43 1130.62 1182.85 1209.51 1275.62 1321.59 1361.68 1365.45 1399.67 1417.94 1482.00 1494.62 1626.85 1655.94 1703.75 1708.36 1796.66 1880.98 1912.01 1936.09 1976.06 2050.72 2206.36 2363.36 2531.61 2538.30 3918.91 3923.20 3941.20 3945.30 3958.34 3983.70 3999.34 4010.52 Zero-point correction= 0.131274 (Hartree/Particle) Thermal correction to Energy= 0.141671 Thermal correction to Enthalpy= 0.142615 Thermal correction to Gibbs Free Energy= 0.095200 Sum of electronic and zero-point Energies= 0.140048 Sum of electronic and thermal Energies= 0.150444 Sum of electronic and thermal Enthalpies= 0.151388 Sum of electronic and thermal Free Energies= 0.103973 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.900 38.926 99.794 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.880 Vibrational 87.122 32.964 28.649 Vibration 1 0.595 1.978 4.859 Vibration 2 0.602 1.955 3.609 Vibration 3 0.613 1.920 2.897 Vibration 4 0.623 1.888 2.512 Vibration 5 0.645 1.818 2.001 Vibration 6 0.660 1.771 1.764 Vibration 7 0.679 1.713 1.541 Vibration 8 0.708 1.628 1.292 Vibration 9 0.713 1.614 1.257 Vibration 10 0.764 1.475 0.971 Vibration 11 0.784 1.423 0.887 Vibration 12 0.809 1.361 0.796 Vibration 13 0.839 1.288 0.702 Vibration 14 0.904 1.143 0.548 Vibration 15 0.955 1.038 0.454 Vibration 16 0.958 1.033 0.450 Q Log10(Q) Ln(Q) Total Bot 0.162673D-43 -43.788684 -100.827171 Total V=0 0.391931D+17 16.593209 38.207277 Vib (Bot) 0.251237D-57 -57.599917 -132.628710 Vib (Bot) 1 0.422269D+01 0.625590 1.440474 Vib (Bot) 2 0.222463D+01 0.347258 0.799591 Vib (Bot) 3 0.152742D+01 0.183958 0.423578 Vib (Bot) 4 0.123722D+01 0.092448 0.212868 Vib (Bot) 5 0.922089D+00 -0.035227 -0.081113 Vib (Bot) 6 0.797334D+00 -0.098360 -0.226482 Vib (Bot) 7 0.690027D+00 -0.161134 -0.371025 Vib (Bot) 8 0.579700D+00 -0.236797 -0.545245 Vib (Bot) 9 0.564923D+00 -0.248011 -0.571065 Vib (Bot) 10 0.448711D+00 -0.348033 -0.801376 Vib (Bot) 11 0.415989D+00 -0.380918 -0.877097 Vib (Bot) 12 0.381081D+00 -0.418983 -0.964744 Vib (Bot) 13 0.345502D+00 -0.461550 -1.062757 Vib (Bot) 14 0.286704D+00 -0.542566 -1.249304 Vib (Bot) 15 0.250689D+00 -0.600864 -1.383540 Vib (Bot) 16 0.249186D+00 -0.603476 -1.389554 Vib (V=0) 0.605308D+03 2.781976 6.405737 Vib (V=0) 1 0.475219D+01 0.676894 1.558606 Vib (V=0) 2 0.278013D+01 0.444065 1.022497 Vib (V=0) 3 0.210717D+01 0.323700 0.745347 Vib (V=0) 4 0.183444D+01 0.263502 0.606737 Vib (V=0) 5 0.154893D+01 0.190031 0.437563 Vib (V=0) 6 0.144114D+01 0.158706 0.365433 Vib (V=0) 7 0.135214D+01 0.131021 0.301686 Vib (V=0) 8 0.126554D+01 0.102276 0.235499 Vib (V=0) 9 0.125441D+01 0.098440 0.226667 Vib (V=0) 10 0.117182D+01 0.068861 0.158558 Vib (V=0) 11 0.115042D+01 0.060857 0.140127 Vib (V=0) 12 0.112867D+01 0.052566 0.121037 Vib (V=0) 13 0.110776D+01 0.044445 0.102339 Vib (V=0) 14 0.107637D+01 0.031961 0.073592 Vib (V=0) 15 0.105933D+01 0.025029 0.057633 Vib (V=0) 16 0.105865D+01 0.024754 0.056998 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.756343D+06 5.878719 13.536250 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010315 0.000009538 -0.000007582 2 6 0.000386679 -0.002378048 0.008136189 3 6 -0.000003106 -0.000009183 0.000017949 4 6 0.000032734 -0.000038709 0.000012704 5 6 -0.000274765 0.002078234 0.005921115 6 6 0.000018066 0.000002022 0.000009576 7 1 0.000004700 -0.000001997 0.000006338 8 1 -0.000004369 0.000005729 -0.000001494 9 6 -0.000011655 0.000008248 -0.000010860 10 6 -0.000009407 0.000007352 -0.000007635 11 1 0.000000747 -0.000003390 0.000011590 12 1 -0.000003215 0.000002402 -0.000010966 13 16 -0.000388030 0.002357041 -0.008080185 14 8 0.000231105 -0.002042732 -0.005986610 15 8 0.000019885 -0.000000565 -0.000017652 16 1 0.000003074 0.000003446 -0.000000779 17 1 0.000002107 0.000003088 0.000004307 18 1 0.000002676 -0.000002475 0.000000527 19 1 0.000003089 -0.000000003 0.000003467 ------------------------------------------------------------------- Cartesian Forces: Max 0.008136189 RMS 0.001975833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007796685 RMS 0.001005410 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00178 0.00817 0.01043 0.01123 0.01195 Eigenvalues --- 0.01716 0.01874 0.01902 0.02185 0.02250 Eigenvalues --- 0.02509 0.02873 0.03033 0.03101 0.04402 Eigenvalues --- 0.04839 0.07052 0.08380 0.08551 0.08601 Eigenvalues --- 0.09104 0.10109 0.10443 0.10679 0.10788 Eigenvalues --- 0.10891 0.11712 0.13523 0.14750 0.16165 Eigenvalues --- 0.17503 0.25571 0.26425 0.26840 0.26900 Eigenvalues --- 0.27345 0.27908 0.27937 0.28059 0.32895 Eigenvalues --- 0.36731 0.37390 0.41934 0.45855 0.51758 Eigenvalues --- 0.55773 0.63786 0.75352 0.766581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 43.