Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8300. 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 16-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Al der\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=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; ---------------------------------------- WLT_exercise 3_other_DA_endo_product_opt ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99845 3.0792 -6.454 C -1.84008 2.39194 -6.46454 C -0.52915 3.06402 -6.43257 C -0.52901 4.55168 -6.43694 C -1.8398 5.22399 -6.40483 C -2.99826 4.53699 -6.41454 H -3.96584 2.58015 -6.47386 H -1.82438 1.3024 -6.49423 H -1.82382 6.31352 -6.3763 H -3.96552 5.03627 -6.39449 C 0.60047 5.2784 -6.47338 C 0.60017 2.3372 -6.39516 H 1.58987 4.84659 -6.50413 H 0.61238 6.35785 -6.4768 H 0.61176 1.25775 -6.39109 H 1.58958 2.76897 -6.36505 S -1.87468 3.20725 -7.91882 O -2.43073 2.19888 -8.72265 O -1.99761 4.59114 -7.71421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 estimate D2E/DX2 ! ! R2 R(1,6) 1.4583 estimate D2E/DX2 ! ! R3 R(1,7) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4735 estimate D2E/DX2 ! ! R5 R(2,8) 1.0901 estimate D2E/DX2 ! ! R6 R(2,17) 1.6676 estimate D2E/DX2 ! ! R7 R(3,4) 1.4877 estimate D2E/DX2 ! ! R8 R(3,12) 1.3435 estimate D2E/DX2 ! ! R9 R(4,5) 1.4735 estimate D2E/DX2 ! ! R10 R(4,11) 1.3436 estimate D2E/DX2 ! ! R11 R(5,6) 1.3469 estimate D2E/DX2 ! ! R12 R(5,9) 1.09 estimate D2E/DX2 ! ! R13 R(5,19) 1.4628 estimate D2E/DX2 ! ! R14 R(6,10) 1.0887 estimate D2E/DX2 ! ! R15 R(11,13) 1.08 estimate D2E/DX2 ! ! R16 R(11,14) 1.0795 estimate D2E/DX2 ! ! R17 R(12,15) 1.0795 estimate D2E/DX2 ! ! R18 R(12,16) 1.0799 estimate D2E/DX2 ! ! R19 R(17,18) 1.4043 estimate D2E/DX2 ! ! R20 R(17,19) 1.4043 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6738 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.0149 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.3113 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1553 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.5067 estimate D2E/DX2 ! ! A6 A(1,2,17) 74.9014 estimate D2E/DX2 ! ! A7 A(3,2,8) 116.3377 estimate D2E/DX2 ! ! A8 A(3,2,17) 79.303 estimate D2E/DX2 ! ! A9 A(8,2,17) 117.7253 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.1373 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.1116 estimate D2E/DX2 ! ! A12 A(4,3,12) 122.7505 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.1368 estimate D2E/DX2 ! ! A14 A(3,4,11) 122.7545 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.1082 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.1573 estimate D2E/DX2 ! ! A17 A(4,5,9) 116.3333 estimate D2E/DX2 ! ! A18 A(4,5,19) 83.0543 estimate D2E/DX2 ! ! A19 A(6,5,9) 121.5091 estimate D2E/DX2 ! ! A20 A(6,5,19) 71.3427 estimate D2E/DX2 ! ! A21 A(9,5,19) 117.2217 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6762 estimate D2E/DX2 ! ! A23 A(1,6,10) 117.311 estimate D2E/DX2 ! ! A24 A(5,6,10) 122.0128 estimate D2E/DX2 ! ! A25 A(4,11,13) 123.6884 estimate D2E/DX2 ! ! A26 A(4,11,14) 123.3811 estimate D2E/DX2 ! ! A27 A(13,11,14) 112.9303 estimate D2E/DX2 ! ! A28 A(3,12,15) 123.3721 estimate D2E/DX2 ! ! A29 A(3,12,16) 123.6832 estimate D2E/DX2 ! ! A30 A(15,12,16) 112.9446 estimate D2E/DX2 ! ! A31 A(2,17,18) 98.9938 estimate D2E/DX2 ! ! A32 A(2,17,19) 110.8888 estimate D2E/DX2 ! ! A33 A(18,17,19) 139.142 estimate D2E/DX2 ! ! A34 A(5,19,17) 123.1819 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2141 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.981 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -66.4145 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.7627 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 0.0422 estimate D2E/DX2 ! ! D6 D(7,1,2,17) 113.6087 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.8377 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -179.2146 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.1845 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 0.7631 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -2.1384 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 177.5649 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 178.0472 estimate D2E/DX2 ! ! D14 D(8,2,3,12) -2.2494 