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026801 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60238 0.00012 0.00000 0.00002 0.00002 2.60240 R2 2.69134 0.00014 0.00000 -0.00004 -0.00004 2.69131 R3 2.06016 0.00000 0.00000 -0.00001 -0.00001 2.06015 R4 2.79846 -0.00001 0.00000 -0.00005 -0.00005 2.79841 R5 2.06371 -0.00001 0.00000 -0.00002 -0.00002 2.06369 R6 4.38439 0.00780 0.00000 0.00000 0.00000 4.38439 R7 2.80973 0.00006 0.00000 -0.00006 -0.00006 2.80968 R8 2.53497 -0.00001 0.00000 -0.00002 -0.00002 2.53495 R9 2.80361 -0.00036 0.00000 0.00009 0.00009 2.80371 R10 2.53386 0.00001 0.00000 0.00000 0.00000 2.53386 R11 4.76925 0.00182 0.00000 0.00062 0.00062 4.76987 R12 2.60188 0.00001 0.00000 -0.00003 -0.00003 2.60185 R13 2.06162 -0.00001 0.00000 -0.00002 -0.00002 2.06161 R14 3.84357 0.00491 0.00000 0.00000 0.00000 3.84357 R15 2.05140 0.00000 0.00000 0.00002 0.00002 2.05142 R16 2.04095 0.00000 0.00000 0.00000 0.00000 2.04096 R17 2.04136 0.00000 0.00000 0.00000 0.00000 2.04137 R18 2.04305 0.00000 0.00000 0.00001 0.00001 2.04306 R19 2.04198 0.00000 0.00000 0.00001 0.00001 2.04199 R20 2.74750 -0.00006 0.00000 0.00014 0.00014 2.74764 R21 2.69094 0.00002 0.00000 0.00008 0.00008 2.69102 A1 2.09022 0.00011 0.00000 -0.00002 -0.00002 2.09020 A2 2.11127 -0.00006 0.00000 -0.00003 -0.00003 2.11124 A3 2.07369 -0.00004 0.00000 0.00007 0.00007 2.07375 A4 2.09574 -0.00013 0.00000 0.00004 0.00004 2.09578 A5 2.10650 0.00002 0.00000 -0.00004 -0.00004 2.10646 A6 2.02689 0.00010 0.00000 0.00002 0.00002 2.02691 A7 2.01560 -0.00007 0.00000 -0.00005 -0.00005 2.01555 A8 2.11342 0.00003 0.00000 0.00006 0.00006 2.11348 A9 2.15390 0.00004 0.00000 0.00000 0.00000 2.15390 A10 2.01714 0.00031 0.00000 0.00002 0.00002 2.01716 A11 2.16039 0.00020 0.00000 0.00011 0.00011 2.16049 A12 1.58055 0.00029 0.00000 0.00035 0.00035 1.58090 A13 2.10559 -0.00052 0.00000 -0.00013 -0.00013 2.10547 A14 2.14580 -0.00097 0.00000 -0.00033 -0.00033 2.14547 A15 2.10708 -0.00006 0.00000 0.00000 0.00000 2.10708 A16 2.04087 0.00003 0.00000 -0.00004 -0.00004 2.04083 A17 2.11662 0.00007 0.00000 -0.00002 -0.00002 2.11660 A18 1.63800 0.00093 0.00000 0.00010 0.00010 1.63810 A19 1.67734 -0.00029 0.00000 -0.00008 -0.00008 1.67726 A20 2.06804 0.00003 0.00000 -0.00001 -0.00001 2.06803 A21 2.08601 0.00001 0.00000 0.00002 0.00002 2.08603 A22 2.11792 -0.00002 0.00000 -0.00004 -0.00004 2.11787 A23 2.15788 0.00000 0.00000 0.00003 0.00003 2.15791 A24 2.15312 0.00000 0.00000 0.00003 0.00003 2.15315 A25 1.97215 0.00000 0.00000 -0.00006 -0.00006 1.97210 A26 2.15572 0.00000 0.00000 0.00003 0.00003 2.15574 A27 2.15416 0.00000 0.00000 0.00003 0.00003 2.15419 A28 1.97330 0.00000 0.00000 -0.00005 -0.00005 1.97325 A29 2.30163 -0.00002 0.00000 -0.00042 -0.00042 2.30121 A30 1.68735 0.00080 0.00000 -0.00062 -0.00062 1.68674 A31 2.07568 0.00055 0.00000 -0.00068 -0.00068 2.07500 D1 0.45481 -0.00019 0.00000 0.00009 0.00009 0.45490 D2 -3.04740 -0.00016 0.00000 0.00017 0.00017 -3.04722 D3 -2.82401 -0.00006 0.00000 0.00022 0.00022 -2.82378 D4 -0.04303 -0.00003 0.00000 0.00031 0.00031 -0.04272 D5 0.00337 0.00001 0.00000 -0.00004 -0.00004 0.00333 D6 2.98675 0.00011 0.00000 -0.00025 -0.00025 2.98650 D7 -3.00395 -0.00011 0.00000 -0.00016 -0.00016 -3.00411 D8 -0.02057 -0.00001 0.00000 -0.00037 -0.00037 -0.02094 D9 -0.44933 0.00001 0.00000 -0.00012 -0.00012 -0.44945 D10 2.66843 -0.00017 0.00000 0.00003 0.00003 2.66846 D11 3.03702 -0.00001 0.00000 -0.00018 -0.00018 3.03684 D12 -0.12841 -0.00018 0.00000 -0.00004 -0.00004 -0.12845 D13 0.01913 0.00033 0.00000 0.00011 0.00011 0.01924 D14 -3.13458 -0.00024 0.00000 0.00018 0.00018 -3.13440 D15 -0.84181 -0.00116 0.00000 0.00011 0.00011 -0.84170 D16 -3.09801 0.00051 0.00000 -0.00004 -0.00004 -3.09805 D17 0.03146 -0.00006 0.00000 0.00003 0.00003 0.03149 D18 2.32424 -0.00099 0.00000 -0.00004 -0.00004 2.32419 D19 -3.12138 0.00009 0.00000 -0.00009 -0.00009 -3.12148 D20 0.02953 0.00009 0.00000 -0.00018 -0.00018 0.02934 D21 -0.00557 -0.00009 0.00000 0.00006 0.00006 -0.00550 D22 -3.13784 -0.00010 0.00000 -0.00003 -0.00003 -3.13787 D23 0.42626 -0.00050 0.00000 -0.00009 -0.00009 0.42617 D24 -2.91888 -0.00031 0.00000 -0.00038 -0.00038 -2.91927 D25 -2.70362 0.00005 0.00000 -0.00016 -0.00016 -2.70378 D26 0.23442 0.00024 0.00000 -0.00045 -0.00045 0.23397 D27 -0.00459 0.00008 0.00000 0.00005 0.00005 -0.00454 D28 3.13286 0.00008 0.00000 0.00010 0.00010 3.13296 D29 3.12430 -0.00052 0.00000 0.00012 0.00012 3.12442 D30 -0.02144 -0.00052 0.00000 0.00018 0.00018 -0.02126 D31 -2.03937 0.00044 0.00000 -0.00027 -0.00027 -2.03964 D32 1.09808 0.00044 0.00000 -0.00021 -0.00021 1.09787 D33 -0.17381 -0.00051 0.00000 0.00004 0.00004 -0.17377 D34 2.12975 -0.00056 0.00000 0.00029 0.00028 2.13004 D35 -0.45175 0.00036 