estimate D2E/DX2 ! ! D15 D(17,2,3,4) 62.2755 estimate D2E/DX2 ! ! D16 D(17,2,3,12) -118.0211 estimate D2E/DX2 ! ! D17 D(1,2,17,18) -94.2732 estimate D2E/DX2 ! ! D18 D(1,2,17,19) 57.3718 estimate D2E/DX2 ! ! D19 D(3,2,17,18) 137.9956 estimate D2E/DX2 ! ! D20 D(3,2,17,19) -70.3594 estimate D2E/DX2 ! ! D21 D(8,2,17,18) 23.7412 estimate D2E/DX2 ! ! D22 D(8,2,17,19) 175.3862 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 2.9731 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -176.7767 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -176.7218 estimate D2E/DX2 ! ! D26 D(12,3,4,11) 3.5285 estimate D2E/DX2 ! ! D27 D(2,3,12,15) 0.2798 estimate D2E/DX2 ! ! D28 D(2,3,12,16) -179.6551 estimate D2E/DX2 ! ! D29 D(4,3,12,15) 179.9659 estimate D2E/DX2 ! ! D30 D(4,3,12,16) 0.031 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -2.1027 estimate D2E/DX2 ! ! D32 D(3,4,5,9) 178.1151 estimate D2E/DX2 ! ! D33 D(3,4,5,19) -64.8923 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 177.6539 estimate D2E/DX2 ! ! D35 D(11,4,5,9) -2.1282 estimate D2E/DX2 ! ! D36 D(11,4,5,19) 114.8644 estimate D2E/DX2 ! ! D37 D(3,4,11,13) 0.125 estimate D2E/DX2 ! ! D38 D(3,4,11,14) -179.9927 estimate D2E/DX2 ! ! D39 D(5,4,11,13) -179.6175 estimate D2E/DX2 ! ! D40 D(5,4,11,14) 0.2647 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 0.1772 estimate D2E/DX2 ! ! D42 D(4,5,6,10) -179.7679 estimate D2E/DX2 ! ! D43 D(9,5,6,1) 179.9482 estimate D2E/DX2 ! ! D44 D(9,5,6,10) 0.0031 estimate D2E/DX2 ! ! D45 D(19,5,6,1) 68.8899 estimate D2E/DX2 ! ! D46 D(19,5,6,10) -111.0552 estimate D2E/DX2 ! ! D47 D(4,5,19,17) 56.0072 estimate D2E/DX2 ! ! D48 D(6,5,19,17) -71.3696 estimate D2E/DX2 ! ! D49 D(9,5,19,17) 172.1023 estimate D2E/DX2 ! ! D50 D(2,17,19,5) 11.4137 estimate D2E/DX2 ! ! D51 D(18,17,19,5) 145.601 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998453 3.079196 -6.453998 2 6 0 -1.840084 2.391936 -6.464540 3 6 0 -0.529152 3.064016 -6.432567 4 6 0 -0.529011 4.551680 -6.436941 5 6 0 -1.839801 5.223990 -6.404831 6 6 0 -2.998264 4.536989 -6.414541 7 1 0 -3.965842 2.580151 -6.473860 8 1 0 -1.824378 1.302400 -6.494227 9 1 0 -1.823822 6.313523 -6.376304 10 1 0 -3.965517 5.036271 -6.394493 11 6 0 0.600474 5.278395 -6.473384 12 6 0 0.600172 2.337199 -6.395161 13 1 0 1.589871 4.846594 -6.504130 14 1 0 0.612380 6.357852 -6.476802 15 1 0 0.611760 1.257752 -6.391085 16 1 0 1.589583 2.768965 -6.365048 17 16 0 -1.874684 3.207248 -7.918819 18 8 0 -2.430727 2.198882 -8.722646 19 8 0 -1.997612 4.591137 -7.714210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346943 0.000000 3 C 2.469441 1.473518 0.000000 4 C 2.875177 2.526691 1.487670 0.000000 5 C 2.438244 2.832683 2.526669 1.473500 0.000000 6 C 1.458327 2.438264 2.875150 2.469398 1.346886 7 H 1.088707 2.134094 3.470831 3.962335 3.393332 8 H 2.130041 1.090054 2.187396 3.498439 3.922639 9 H 3.441899 3.922613 3.498376 2.187305 1.090024 10 H 2.183780 3.393358 3.962303 3.470764 2.134014 11 C 4.217716 3.779953 2.486201 1.343570 2.441844 12 C 3.674796 2.441856 1.343516 2.486107 3.779831 13 H 4.917207 4.217998 2.770012 2.140362 3.451802 14 H 4.877317 4.662963 3.486317 2.136965 2.702594 15 H 4.044163 2.702463 2.136818 3.486176 4.662766 16 H 4.599373 3.451763 2.140246 2.769780 4.217749 17 S 1.850664 1.667591 2.009954 2.411285 2.522028 18 O 2.498806 2.342044 3.099823 3.791653 3.856519 19 O 2.208117 2.534359 2.476102 1.946731 1.462833 6 7 8 9 10 6 C 0.000000 7 H 2.183790 0.000000 8 H 3.441936 2.493778 0.000000 9 H 2.129988 4.305326 5.012510 0.000000 10 H 1.088698 2.457402 4.305371 2.493704 0.000000 11 C 3.674787 5.303938 4.657132 2.637826 4.573087 12 C 4.217605 4.573150 2.638004 4.656958 5.303820 13 H 4.599442 6.000302 4.921230 3.717731 5.559706 14 H 4.044276 5.935583 5.612102 2.438677 4.765553 15 H 4.877112 4.765504 2.438729 5.611871 5.935375 16 H 4.916981 5.559698 3.717880 4.920910 6.000057 17 S 2.300760 2.618034 2.379168 3.468557 3.168672 18 O 3.334095 2.749361 2.477335 4.775346 3.978273 19 O 1.641151 3.075136 3.512002 2.187878 2.410902 11 12 13 14 15 11 C 0.000000 12 C 2.942236 0.000000 13 H 1.079955 2.699711 0.000000 14 H 1.079528 4.021500 1.800038 0.000000 15 H 4.021501 1.079517 3.721460 5.100820 0.000000 16 H 2.699502 1.079936 2.082279 3.721226 1.800161 17 S 3.536289 3.033715 4.085577 4.265115 3.509545 18 O 4.871423 3.823959 5.300698 5.621507 3.946977 19 O 2.960072 3.683559 3.794679 3.385930 4.435193 16 17 18 19 16 H 0.000000 17 S 3.821968 0.000000 18 O 4.695333 1.404323 0.000000 19 O 4.243644 1.404323 2.631998 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 1.281764 -0.380594 1.076933 2 6 0 0.657174 0.805193 0.942573 3 6 0 -0.728071 0.910703 0.451430 4 6 0 -1.406508 -0.353323 0.057572 5 6 0 -0.658824 -1.607442 0.255959 6 6 0 0.601187 -1.623281 0.731587 7 1 0 2.304062 -0.456175 1.443642 8 1 0 1.153005 1.742196 1.196329 9 1 0 -1.180017 -2.527906 -0.007206 10 1 0 1.152775 -2.551073 0.873762 11 6 0 -2.644506 -0.381976 -0.463695 12 6 0 -1.328183 2.110595 0.379595 13 1 0 -3.241106 0.500935 -0.639308 14 1 0 -3.146299 -1.293017 -0.752812 15 1 0 -0.845745 3.033748 0.663141 16 1 0 -2.341335 2.253828 0.034239 17 16 0 0.835352 0.229454 -0.612302 18 8 0 2.037485 0.872976 -0.948278 19 8 0 0.229369 -1.029608 -0.752556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7964622 1.3473156 1.0150916 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 369.5042203556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.354332597434 A.U. after 24 cycles NFock= 23 Conv=0.64D-08 -V/T= 1.0100 ********************************************************************** 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 -- -1.37981 -1.19978 -1.09610 -1.04938 -1.02892 Alpha occ. eigenvalues -- -0.94511 -0.88898 -0.81832 -0.75348 -0.73818 Alpha occ. eigenvalues -- -0.67970 -0.64075 -0.62615 -0.60869 -0.60283 Alpha occ. eigenvalues -- -0.56639 -0.53217 -0.52528 -0.51814 -0.50340 Alpha occ. eigenvalues -- -0.48514 -0.47516 -0.45233 -0.44894 -0.43502 Alpha occ. eigenvalues -- -0.39194 -0.37026 -0.30199 -0.29703 Alpha virt. eigenvalues -- -0.01741 -0.00372 0.00531 0.05229 0.05581 Alpha virt. eigenvalues -- 0.08189 0.11097 0.11688 0.12466 0.13713 Alpha virt. eigenvalues -- 0.14251 0.15035 0.17141 0.18076 0.18869 Alpha virt. eigenvalues -- 0.19229 0.19714 0.20623 0.21226 0.21586 Alpha virt. eigenvalues -- 0.21831 0.23004 0.24241 0.31776 0.32734 Alpha virt. eigenvalues -- 0.33366 0.34881 0.35780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.699928 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.274520 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.033267 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930739 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.056906 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.916167 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.779345 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.787254 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829644 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845138 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.406016 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.357424 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834017 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836275 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835200 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836341 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.438037 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.761931 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.541852 Mulliken charges: 1 1 C -0.699928 2 C -0.274520 3 C -0.033267 4 C 0.069261 5 C -0.056906 6 C 0.083833 7 H 0.220655 8 H 0.212746 9 H 0.170356 10 H 0.154862 11 C -0.406016 12 C -0.357424 13 H 0.165983 14 H 0.163725 15 H 0.164800 16 H 0.163659 17 S 1.561963 18 O -0.761931 19 O -0.541852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.479273 2 C -0.061773 3 C -0.033267 4 C 0.069261 5 C 0.113450 6 C 0.238695 11 C -0.076308 12 C -0.028965 17 S 1.561963 18 O -0.761931 19 O -0.541852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9324 Y= -1.7821 Z= -0.0465 Tot= 3.4318 N-N= 3.695042203556D+02 E-N=-6.641774578021D+02 KE=-3.540353944220D+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 -0.175267965 0.060805289 0.100726599 2 6 0.098563057 -0.098072372 0.084257179 3 6 0.075273939 -0.008771395 0.077351425 4 6 0.079916036 0.016915024 0.069380640 