0.00000 0.00006 0.00006 -0.45169 D36 2.85107 0.00026 0.00000 0.00027 0.00027 2.85134 D37 2.90229 0.00016 0.00000 0.00037 0.00037 2.90267 D38 -0.07807 0.00006 0.00000 0.00058 0.00058 -0.07749 D39 1.16515 -0.00009 0.00000 0.00041 0.00041 1.16556 D40 -1.81521 -0.00019 0.00000 0.00062 0.00062 -1.81459 D41 -1.10200 0.00026 0.00000 -0.00019 -0.00019 -1.10219 D42 3.05125 0.00007 0.00000 -0.00017 -0.00017 3.05107 D43 -1.38660 -0.00010 0.00000 -0.00054 -0.00054 -1.38714 D44 -1.91044 0.00008 0.00000 -0.00038 -0.00038 -1.91082 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001461 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-6.350327D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3771 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4242 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4809 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0921 -DE/DX = 0.0 ! ! R6 R(2,13) 2.3201 -DE/DX = 0.0078 ! ! R7 R(3,4) 1.4868 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4836 -DE/DX = -0.0004 ! ! R10 R(4,10) 1.3409 -DE/DX = 0.0 ! ! R11 R(4,14) 2.5238 -DE/DX = 0.0018 ! ! R12 R(5,6) 1.3769 -DE/DX = 0.0 ! ! R13 R(5,11) 1.091 -DE/DX = 0.0 ! ! R14 R(5,14) 2.0339 -DE/DX = 0.0049 ! ! R15 R(6,12) 1.0856 -DE/DX = 0.0 ! ! R16 R(9,18) 1.08 -DE/DX = 0.0 ! ! R17 R(9,19) 1.0802 -DE/DX = 0.0 ! ! R18 R(10,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(10,17) 1.0806 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4539 -DE/DX = -0.0001 ! ! R21 R(13,15) 1.424 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.761 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 120.967 -DE/DX = -0.0001 ! ! A3 A(6,1,7) 118.8134 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0771 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 120.6935 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.1323 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 115.4852 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 121.0901 -DE/DX = 0.0 ! ! A9 A(4,3,9) 123.4096 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.5735 -DE/DX = 0.0003 ! ! A11 A(3,4,10) 123.7811 -DE/DX = 0.0002 ! ! A12 A(3,4,14) 90.559 -DE/DX = 0.0003 ! ! A13 A(5,4,10) 120.6417 -DE/DX = -0.0005 ! ! A14 A(10,4,14) 122.9455 -DE/DX = -0.001 ! ! A15 A(4,5,6) 120.7266 -DE/DX = -0.0001 ! ! A16 A(4,5,11) 116.9333 -DE/DX = 0.0 ! ! A17 A(6,5,11) 121.2734 -DE/DX = 0.0001 ! ! A18 A(6,5,14) 93.8504 -DE/DX = 0.0009 ! ! A19 A(11,5,14) 96.1046 -DE/DX = -0.0003 ! ! A20 A(1,6,5) 118.4899 -DE/DX = 0.0 ! ! A21 A(1,6,12) 119.5194 -DE/DX = 0.0 ! ! A22 A(5,6,12) 121.3476 -DE/DX = 0.0 ! ! A23 A(3,9,18) 123.6373 -DE/DX = 0.0 ! ! A24 A(3,9,19) 123.3647 -DE/DX = 0.0 ! ! A25 A(18,9,19) 112.9961 -DE/DX = 0.0 ! ! A26 A(4,10,16) 123.5134 -DE/DX = 0.0 ! ! A27 A(4,10,17) 123.4244 -DE/DX = 0.0 ! ! A28 A(16,10,17) 113.0618 -DE/DX = 0.0 ! ! A29 A(14,13,15) 131.8739 -DE/DX = 0.0 ! ! A30 A(4,14,13) 96.6782 -DE/DX = 0.0008 ! ! A31 A(5,14,13) 118.9279 -DE/DX = 0.0006 ! ! D1 D(6,1,2,3) 26.0587 -DE/DX = -0.0002 ! ! D2 D(6,1,2,8) -174.603 -DE/DX = -0.0002 ! ! D3 D(7,1,2,3) -161.8037 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) -2.4655 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1928 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1282 -DE/DX = 0.0001 ! ! D7 D(7,1,6,5) -172.1138 -DE/DX = -0.0001 ! ! D8 D(7,1,6,12) -1.1785 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -25.7448 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 152.8896 -DE/DX = -0.0002 ! ! D11 D(8,2,3,4) 174.0082 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -7.3574 -DE/DX = -0.0002 ! ! D13 D(2,3,4,5) 1.0963 -DE/DX = 0.0003 ! ! D14 D(2,3,4,10) -179.5982 -DE/DX = -0.0002 ! ! D15 D(2,3,4,14) -48.2321 -DE/DX = -0.0012 ! ! D16 D(9,3,4,5) -177.5028 -DE/DX = 0.0005 ! ! D17 D(9,3,4,10) 1.8027 -DE/DX = -0.0001 ! ! D18 D(9,3,4,14) 133.1689 -DE/DX = -0.001 ! ! D19 D(2,3,9,18) -178.8421 -DE/DX = 0.0001 ! ! D20 D(2,3,9,19) 1.6918 -DE/DX = 0.0001 ! ! D21 D(4,3,9,18) -0.3189 -DE/DX = -0.0001 ! ! D22 D(4,3,9,19) -179.785 -DE/DX = -0.0001 ! ! D23 D(3,4,5,6) 24.4231 -DE/DX = -0.0005 ! ! D24 D(3,4,5,11) -167.2396 -DE/DX = -0.0003 ! ! D25 D(10,4,5,6) -154.9061 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) 13.4313 -DE/DX = 0.0002 ! ! D27 D(3,4,10,16) -0.2629 -DE/DX = 0.0001 ! ! D28 D(3,4,10,17) 179.4996 -DE/DX = 0.0001 ! ! D29 D(5,4,10,16) 179.009 -DE/DX = -0.0005 ! ! D30 D(5,4,10,17) -1.2285 -DE/DX = -0.0005 ! ! D31 D(14,4,10,16) -116.8473 -DE/DX = 0.0004 ! ! D32 D(14,4,10,17) 62.9152 -DE/DX = 0.0004 ! ! D33 D(3,4,14,13) -9.9584 -DE/DX = -0.0005 ! ! D34 D(10,4,14,13) 122.0259 -DE/DX = -0.0006 ! ! D35 D(4,5,6,1) -25.8835 -DE/DX = 0.0004 ! ! D36 D(4,5,6,12) 163.3542 -DE/DX = 0.0003 ! ! D37 D(11,5,6,1) 166.2892 -DE/DX = 0.0002 ! ! D38 D(11,5,6,12) -4.4731 -DE/DX = 0.0001 ! ! D39 D(14,5,6,1) 66.7582 -DE/DX = -0.0001 ! ! D40 D(14,5,6,12) -104.0041 -DE/DX = -0.0002 ! ! D41 D(6,5,14,13) -63.1398 -DE/DX = 0.0003 ! ! D42 D(11,5,14,13) 174.8236 -DE/DX = 0.0001 ! ! D43 D(15,13,14,4) -79.4464 -DE/DX = -0.0001 ! ! D44 D(15,13,14,5) -109.4602 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C8H8O2S1|DP2615|17-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.9514977715,-1.3853275621,0.4183781639|C,- 1.6855071873,-1.8118603287,0.0840092902|C,-0.527296374,-0.90524679,0.2 560728418|C,-0.8395514535,0.5476669395,0.2086018862|C,-2.2710433045,0. 