5 6 0.083017639 0.100185608 0.063263272 6 6 -0.157391076 -0.053391547 0.099452501 7 1 -0.003359400 -0.002367409 0.006961668 8 1 -0.001575473 -0.014881253 0.012924857 9 1 0.001188604 0.008159089 0.003762262 10 1 -0.004411188 0.001318023 -0.000892875 11 6 0.000579128 -0.001122324 0.000603103 12 6 0.005097430 -0.000536351 0.000554593 13 1 -0.000140750 0.000346189 -0.001722056 14 1 0.000354537 -0.000310143 0.000546704 15 1 0.000053404 -0.000736106 0.001877746 16 1 0.000426067 0.000119216 -0.002012056 17 16 0.037343343 -0.134664962 -0.282524607 18 8 -0.024122052 -0.032111744 -0.067296599 19 8 -0.015545281 0.159117167 -0.167214355 ------------------------------------------------------------------- Cartesian Forces: Max 0.282524607 RMS 0.074015680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.265705514 RMS 0.053367508 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01159 0.01443 0.01767 0.02084 0.02428 Eigenvalues --- 0.02462 0.02835 0.02835 0.02836 0.02836 Eigenvalues --- 0.03386 0.03536 0.04126 0.04359 0.04756 Eigenvalues --- 0.08690 0.10770 0.14507 0.14658 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18297 0.19309 0.20355 0.22747 0.24999 Eigenvalues --- 0.25000 0.29395 0.30060 0.32972 0.34416 Eigenvalues --- 0.34806 0.34810 0.34921 0.34963 0.34964 Eigenvalues --- 0.36000 0.36002 0.36051 0.36053 0.38030 Eigenvalues --- 0.50117 0.52713 0.56412 0.56424 1.01276 Eigenvalues --- 1.19607 RFO step: Lambda=-3.83289740D-01 EMin= 1.15859351D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.05091352 RMS(Int)= 0.00105604 Iteration 2 RMS(Cart)= 0.00091678 RMS(Int)= 0.00053125 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00053125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54535 0.18797 0.00000 0.08972 0.08953 2.63488 R2 2.75584 0.01156 0.00000 -0.00083 -0.00174 2.75409 R3 2.05736 0.00394 0.00000 0.00249 0.00249 2.05985 R4 2.78455 0.08728 0.00000 0.05037 0.05006 2.83461 R5 2.05990 0.01450 0.00000 0.00919 0.00919 2.06909 R6 3.15129 0.26571 0.00000 0.16461 0.16538 3.31667 R7 2.81129 0.04165 0.00000 0.01445 0.01361 2.82490 R8 2.53888 0.00532 0.00000 0.00260 0.00260 2.54148 R9 2.78451 0.08324 0.00000 0.04586 0.04542 2.82993 R10 2.53898 0.00009 0.00000 0.00005 0.00005 2.53902 R11 2.54525 0.17302 0.00000 0.08175 0.08103 2.62627 R12 2.05985 0.00827 0.00000 0.00524 0.00524 2.06509 R13 2.76435 0.20426 0.00000 0.13661 0.13737 2.90173 R14 2.05734 0.00451 0.00000 0.00285 0.00285 2.06019 R15 2.04082 -0.00022 0.00000 -0.00014 -0.00014 2.04068 R16 2.04001 -0.00031 0.00000 -0.00019 -0.00019 2.03982 R17 2.03999 0.00074 0.00000 0.00046 0.00046 2.04045 R18 2.04078 0.00038 0.00000 0.00024 0.00024 2.04102 R19 2.65379 0.07113 0.00000 0.02087 0.02087 2.67466 R20 2.65379 0.18433 0.00000 0.06352 0.06523 2.71901 A1 2.10616 -0.02361 0.00000 -0.01807 -0.01780 2.08835 A2 2.12956 0.01137 0.00000 0.00867 0.00853 2.13809 A3 2.04747 0.01223 0.00000 0.00940 0.00926 2.05673 A4 2.13201 0.02349 0.00000 0.02473 0.02378 2.15579 A5 2.12069 -0.01713 0.00000 -0.01520 -0.01571 2.10498 A6 1.30728 0.07309 0.00000 0.06067 0.06027 1.36754 A7 2.03048 -0.00655 0.00000 -0.00971 -0.01014 2.02033 A8 1.38410 0.02846 0.00000 0.02698 0.02647 1.41057 A9 2.05469 -0.04721 0.00000 -0.02970 -0.02913 2.02556 A10 2.04443 -0.00466 0.00000 -0.00953 -0.00995 2.03448 A11 2.09634 0.00504 0.00000 0.00673 0.00695 2.10329 A12 2.14240 -0.00040 0.00000 0.00280 0.00301 2.14541 A13 2.04442 -0.00310 0.00000 -0.00965 -0.01013 2.03429 A14 2.14247 -0.00021 0.00000 0.00351 0.00375 2.14622 A15 2.09628 0.00332 0.00000 0.00612 0.00636 2.10265 A16 2.13205 0.02773 0.00000 0.02891 0.02866 2.16070 A17 2.03040 -0.01172 0.00000 -0.01464 -0.01520 2.01520 A18 1.44957 0.02053 0.00000 0.01801 0.01723 1.46680 A19 2.12073 -0.01583 0.00000 -0.01409 -0.01447 2.10627 A20 1.24516 0.06520 0.00000 0.05527 0.05471 1.29988 A21 2.04590 -0.03794 0.00000 -0.02300 -0.02227 2.02364 A22 2.10620 -0.01995 0.00000 -0.01648 -0.01679 2.08940 A23 2.04746 0.00907 0.00000 0.00747 0.00761 2.05507 A24 2.12952 0.01088 0.00000 0.00901 0.00915 2.13868 A25 2.15877 0.00015 0.00000 0.00013 0.00013 2.15890 A26 2.15341 0.00027 0.00000 0.00023 0.00023 2.15364 A27 1.97101 -0.00043 0.00000 -0.00036 -0.00036 1.97064 A28 2.15325 