8892671347,0.0208942414|C,-3.2596056279,0.0048546581,0.3900633613|H,-3 .7589938907,-2.0992427516,0.582034411|H,-1.4562497659,-2.8773852323,0. 0153873248|C,0.7057527616,-1.3892033973,0.4678578013|C,0.0821656681,1. 5129297102,0.3374744904|H,-2.5029898698,1.9251491376,-0.2308027069|H,- 4.2890502696,0.3271352683,0.5117382588|S,-1.7867706926,-1.1612219492,- 2.1407066119|O,-2.1919851385,0.2134478123,-1.8958425556|O,-0.606725882 ,-1.7168976255,-2.7120598828|H,1.1341793835,1.3170088759,0.4915217024| H,-0.1501382222,2.5673464539,0.2942592596|H,1.5754950722,-0.7664095808 ,0.6166283543|H,0.9323821147,-2.4449502129,0.4988688697||Version=EM64W -G09RevD.01|State=1-A|HF=0.0087735|RMSD=4.532e-010|RMSF=1.976e-003|Zer oPoint=0.1312744|Thermal=0.1416706|Dipole=-0.3934883,-0.2086986,0.6922 771|DipoleDeriv=0.1048912,-0.43691,-0.1725243,-0.2827093,0.6295122,0.1 895644,-0.1111833,0.1226392,-0.0061376,-0.4645596,0.3500304,0.2105073, -0.0650974,-0.392261,0.0588459,0.2639655,-0.3402458,-0.756832,0.133186 6,0.0789681,0.0648453,0.3290271,0.0296397,0.0879876,-0.0733285,0.12617 ,0.1348798,0.0279347,-0.1014488,-0.0113942,-0.1849189,-0.0816085,-0.05 29245,0.0456934,0.0685587,0.0280465,0.2506673,0.5315124,0.1457482,-0.0 012777,0.0563798,0.0942995,-0.0633668,-0.3218329,0.3552389,-0.5268251, -0.2758284,0.0281358,0.0975908,-1.0168529,-0.1309059,0.0493278,0.02662 77,-0.4712141,0.2067282,0.0794823,-0.0498453,0.1374837,0.1349554,-0.05 5622,-0.0408723,0.0047682,0.1375568,0.07735,-0.0306326,0.0156951,-0.01 71188,0.3033411,-0.0399061,-0.009773,0.0423302,0.1734669,-0.4887162,0. 0768749,-0.0445027,-0.0246763,-0.378094,0.0061887,-0.0761648,0.0520444 ,-0.4155262,-0.3856821,-0.1150884,-0.0295356,0.0147569,-0.4091721,0.01 03774,-0.0303985,-0.0670173,-0.3888579,0.0728643,-0.0637467,-0.0004709 ,-0.0611599,0.2795941,-0.0063858,0.0248445,-0.0681407,0.1033564,0.3326 053,-0.0332648,-0.059796,-0.094826,0.1122407,0.0390663,-0.033314,0.038 5921,0.1891269,1.0883043,-0.2839399,-0.8338072,-0.3272337,1.1056574,-0 .1865792,-0.2482823,0.1310364,1.377959,-0.5241747,-0.1204283,-0.048055 7,0.4086457,-0.5138925,0.1841775,-0.0136614,0.3536401,-0.4819663,-0.68 5417,0.3224096,0.7455561,0.0650974,-0.6313581,-0.1943721,0.2564123,-0. 1524735,-0.6818888,0.2463365,0.1614316,0.0199851,-0.0034076,0.0560537, -0.0043968,0.0186617,0.0356218,0.1868496,0.1113323,-0.0448217,-0.00673 83,0.0464227,0.3664453,0.0170745,-0.0070898,-0.0054776,0.1684651,0.263 6707,-0.0484574,0.0258152,0.0977605,0.036712,0.023992,0.0420525,-0.034 1022,0.1773334,0.1594543,-0.0461394,0.0003989,-0.1343459,0.312713,-0.0 40494,0.0064804,-0.012755,0.1701445|Polar=119.0215403,-11.6674502,122. 5059164,-10.4439017,11.3474291,67.4658291|HyperPolar=-123.3176544,86.7 552221,87.658073,-92.9740197,122.1627175,-50.961402,-8.6414731,15.5456 492,-34.4237817,-480.8960111|PG=C01 [X(C8H8O2S1)]|NImag=1||0.66573081, -0.05155571,0.59717982,-0.12232580,-0.00582230,0.18183563,-0.38147569, 0.06766324,0.08924086,0.71149149,0.12680929,-0.10797170,-0.03532017,-0 .06969244,0.53272345,0.04925867,0.01512306,-0.06564045,-0.05294888,0.0 5986100,0.11184305,-0.05945424,-0.00377036,0.00378126,-0.15503382,-0.0 9525948,-0.01044405,0.84332475,-0.01336075,0.01584801,0.00298109,-0.08 829193,-0.13802901,-0.01424739,-0.11524220,0.59507594,0.01120521,-0.00 383139,0.00232449,-0.02581060,-0.01781340,-0.05145219,0.11046754,-0.01 814686,0.17069175,-0.00548800,-0.00043213,0.00002177,0.00434059,-0.020 21474,0.00051932,-0.06706120,0.04597205,0.00227512,0.71254626,-0.00453 456,0.00061655,-0.00112730,-0.01026719,-0.03776468,-0.00246663,0.02505 670,-0.22416507,0.00556224,0.17449791,0.73661181,0.00293337,-0.0042511 2,-0.00301225,-0.00331761,-0.00304564,0.00948877,0.00295048,0.00565477 ,-0.06668520,0.07642818,0.02145761,0.16441714,0.03511400,-0.05518590,- 0.00024416,-0.02493699,0.00124284,0.02067251,-0.01080392,0.02587898,-0 .00664853,-0.22237494,0.05607775,-0.02697433,0.63016455,-0.01098973,-0 .06593191,0.00941669,-0.00617021,-0.00885366,0.00535765,0.03210752,-0. 01658900,0.00258103,0.05638405,-0.07003487,0.00624345,0.11203269,0.596 14757,-0.02885175,0.05649722,0.00848049,0.02238106,0.00007041,-0.03817 419,-0.00473220,0.00057804,0.01046120,-0.01444814,0.00655733,-0.056625 37,-0.02131150,-0.12078991,0.12165799,-0.09201236,0.09348152,-0.003306 21,-0.00599658,0.03815866,-0.00597072,-0.00659033,-0.00143637,0.001536 65,-0.04838266,-0.01843091,0.00906431,-0.26565959,-0.19577986,0.056536 44,0.62218603,-0.00323090,-0.27522729,0.01404996,0.08080189,-0.0284163 2,-0.05578322,-0.00869655,-0.00766556,0.00595478,-0.01613915,0.0028824 4,0.00681373,-0.13391717,-0.22170082,0.00910089,0.04644466,0.62830041, 0.00370042,-0.00892758,-0.06281303,-0.00123201,-0.00718825,0.01328103, 0.00076451,0.00246033,-0.00362515,0.00334079,0.00059978,0.00381584,0.0 7278030,0.07656917,-0.07209337,-0.11659237,-0.06759698,0.18052549,-0.1 3470449,-0.09018751,0.01914606,-0.03825310,-0.01365648,0.00922127,-0.0 0173201,0.00035209,0.00246640,0.00020338,0.00017509,-0.00011815,-0.000 72416,0.00060636,0.00089739,0.00395862,-0.00305665,0.00127248,0.171575 99,-0.08976440,-0.11325853,0.01699969,0.00055584,0.00608725,-0.0000681 3,0.00081356,-0.00076708,-0.00018957,0.00015368,0.00008721,-0.00010335 ,0.00089198,-0.00291699,0.00058311,-0.01825093,-0.03551455,0.00466050, 0.10517091,0.14601132,0.02155526,0.01419244,-0.04751892,0.00816087,0.0 0426681,0.00684423,0.00142115,-0.00150375,0.00550003,0.00015569,0.0000 2752,-0.00031125,-0.00035534,-0.00041917,0.00490371,0.00077539,0.00555 814,0.00602592,-0.03176523,-0.02230710,0.03043876,-0.01547786,0.030071 75,0.00500116,-0.04228995,0.03661671,0.00274209,0.00020389,-0.02223152 ,-0.00172453,-0.00198438,-0.00133004,-0.00027971,-0.00012926,-0.000033 30,0.00030174,-0.00223952,0.00091522,0.00134457,-0.00055693,0.00062031 ,-0.00001016,0.06379183,0.01776652,-0.01841891,-0.00496992,0.03742708, -0.20957003,-0.01202624,-0.01023376,-0.02931331,-0.00383393,-0.0014670 1,-0.00051558,-0.00043944,-0.00066593,0.00004213,0.00059252,0.00093319 ,0.00137623,-0.00114766,0.00039983,0.00078875,0.00006442,-0.04410424,0 .25997593,0.00710153,-0.01107498,0.00256823,0.00037483,-0.00973821,-0. 03404175,-0.00114908,-0.00453787,0.00470413,-0.00108820,0.00067769,0.0 0082453,-0.00095272,0.00031122,0.00255035,0.00329971,0.00292783,0.0050 2750,-0.00025228,-0.00000628,-0.00195199,-0.00515053,0.01661041,0.0288 2362,0.00393577,-0.00726600,-0.00090444,-0.06330584,-0.00942264,-0.010 72792,-0.48762495,0.16756845,-0.07488000,-0.01166849,0.03557305,-0.003 66337,-0.00326155,-0.00046126,0.00110116,0.00129008,0.00525005,-0.0005 3290,-0.00018127,0.00037931,0.00025876,-0.00133766,-0.00061120,-0.0004 8176,0.76390738,-0.00143027,-0.00300310,-0.00079666,-0.01347204,0.0091 8266,-0.00073992,0.16663461,-0.13160149,0.02784742,0.03127279,-0.03027 736,0.00525063,-0.00091695,-0.00363658,0.00148767,0.00124455,0.0019963 0,-0.00062345,-0.00008555,0.00023654,0.00042777,-0.00092267,-0.0008803 5,-0.00023419,-0.13467339,0.48145836,0.00015378,-0.00100535,0.00050168 ,-0.00985691,-0.00075934,0.00511694,-0.07619062,0.02853913,-0.07059183 ,-0.00280640,0.00560830,0.00428574,-0.00027246,-0.00008972,0.00050754, 0.00007222,0.00033107,0.00023444,-0.00006082,0.00016590,-0.00009501,-0 .00031681,-0.00005072,-0.00047539,0.10997839,-0.02202546,0.14737452,0. 00041019,0.00044281,0.00015081,-0.00018404,0.00068675,-0.00114382,0.00 981378,-0.01803129,0.00086046,-0.30244825,-0.24988252,-0.03579674,-0.0 5525534,-0.02040242,-0.00900156,-0.00264395,0.00260205,0.00001736,0.00 001544,-0.00002207,0.00001888,0.00017404,0.00034671,0.00020703,-0.0028 6363,0.00395651,-0.00046666,0.61416586,0.00238051,-0.00323223,-0.00018 660,-0.00191319,-0.00352053,0.00051383,-0.01228055,-0.05163983,-0.0021 2720,-0.24817285,-0.32839294,-0.03481400,-0.02064090,0.00302960,-0.002 29704,0.00284881,0.00517011,-0.00038181,0.00001886,0.00013761,-0.00012 094,-0.00051923,-0.00030195,-0.00021667,-0.00310159,-0.00502728,-0.000 31788,0.20282327,0.64048684,-0.00031619,0.00066938,0.00004411,0.000260 53,0.00016613,0.00069072,0.00073989,-0.00238250,0.00500587,-0.03673650 ,-0.03508558,-0.06245017,-0.00667591,-0.00319418,0.00387297,-0.0008628 7,-0.00026667,0.00109337,0.00001040,0.00002401,-0.00007839,0.00003997, 0.00010545,-0.00007311,-0.00043652,0.00074806,0.00109930,0.07106263,0. 02685365,0.13934139,-0.00205528,-0.00068784,0.00085556,0.00053787,-0.0 0005685,-0.00047592,-0.00291997,-0.00013539,-0.00023911,-0.01707377,0. 02735735,-0.00707408,-0.04103450,0.03822262,-0.00938353,0.00135104,-0. 