0.00012 0.00000 0.00010 0.00010 2.15335 A29 2.15868 -0.00003 0.00000 -0.00002 -0.00002 2.15866 A30 1.97126 -0.00009 0.00000 -0.00008 -0.00008 1.97118 A31 1.72777 0.08389 0.00000 0.06001 0.05932 1.78709 A32 1.93538 -0.08836 0.00000 -0.05946 -0.05844 1.87694 A33 2.42849 0.00149 0.00000 -0.00155 -0.00132 2.42717 A34 2.14993 -0.02098 0.00000 -0.00960 -0.00881 2.14112 D1 0.00374 0.04935 0.00000 0.05448 0.05471 0.05845 D2 -3.14126 -0.01857 0.00000 -0.01448 -0.01418 3.12775 D3 -1.15915 -0.03322 0.00000 -0.01549 -0.01489 -1.17404 D4 -3.13745 0.05079 0.00000 0.04933 0.04926 -3.08819 D5 0.00074 -0.01712 0.00000 -0.01963 -0.01962 -0.01889 D6 1.98285 -0.03177 0.00000 -0.02064 -0.02034 1.96251 D7 0.01462 -0.00328 0.00000 -0.00363 -0.00367 0.01095 D8 -3.12789 -0.00485 0.00000 -0.01142 -0.01168 -3.13956 D9 -3.12736 -0.00466 0.00000 0.00129 0.00153 -3.12583 D10 0.01332 -0.00623 0.00000 -0.00650 -0.00648 0.00684 D11 -0.03732 -0.04787 0.00000 -0.05233 -0.05279 -0.09011 D12 3.09909 -0.05186 0.00000 -0.05066 -0.05085 3.04825 D13 3.10751 0.01677 0.00000 0.01329 0.01305 3.12056 D14 -0.03926 0.01278 0.00000 0.01496 0.01499 -0.02427 D15 1.08691 0.05661 0.00000 0.03436 0.03374 1.12066 D16 -2.05986 0.05261 0.00000 0.03602 0.03569 -2.02417 D17 -1.64538 -0.01238 0.00000 -0.00987 -0.00799 -1.65337 D18 1.00133 -0.01007 0.00000 -0.00823 -0.00664 0.99469 D19 2.40848 0.00769 0.00000 0.00253 0.00150 2.40998 D20 -1.22800 0.01000 0.00000 0.00417 0.00285 -1.22515 D21 0.41436 0.00251 0.00000 0.00113 0.00131 0.41567 D22 3.06107 0.00482 0.00000 0.00277 0.00266 3.06373 D23 0.05189 0.00181 0.00000 0.00129 0.00136 0.05325 D24 -3.08533 -0.00097 0.00000 0.00459 0.00493 -3.08040 D25 -3.08438 0.00590 0.00000 -0.00043 -0.00064 -3.08502 D26 0.06158 0.00311 0.00000 0.00287 0.00293 0.06451 D27 0.00488 0.00052 0.00000 -0.00266 -0.00281 0.00207 D28 -3.13557 0.00040 0.00000 -0.00280 -0.00295 -3.13852 D29 3.14100 -0.00371 0.00000 -0.00093 -0.00078 3.14022 D30 0.00054 -0.00384 0.00000 -0.00107 -0.00092 -0.00038 D31 -0.03670 0.04208 0.00000 0.04693 0.04733 0.01063 D32 3.10870 -0.00984 0.00000 -0.00509 -0.00470 3.10399 D33 -1.13258 -0.04362 0.00000 -0.02370 -0.02297 -1.15555 D34 3.10065 0.04478 0.00000 0.04371 0.04385 -3.13868 D35 -0.03714 -0.00714 0.00000 -0.00831 -0.00818 -0.04532 D36 2.00476 -0.04092 0.00000 -0.02691 -0.02645 1.97832 D37 0.00218 0.00289 0.00000 -0.00007 -0.00022 0.00196 D38 -3.14147 0.00190 0.00000 -0.00118 -0.00134 3.14038 D39 -3.13492 0.00004 0.00000 0.00336 0.00352 -3.13140 D40 0.00462 -0.00095 0.00000 0.00225 0.00240 0.00703 D41 0.00309 -0.04381 0.00000 -0.04823 -0.04839 -0.04529 D42 -3.13754 -0.04216 0.00000 -0.04007 -0.03997 3.10567 D43 3.14069 0.01079 0.00000 0.00646 0.00625 -3.13625 D44 0.00005 0.01243 0.00000 0.01462 0.01466 0.01471 D45 1.20236 0.01919 0.00000 0.00269 0.00208 1.20444 D46 -1.93828 0.02084 0.00000 0.01086 0.01049 -1.92779 D47 0.97751 -0.00201 0.00000 0.00539 0.00668 0.98419 D48 -1.24563 0.00403 0.00000 0.00471 0.00364 -1.24199 D49 3.00375 -0.00914 0.00000 -0.00459 -0.00435 2.99940 D50 0.19921 -0.01226 0.00000 -0.01126 -0.01113 0.18808 D51 2.54122 0.00403 0.00000 0.00349 0.00431 2.54553 Item Value Threshold Converged? Maximum Force 0.265706 0.000450 NO RMS Force 0.053368 0.000300 NO Maximum Displacement 0.273109 0.001800 NO RMS Displacement 0.050886 0.001200 NO Predicted change in Energy=-1.583224D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.052299 3.083514 -6.408949 2 6 0 -1.843085 2.391688 -6.466426 3 6 0 -0.502135 3.062486 -6.422660 4 6 0 -0.501750 4.557331 -6.431562 5 6 0 -1.840908 5.227319 -6.411913 6 6 0 -3.048509 4.540500 -6.374231 7 1 0 -4.017058 2.576420 -6.393059 8 1 0 -1.827249 1.296973 -6.480087 9 1 0 -1.819425 6.319487 -6.381695 10 1 0 -4.011413 5.049598 -6.327502 11 6 0 0.625293 5.288026 -6.464749 12 6 0 0.625726 2.331503 -6.374374 13 1 0 1.616369 4.859876 -6.489324 14 1 0 0.633547 6.367394 -6.472471 15 1 0 0.633965 1.251802 -6.366372 16 1 0 1.616368 2.760326 -6.338691 17 16 0 -1.873993 3.181870 -8.033290 18 8 0 -2.427983 2.181367 -8.867169 19 8 0 -1.998573 4.596697 -7.803064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394319 0.000000 3 C 2.550287 1.500010 0.000000 4 C 2.945836 2.547627 1.494871 0.000000 5 C 2.462393 