02224732,0.00573026,0.00012977,-0.00036360,-0.00013433,-0.00000939,0.0 0010146,0.00002954,0.00000585,0.00076948,0.00004051,-0.00172119,0.0005 6817,-0.00035630,0.06367773,0.00023991,-0.00258314,0.00221153,-0.00101 417,0.00033477,0.00132542,0.00050613,0.00040615,0.00014211,0.01385397, -0.01073252,0.00504093,0.03645619,-0.20082238,0.04045756,-0.00688534,- 0.02924493,0.01030857,-0.00007190,-0.00023245,-0.00025274,-0.00004977, -0.00016750,-0.00038361,-0.00024256,-0.00016401,-0.00009169,0.00016453 ,-0.00020687,0.00001106,-0.04289748,0.24673921,0.00173125,0.00218514,0 .00601239,0.00100243,-0.00032552,-0.00024194,-0.00080270,-0.00101258,0 .00094916,-0.00427202,0.00626021,0.00520205,-0.00858768,0.03972475,-0. 04804565,0.00100402,0.01176524,0.00339380,-0.00020691,0.00031127,-0.00 050432,-0.00010020,0.00020628,-0.00066772,0.00009694,0.00024735,-0.000 08954,-0.00059175,-0.00015736,-0.00033766,0.01004245,-0.05395672,0.039 26149,-0.01205955,0.01640375,0.00187241,0.00071680,0.00011432,0.000002 25,0.00002562,-0.00015052,-0.00007478,-0.00130112,-0.00050257,0.001602 86,-0.03733818,-0.00541698,0.00981757,-0.20209689,0.05350866,0.0187953 1,0.00072547,0.00000652,-0.00027762,-0.00005270,0.00011883,0.00000479, 0.00015072,-0.00010716,0.00005466,0.00003579,0.00003707,0.00000868,0.0 0012782,-0.00083909,-0.00011825,0.25134730,0.03006290,-0.02174268,-0.0 0229026,-0.00002108,-0.00297123,0.00056026,-0.00003952,-0.00000860,-0. 00002950,-0.00121632,-0.00113521,0.00141557,-0.01854014,0.00427668,0.0 0285390,0.05261932,-0.04957139,-0.00554507,0.00049370,-0.00058768,-0.0 0008984,0.00039629,-0.00010391,-0.00036545,-0.00007994,0.00008702,-0.0 0005155,-0.00047538,-0.00001449,-0.00017871,-0.00087334,0.00008498,-0. 00016947,-0.06249887,0.07174623,0.00089567,-0.00291794,0.00495796,-0.0 0077166,0.00036681,0.00397566,0.00037604,0.00015047,-0.00030243,0.0003 3996,0.00243627,0.00539744,0.00882042,-0.00069268,0.00644886,0.0208642 7,-0.00171531,-0.04202492,-0.00030334,-0.00010100,-0.00056185,-0.00002 465,-0.00005739,-0.00003743,-0.00016758,0.00004690,-0.00014196,0.00038 977,-0.00034330,-0.00012299,0.00021200,-0.00043107,-0.00165573,-0.0307 1135,0.00389979,0.02674161,-0.00047269,-0.00133838,0.00470289,-0.00464 006,0.00204982,-0.00346202,-0.00063981,0.00115105,-0.00537490,-0.00048 813,-0.00269406,-0.00142267,0.00324195,0.00247774,0.01158400,0.0005110 0,0.00364586,-0.00106585,-0.00097958,-0.00061124,0.00044070,0.00138168 ,-0.00079149,-0.00167119,-0.00258128,-0.00025058,0.00101788,-0.0011286 1,0.00076921,0.00043878,-0.00020712,0.00065268,-0.00043646,-0.00057922 ,0.00021192,0.00029981,0.38192606,-0.02315153,0.02965379,0.00511257,0. 01900304,-0.00570832,-0.03324885,0.00137633,0.00090766,0.00407888,0.00 166103,-0.00155874,0.00146807,0.01779092,-0.00666957,-0.04307008,-0.01 161551,-0.03326726,0.00842645,-0.00043999,-0.00038212,0.00135502,0.000 78367,-0.00237430,0.00869330,-0.00021656,-0.00048404,-0.00073509,-0.00 048537,-0.00032270,0.00060615,-0.00041021,0.00071070,-0.00221400,0.000 35743,0.00008348,0.00057519,-0.28015990,0.44565385,0.02817603,-0.01911 488,-0.02143271,-0.01255834,0.00397037,0.01054937,-0.01380413,-0.00603 955,-0.01479380,-0.00075552,-0.00259717,-0.00343476,-0.00707486,-0.009 03757,0.01053987,0.00472792,0.01929689,-0.00483439,0.00022219,0.000372 87,-0.00167268,-0.00119279,0.00584646,-0.00512067,0.00103147,-0.000278 21,-0.00081655,0.00027448,0.00094608,-0.00027095,0.00013548,-0.0010853 6,-0.00097809,0.00068168,-0.00031309,-0.00086592,-0.17446637,0.1651492 3,0.16267417,-0.00736582,0.00774735,0.00240360,0.00679322,0.00231298,- 0.00986468,-0.00119963,0.00043933,-0.00063717,-0.00211874,-0.00169545, -0.00579005,0.00012678,0.00098847,-0.01673709,-0.00465832,-0.01202179, 0.01038622,0.00009457,0.00008517,-0.00006226,0.00000511,0.00003852,0.0 0019126,0.00069969,0.00065039,-0.00022784,-0.00073904,-0.00052087,-0.0 0103174,-0.00022580,0.00084119,0.00135521,-0.00027150,0.00013020,-0.00 007772,-0.05123942,0.09493106,0.02661808,0.06710035,0.02317651,-0.0338 2048,-0.00074573,-0.01737388,-0.00647345,0.03847929,0.00007036,0.00055 423,-0.00272591,-0.00655244,0.00079202,-0.00670568,-0.01915963,-0.0045 6862,0.04993341,0.01657945,0.04297037,-0.01086338,0.00044379,0.0004887 3,-0.00119466,-0.00029002,0.00009454,-0.00197866,-0.00015296,-0.000282 42,0.00059322,0.00060902,0.00092554,-0.00058996,0.00098121,-0.00452627 ,-0.00304640,-0.00055478,-0.00025689,-0.00136412,0.12733013,-0.3373697 5,-0.08677719,-0.11647767,0.35530114,0.02664146,-0.03236477,-0.0071233 7,-0.01880076,0.00548423,0.03183947,-0.00142981,0.00356746,-0.00582102 ,-0.01534387,-0.00353743,-0.01764521,-0.02302482,-0.00676475,0.0403503 7,0.02844818,0.05059829,-0.02649521,-0.00030600,-0.00015165,-0.0010599 1,-0.00024376,-0.00035995,-0.00288789,-0.00060935,-0.00091710,0.000142 55,0.00037012,0.00026555,-0.00013238,0.00080810,-0.00349059,-0.0027562 9,-0.00104926,0.00018980,-0.00182483,0.01621408,-0.03268434,-0.0440456 3,-0.01300466,0.02771733,0.03680661,0.00515280,-0.00497334,-0.00038031 ,-0.00446155,-0.00117088,0.01321679,-0.00146078,-0.00164156,-0.0003626 8,-0.00019643,0.00098071,-0.00042670,-0.00462811,-0.00079851,0.0025021 4,0.00057501,0.00545576,0.00132433,0.00056200,0.00046546,-0.00032349,- 0.00059050,0.00118989,-0.00015326,0.00130102,-0.00022804,-0.00152727,0 .00096079,-0.00026122,-0.00017302,0.00021646,-0.00064079,0.00016981,0. 00079370,-0.00023027,-0.00023824,-0.32513578,0.18040986,0.14963654,-0. 00709061,-0.00838096,0.00112587,0.33523742,-0.00220171,0.00145833,0.00 038700,0.00085721,0.00143429,-0.00285486,0.00032883,0.00059559,-0.0007 8117,-0.00001228,0.00003143,0.00012535,0.00108622,0.00019657,-0.002109 53,0.00025503,-0.00172408,-0.00075176,-0.00013445,-0.00016308,0.000027 18,0.00034536,-0.00092027,-0.00065716,-0.00024414,0.00062069,0.0000977 2,-0.00003485,-0.00003588,-0.00032200,-0.00001374,0.00010701,0.0003191 8,-0.00039774,0.00007164,0.00006614,0.14778704,-0.08957152,-0.07009444 ,0.02249598,-0.01340889,-0.00781174,-0.17040116,0.10172402,-0.00110963 ,0.00040531,0.00048334,0.00485706,-0.00036734,-0.00657086,0.00021369,0 .00039489,-0.00230268,-0.00053826,-0.00009209,-0.00019624,0.00109718,0 .00077232,0.00074852,0.00079611,-0.00067954,-0.00099810,-0.00001211,-0 .00011721,0.00017164,-0.00021085,-0.00043158,0.00024028,-0.00045144,-0 .00023418,-0.00097531,-0.00003707,-0.00031581,-0.00002051,0.00001006,0 .00017364,0.00009475,-0.00041724,0.00011946,0.00015351,0.15521609,-0.0 8273804,-0.08609404,0.00574374,-0.00138136,0.00006761,-0.16584463,0.08 428386,0.09474717,0.00046694,-0.00085375,-0.00007480,-0.00045327,0.000 27143,0.00058404,-0.00050108,-0.00098870,0.00012329,-0.03585361,-0.008 76720,-0.00649758,-0.00226350,-0.00139318,-0.00088193,0.00056142,0.001 13347,-0.00014872,-0.00004015,-0.00003305,-0.00004374,0.00004157,-0.00 009020,-0.00004780,-0.00037213,-0.00024066,-0.00012250,-0.21413848,0.0 3391549,-0.02502217,0.00005762,0.00005710,-0.00000577,-0.00013765,0.00 006243,0.00014687,0.00038240,0.00024287,-0.00062007,0.00030838,-0.0004 8707,-0.00000831,-0.00044410,0.00002838,0.00020560,0.26091401,-0.00032 987,0.00073193,0.00006369,0.00049572,0.00014737,-0.00032355,-0.0010637 8,-0.00084509,0.00002553,-0.02442340,0.00232199,-0.00347695,-0.0006224 3,-0.00148713,-0.00043831,-0.00071844,-0.00054712,0.00013277,-0.000006 88,-0.00003052,0.00003562,0.00002894,0.00004587,0.00004382,-0.00035406 ,-0.00155202,0.00002572,0.03605747,-0.04058930,0.00512024,0.00006393,- 0.00007435,0.00002054,0.00001371,-0.00006255,0.00005739,-0.00029093,-0 .00009562,-0.00001521,-0.00011722,0.00014506,0.00001950,0.00019272,0.0 0005701,0.00005386,-0.03099999,0.04985543,-0.00021936,0.00024261,0.000 30271,0.00022093,0.00004192,-0.00021042,0.00029981,-0.00020748,-0.0033 9312,-0.00548844,-0.00061437,0.00559788,-0.00149669,-0.00007882,0.0079 0715,-0.00063971,-0.00040841,-0.00033887,-0.00000687,-0.00001076,0.000 02020,-0.00000890,-0.00002597,-0.00006018,-0.00005251,0.00001226,-0.00 010256,-0.02517489,0.00459470,-0.04583209,0.00010568,-0.00011790,-0.00 010358,-0.00021857,-0.00011363,-0.00045755,-0.00021791,-0.00058059,0.0 0014607,0.00041810,0.00056093,0.00087423,0.00016013,0.00010798,0.00004 058,0.03505852,-0.00467675,0.02665456,0.00015448,-0.00019564,-0.000061 42,-0.00014383,-0.00038789,0.00013456,-0.00114425,-0.00077759,-0.00135 518,0.00272704,-0.02307338,-0.00024135,-0.00049143,-0.00164601,0.00059 579,-0.00004698,0.00029998,-0.00004329,0.00000118,0.00002099,0.0000045 6,-0.00006002,-0.00005193,-0.00004215,0.00005808,0.00020098,0.00007617 ,-0.04372845,0.04378812,-0.00082603,-0.00079157,-0.00025478,-0.0001831 5,-0.00000518,-0.00004094,-0.00007417,0.00017709,-0.00002556,0.0001575 4,-0.00014466,0.00019893,-0.00024454,-0.00010090,0.00003900,-0.0000254 9,-0.00923774,0.02151610,-0.00273853,0.05284447,0.00038055,-0.00068121 ,0.00001699,-0.00016563,-0.00020800,0.00045674,-0.00162089,-0.00141624 ,-0.00036548,-0.00682712,-0.03830497,-0.00092273,-0.00233258,-0.000465 53,0.00016528,0.00095236,0.00068652,-0.00017334,-0.00005214,-0.0000502 3,-0.00003037,-0.00005205,-0.00012732,-0.00007334,-0.00026894,0.000286 68,-0.00011191,0.04066118,-0.21560130,0.00759150,-0.00037214,0.0003622 2,-0.00018369,-0.00016350,0.00014564,0.00001850,0.00021536,0.00022775, -0.00061963,0.00041125,-0.00050263,0.00030497,-0.00029859,0.00004028,0 .00022860,0.00877187,-0.00842527,0.00134930,-0.03953271,0.26410971,0.0 0026109,-0.00032906,-0.00016477,-0.00027004,-0.00010886,-0.00048445,-0 .00129263,0.00029111,0.00823278,-0.00013398,-0.00360398,0.00658014,-0. 