2.836156 2.545374 1.497536 0.000000 6 C 1.457404 2.465550 2.944637 2.547460 1.389764 7 H 1.090026 2.183041 3.548495 4.035205 3.429760 8 H 2.167381 1.094915 2.208226 3.519834 3.930962 9 H 3.462982 3.928784 3.513543 2.200897 1.092797 10 H 2.189069 3.432992 4.033943 3.545545 2.179404 11 C 4.288085 3.805479 2.495174 1.343594 2.467514 12 C 3.754275 2.471259 1.344894 2.495753 3.804135 13 H 4.995837 4.249740 2.779049 2.140397 3.477610 14 H 4.936939 4.684013 3.494949 2.137031 2.725135 15 H 4.116494 2.728576 2.138333 3.495800 4.683140 16 H 4.680368 3.481382 2.141590 2.779258 4.247843 17 S 2.009120 1.755108 2.119050 2.518030 2.610330 18 O 2.691930 2.479900 3.234329 3.909956 3.956105 19 O 2.311627 2.583184 2.549243 2.030528 1.535528 6 7 8 9 10 6 C 0.000000 7 H 2.189989 0.000000 8 H 3.467441 2.537681 0.000000 9 H 2.162291 4.340539 5.023484 0.000000 10 H 1.090206 2.474054 4.344658 2.533844 0.000000 11 C 3.750175 5.376744 4.684411 2.654704 4.644861 12 C 4.287151 4.649277 2.664303 4.677909 5.375248 13 H 4.677215 6.079386 4.955085 3.734532 5.633304 14 H 4.111537 6.000493 5.636022 2.455118 4.830451 15 H 4.937227 4.836046 2.464253 5.630345 6.000359 16 H 4.993131 5.636689 3.744315 4.947135 6.075591 17 S 2.444962 2.765801 2.442839 3.546179 3.311599 18 O 3.487879 2.966892 2.615568 4.865384 4.145348 19 O 1.774004 3.184952 3.559185 2.240622 2.536519 11 12 13 14 15 11 C 0.000000 12 C 2.957904 0.000000 13 H 1.079883 2.717950 0.000000 14 H 1.079427 4.037090 1.799676 0.000000 15 H 4.037432 1.079762 3.741447 5.116692 0.000000 16 H 2.717975 1.080062 2.104946 3.740958 1.800424 17 S 3.625279 3.118288 4.169192 4.344131 3.576819 18 O 4.974480 3.944832 5.402346 5.712299 4.061231 19 O 3.025508 3.749560 3.855253 3.440043 4.492511 16 17 18 19 16 H 0.000000 17 S 3.902818 0.000000 18 O 4.804703 1.415367 0.000000 19 O 4.310968 1.438839 2.674048 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 1.260828 -0.450010 1.186066 2 6 0 0.612416 0.772025 1.011946 3 6 0 -0.786039 0.899948 0.484700 4 6 0 -1.445916 -0.360874 0.026955 5 6 0 -0.668135 -1.627647 0.208490 6 6 0 0.598107 -1.682420 0.778642 7 1 0 2.259481 -0.527164 1.616060 8 1 0 1.090443 1.706234 1.324329 9 1 0 -1.181608 -2.542257 -0.098168 10 1 0 1.132611 -2.620354 0.930742 11 6 0 -2.668237 -0.385725 -0.530323 12 6 0 -1.392254 2.099677 0.441192 13 1 0 -3.269993 0.495856 -0.694197 14 1 0 -3.150654 -1.291794 -0.864201 15 1 0 -0.923129 3.014599 0.770929 16 1 0 -2.397076 2.250118 0.074814 17 16 0 0.893375 0.280179 -0.649244 18 8 0 2.107710 0.937755 -0.959484 19 8 0 0.277454 -1.007498 -0.830317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6956931 1.2619354 0.9795332 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 363.4215751672 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 -0.014508 0.010792 -0.003720 Ang= -2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.209127147855 A.U. after 18 cycles NFock= 17 Conv=0.69D-08 -V/T= 1.0060 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 -0.089917063 0.058085624 0.088091501 2 6 0.040188764 -0.036248131 0.036646061 3 6 0.039465903 -0.006312326 0.058732110 4 6 0.042179927 0.008959586 0.052781460 5 6 0.037723084 0.033963496 0.009124989 6 6 -0.090917446 -0.065288834 0.087515699 7 1 0.002890977 -0.001154827 0.003993467 8 1 -0.001691295 -0.006461028 0.010109032 9 1 -0.000349642 0.002799090 0.000126900 10 1 0.002021023 0.000768023 -0.000994835 11 6 -0.003745905 -0.002510879 0.001070347 12 6 -0.003236709 0.002195417 0.000212982 13 1 -0.000165356 0.000143131 -0.001653649 14 1 0.000148527 -0.000036044 0.000423708 15 1 -0.000067684 -0.000604323 0.001409579 16 1 0.000261095 0.000336858 -0.001574758 17 16 0.041026852 -0.081225964 -0.207098101 18 8 -0.019452782 -0.017522852 -0.031978578 19 8 0.003637730 0.110113983 -0.106937914 ------------------------------------------------------------------- Cartesian Forces: Max 0.207098101 RMS 0.048252668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.184251345 RMS 0.034152313 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.45D-01 DEPred=-1.58D-01 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0172D+00 Trust test= 9.17D-01 RLast= 3.