00000420,-0.00016705,-0.00299771,0.00034199,0.00057812,-0.00017362,0.0 0000117,-0.00000910,0.00004808,0.00001227,-0.00004298,0.00022699,0.000 06980,-0.00011121,-0.00034711,-0.00093570,0.00797298,-0.04138152,-0.00 025756,0.00003387,0.00033054,0.00006537,0.00007339,0.00024757,-0.00028 966,-0.00034343,0.00007237,0.00016834,0.00009353,-0.00047368,0.0001068 4,0.00014955,-0.00001964,-0.00273980,0.00328935,0.00836203,0.00484274, -0.00774979,0.02221984,-0.00012587,0.00001639,-0.00001579,-0.00179314, 0.00108775,-0.00166523,-0.04165222,-0.01214658,-0.00812055,-0.00137118 ,0.00087487,0.00038589,0.00007144,-0.00024103,-0.00013993,0.00005882,- 0.00016450,0.00002861,-0.00004712,-0.00006322,0.00023573,0.00007309,0. 00000939,0.00003476,-0.15664557,-0.08829923,-0.01975684,-0.00077463,0. 00053992,-0.00018914,0.00004792,0.00007168,-0.00000702,-0.00005576,0.0 0003561,0.00001291,0.00032382,-0.00019345,-0.00079431,0.00001597,-0.00 000116,0.00020061,-0.00047451,0.00020805,0.00026084,0.00068282,0.00046 238,0.00005618,-0.00005986,0.00026659,-0.00006050,0.19933011,-0.000294 40,0.00113051,0.00016421,0.00165016,-0.00015099,-0.00026577,0.00345276 ,0.00726749,0.00116618,0.00040410,0.00024754,0.00019383,0.00067062,0.0 0015378,-0.00047265,-0.00040701,-0.00093459,0.00021982,-0.00002301,-0. 00010453,0.00003657,0.00002115,-0.00008714,0.00005811,-0.09057062,-0.0 9855527,-0.01550073,0.00078450,-0.00122719,0.00001747,-0.00003961,0.00 007757,-0.00002557,0.00000022,0.00000306,0.00001201,0.00043041,-0.0002 0165,-0.00053608,-0.00021154,0.00016381,0.00034819,-0.00033572,0.00008 209,0.00012224,-0.00026156,0.00026426,-0.00001145,-0.00019347,0.000219 74,-0.00002396,0.10148604,0.11200461,-0.00141556,0.00067966,0.00029915 ,-0.00062144,0.00053275,0.00673072,-0.00787763,-0.00287001,0.00497058, 0.00030589,0.00019050,-0.00332032,0.00049277,0.00015492,-0.00028966,-0 .00023271,-0.00099021,0.00028965,-0.00029810,-0.00000486,-0.00044734,0 .00004091,0.00010068,-0.00000459,-0.01971977,-0.01486909,-0.04462920,- 0.00024079,0.00018160,-0.00009515,-0.00002173,0.00001802,-0.00012295,- 0.00003011,0.00002421,0.00004298,-0.00045638,-0.00046567,0.00043783,-0 .00000810,0.00041224,0.00048251,0.00050748,0.00006152,0.00016757,0.000 12711,0.00003489,0.00026266,-0.00005440,0.00008193,0.00031165,0.030647 57,0.01745222,0.02642906,-0.00027232,0.00061862,0.00013621,-0.00091286 ,0.00051055,0.00035443,-0.01554921,0.03307240,-0.00370659,-0.00200588, 0.00058538,-0.00176373,0.00018114,0.00051207,-0.00022773,-0.00016438,- 0.00058068,0.00012891,-0.00004730,-0.00005546,-0.00005494,-0.00094334, -0.00031592,-0.00025474,-0.04150607,0.03589732,0.00021093,0.00004941,- 0.00027971,0.00006638,-0.00011292,0.00005245,-0.00009013,-0.00002537,0 .00000332,0.00001094,0.00014892,0.00014383,-0.00039580,-0.00009007,0.0 0003940,0.00025520,-0.00021765,0.00000874,0.00024655,0.00002627,0.0000 9621,-0.00005673,-0.00000740,0.00002721,0.00011432,0.00239578,-0.01656 313,-0.00114524,0.05905310,0.00002750,-0.00074791,-0.00014444,-0.00007 257,-0.00027216,0.00034777,0.01786008,-0.01861564,0.00248608,0.0012581 4,-0.00070871,0.00009554,-0.00014692,-0.00016951,0.00030069,0.00000724 ,0.00043191,-0.00017817,0.00005385,0.00017045,-0.00007256,-0.00026624, 0.00045740,-0.00005636,0.03889536,-0.21840377,0.00537823,0.00019920,0. 00036284,0.00010627,0.00003317,-0.00006817,0.00005137,0.00007078,-0.00 004398,-0.00000712,-0.00058503,0.00076906,0.00092672,-0.00002651,-0.00 022685,-0.00041325,0.00066621,-0.00059521,-0.00019720,-0.00036775,0.00 014013,-0.00006390,0.00011562,-0.00029593,0.00000785,-0.00394977,-0.02 035315,-0.00072553,-0.05377255,0.25816904,0.00062840,-0.00036051,-0.00 010522,-0.00031323,-0.00009414,-0.00353986,-0.00329068,0.00633008,0.00 612573,-0.00177609,-0.00025185,0.00807062,-0.00024279,0.00010151,-0.00 019889,0.00013908,0.00047200,-0.00029140,0.00009210,-0.00004852,0.0002 4903,-0.00021983,-0.00014024,0.00035480,0.00009086,0.00476120,-0.04099 834,0.00003737,-0.00005015,-0.00035302,-0.00002684,0.00008667,0.000259 57,-0.00000858,0.00001000,0.00002959,-0.00104894,0.00061805,-0.0000628 1,0.00015788,-0.00042065,-0.00029985,0.00067703,-0.00024185,0.00026353 ,-0.00003188,0.00000774,0.00032980,0.00007828,0.00001653,-0.00058874,- 0.00111380,-0.00295445,0.00848456,0.00617180,-0.00784150,0.02227157||0 .00001031,-0.00000954,0.00000758,-0.00038668,0.00237805,-0.00813619,0. 00000311,0.00000918,-0.00001795,-0.00003273,0.00003871,-0.00001270,0.0 0027477,-0.00207823,-0.00592111,-0.00001807,-0.00000202,-0.00000958,-0 .00000470,0.00000200,-0.00000634,0.00000437,-0.00000573,0.00000149,0.0 0001166,-0.00000825,0.00001086,0.00000941,-0.00000735,0.00000763,-0.00 000075,0.00000339,-0.00001159,0.00000321,-0.00000240,0.00001097,0.0003 8803,-0.00235704,0.00808019,-0.00023111,0.00204273,0.00598661,-0.00001 988,0.00000056,0.00001765,-0.00000307,-0.00000345,0.00000078,-0.000002 11,-0.00000309,-0.00000431,-0.00000268,0.00000247,-0.00000053,-0.00000 309,0.,-0.00000347|||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 13:09:21 2017.