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08917984 RMS(Int)= 0.01379690 Iteration 2 RMS(Cart)= 0.01618674 RMS(Int)= 0.00289728 Iteration 3 RMS(Cart)= 0.00004238 RMS(Int)= 0.00289705 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00289705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63488 0.09240 0.17906 0.00000 0.17864 2.81352 R2 2.75409 -0.02943 -0.00349 0.00000 -0.00765 2.74645 R3 2.05985 -0.00196 0.00499 0.00000 0.00499 2.06484 R4 2.83461 0.03795 0.10012 0.00000 0.09870 2.93331 R5 2.06909 0.00631 0.01837 0.00000 0.01837 2.08746 R6 3.31667 0.18425 0.33077 0.00000 0.33409 3.65077 R7 2.82490 0.01178 0.02721 0.00000 0.02297 2.84786 R8 2.54148 -0.00360 0.00521 0.00000 0.00521 2.54669 R9 2.82993 0.03575 0.09084 0.00000 0.08867 2.91860 R10 2.53902 -0.00446 0.00009 0.00000 0.00009 2.53912 R11 2.62627 0.09741 0.16206 0.00000 0.15861 2.78488 R12 2.06509 0.00279 0.01048 0.00000 0.01048 2.07557 R13 2.90173 0.12701 0.27474 0.00000 0.27779 3.17952 R14 2.06019 -0.00147 0.00570 0.00000 0.00570 2.06589 R15 2.04068 -0.00017 -0.00027 0.00000 -0.00027 2.04041 R16 2.03982 -0.00004 -0.00038 0.00000 -0.00038 2.03944 R17 2.04045 0.00061 0.00093 0.00000 0.00093 2.04138 R18 2.04102 0.00032 0.00048 0.00000 0.00048 2.04150 R19 2.67466 0.03884 0.04174 0.00000 0.04174 2.71640 R20 2.71901 0.11157 0.13045 0.00000 0.13850 2.85751 A1 2.08835 -0.01089 -0.03560 0.00000 -0.03419 2.05416 A2 2.13809 0.00316 0.01706 0.00000 0.01632 2.15441 A3 2.05673 0.00772 0.01852 0.00000 0.01775 2.07448 A4 2.15579 0.01451 0.04755 0.00000 0.04179 2.19758 A5 2.10498 -0.01307 -0.03142 0.00000 -0.03418 2.07081 A6 1.36754 0.06110 0.12053 0.00000 0.11769 1.48524 A7 2.02033 -0.00443 -0.02029 0.00000 -0.02262 1.99771 A8 1.41057 0.01142 0.05294 0.00000 0.04904 1.45961 A9 2.02556 -0.03182 -0.05826 0.00000 -0.05455 1.97102 A10 2.03448 -0.00510 -0.01991 0.00000 -0.02219 2.01228 A11 2.10329 0.00274 0.01389 0.00000 0.01503 2.11832 A12 2.14541 0.00235 0.00603 0.00000 0.00716 2.15258 A13 2.03429 -0.00627 -0.02026 0.00000 -0.02287 2.01142 A14 2.14622 0.00314 0.00750 0.00000 0.00874 2.15496 A15 2.10265 0.00314 0.01273 0.00000 0.01404 2.11668 A16 2.16070 0.01477 0.05731 0.00000 0.05558 2.21629 A17 2.01520 -0.00723 -0.03040 0.00000 -0.03340 1.98180 A18 1.46680 0.00995 0.03446 0.00000 0.02922 1.49603 A19 2.10627 -0.00929 -0.02893 0.00000 -0.03089 2.07538 A20 1.29988 0.05641 0.10943 0.00000 0.10586 1.40573 A21 2.02364 -0.03160 -0.04453 0.00000 -0.04015 1.98348 A22 2.08940 -0.01032 -0.03359 0.00000 -0.03536 2.05404 A23 2.05507 0.00678 0.01521 0.00000 0.01597 2.07104 A24 2.13868 0.00351 0.01830 0.00000 0.01911 2.15778 A25 2.15890 0.00003 0.00026 0.00000 0.00026 2.15916 A26 2.15364 0.00013 0.00046 0.00000 0.00046 2.15410 A27 1.97064 -0.00016 -0.00073 0.00000 -0.00073 1.96991 A28 2.15335 0.00014 0.00020 0.00000 0.00020 2.15356 A29 2.15866 -0.00031 -0.00005 0.00000 -0.00005 2.15861 A30 1.97118 0.00018 -0.00016 0.00000 -0.00016 1.97102 A31 1.78709 0.04906 0.11864 0.00000 0.11419 1.90128 A32 1.87694 -0.06116 -0.11687 0.00000 -0.11029 1.76665 A33 2.42717 0.00304 -0.00264 0.00000 -0.00159 2.42558 A34 2.14112 -0.01710 -0.01761 0.00000 -0.01313 2.12799 D1 0.05845 0.03976 0.10942 0.00000 0.11057 0.16901 D2 3.12775 -0.01219 -0.02835 0.00000 -0.02632 3.10143 D3 -1.17404 -0.01566 -0.02978 0.00000 -0.02677 -1.20081 D4 -3.08819 0.03757 0.09852 0.00000 0.09805 -2.99014 D5 -0.01889 -0.01439 -0.03925 0.00000 -0.03884 -0.05773 D6 1.96251 -0.01786 -0.04067 0.00000 -0.03929 1.92322 D7 0.01095 -0.00108 -0.00733 0.00000 -0.00760 0.00335 D8 -3.13956 -0.00501 -0.02336 0.00000 -0.02480 3.11882 D9 -3.12583 0.00102 0.00306 0.00000 0.00432 -3.12151 D10 0.00684 -0.00290 -0.01297 0.00000 -0.01287 -0.00604 D11 -0.09011 -0.03945 -0.10558 0.00000 -0.10783 -0.19794 D12 3.04825 -0.04126 -0.10169 0.00000 -0.10238 2.94586 D13 3.12056 0.01057 0.02610 0.00000 0.02466 -3.13797 D14 -0.02427 0.00876 0.02998 0.00000 0.03010 0.00584 D15 1.12066 0.04090 0.06749 0.00000 0.06407 1.18472 D16 -2.02417 0.03909 0.07137 0.00000 0.06951 -1.95466 D17 -1.65337 -0.00602 -0.01598 0.00000 -0.00578 -1.65915 D18 0.99469 -0.01303 -0.01328 0.00000 -0.00465 0.99004 D19 2.40998 0.00459 0.00301 0.00000 -0.00266 2.40732 D20 -1.22515 -0.00243 0.00571 0.00000 -0.00153 -1.22667 D21 0.41567 0.00559 0.00262 0.00000 0.00371 0.41938 D22 3.06373 -0.00142 0.00532 0.00000 0.00484 3.06857 D23 0.05325 0.00120 0.00273 0.00000 0.00334 0.05659 D24 -3.08040 -0.00041 0.00986 0.00000 0.01188 -3.06852 D25 -3.08502 0.00305 -0.00128 0.00000 -0.00224 -3.08726 D26 0.06451 0.00144 0.00585 0.00000 0.00630 0.07081 D27 0.00207 -0.00023 -0.00562 0.00000 -0.00651 -0.00444 D28 -3.13852 -0.00037 -0.00590 0.00000 -0.00679 3.13787 D29 3.14022 -0.00217 -0.00156 0.00000 -0.00067 3.13955 D30 -0.00038 -0.00231 -0.00184 0.00000 -0.00095 -0.00133 D31 0.01063 0.03602 0.09466 0.00000 0.09695 0.10758 D32 3.10399 -0.00603 -0.00940 0.00000 -0.00718 3.09682 D33 -1.15555 -0.03729 -0.04594 0.00000 -0.04185 -1.19741 D34 -3.13868 0.03759 0.08771 0.00000 0.08859 -3.05010 D35 -0.04532 -0.00446 -0.01636 0.00000 -0.01554 -0.06086 D36 1.97832 -0.03572 -0.05289 0.00000 -0.05022 1.92810 D37 0.00196 0.00222 -0.00044 0.00000 -0.00130 0.00065 D38 3.14038 0.00118 -0.00267 0.00000 -0.00353 3.13685 D39 -3.13140 0.00059 0.00704 0.00000 0.00790 -3.12350 D40 0.00703 -0.00045 0.00481 0.00000 0.00567 0.01270 D41 -0.04529 -0.03756 -0.09677 0.00000 -0.09779 -0.14308 D42 3.10567 -0.03345 -0.07995 0.00000 -0.07963 3.02604 D43 -3.13625 0.00649 0.01249 0.00000 0.01119 -3.12506 D44 0.01471 0.01060 0.02932 0.00000 0.02935 0.04406 D45 1.20444 0.01286 0.00416 0.00000 0.00120 1.20564 D46 -1.92779 0.01697 0.02098 0.00000 0.01936 -1.90842 D47 0.98419 0.00367 0.01337 0.00000 0.02040 1.00459 D48 -1.24199 0.01127 0.00729 0.00000 0.00185 -1.24014 D49 2.99940 -0.00322 -0.00871 0.00000 -0.00750 2.99190 D50 0.18808 -0.00582 -0.02225 0.00000 -0.02122 0.16686 D51 2.54553 -0.01157 0.00862 0.00000 0.01345 2.55897 Item Value Threshold Converged? Maximum Force 0.184251 0.000450 NO RMS Force 0.034152 0.000300 NO Maximum Displacement 0.550330 0.001800 NO RMS Displacement 0.101345 0.001200 NO Predicted change in Energy=-1.049680D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.157142 3.096485 -6.313653 2 6 0 -1.851839 2.397941 -6.471431 3 6 0 -0.450090 3.061051 -6.401926 4 6 0 -0.449046 4.567977 -6.419047 5 6 0 -1.845525 5.227650 -6.424209 6 6 0 -3.146843 4.549580 -6.287926 7 1 0 -4.113617 2.574363 -6.233274 8 1 0 -1.836734 1.293537 -6.454360 9 1 0 -1.812590 6.325016 -6.391657 10 1 0 -4.098676 5.079123 -6.194480 11 6 0 0.672114 5.307942 -6.447798 12 6 0 0.673778 2.320446 -6.334242 13 1 0 1.666883 4.888324 -6.461681 14 1 0 0.671859 6.387039 -6.464315 15 1 0 0.673991 1.240286 -6.320070 16 1 0 1.667282 2.742204 -6.287875 17 16 0 -1.868619 3.122903 -8.262072 18 8 0 -2.412391 2.139438 -9.158391 19 8 0 -1.995906 4.602872 -7.979181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488851 0.000000 3 C 2.708723 1.552239 0.000000 4 C 3.083858 2.584498 1.507024 0.000000 5 C 2.504880 2.830110 2.577185 1.544457 0.000000 6 C 1.453358 2.517987 3.082400 2.701044 1.473696 7 H 1.092665 2.281115 3.699559 4.175893 3.495801 8 H 2.239174 1.104639 2.247140 3.556527 3.934238 9 H 3.498188 3.928082 3.536945 2.224228 1.098343 10 H 2.198076 3.509091 4.174665 3.692085 2.269697 11 C 4.423996 3.852143 2.511964 1.343643 2.519030 12 C 3.908787 2.530527 1.347649 2.513827 3.847963 13 H 5.148186 4.310859 2.797154 2.140466 3.528960 14 H 5.050910 4.720382 3.510678 2.137163 2.771825 15 H 4.257123 2.782605 2.141365 3.513480 4.717825 16 H 4.837484 3.540680 2.144279 2.798124 4.305327 17 S 2.336092 1.931902 2.340127 2.738643 2.794321 18 O 3.092431 2.756954 3.506865 4.154098 4.163429 19 O 2.528172 2.675031 2.693417 2.197274 1.682528 6 7 8 9 10 6 C 0.000000 7 H 2.199800 0.000000 8 H 3.513673 2.621753 0.000000 9 H 2.223323 4.403091 5.031928 0.000000 10 H 1.093222 2.505105 4.417531 2.610999 0.000000 11 C 3.896807 5.515587 4.733900 2.685396 4.782987 12 C 4.423610 4.795187 2.715077 4.714012 5.514177 13 H 4.828757 6.230631 5.019748 3.765066 5.774900 14 H 4.241445 6.122962 5.677755 2.486285 4.953933 15 H 5.054822 4.970763 2.514878 5.660627 6.126238 16 H 5.142218 5.783592 3.795323 4.995681 6.222232 17 S 2.750730 3.075212 2.572046 3.708790 3.615921 18 O 3.819394 3.411692 2.891145 5.053082 4.502229 19 O 2.046421 3.412879 3.647206 2.349387 2.798859 11 12 13 14 15 11 C 0.000000 12 C 2.989655 0.000000 13 H 1.079739 2.756174 0.000000 14 H 1.079223 4.068674 1.798952 0.000000 15 H 4.069662 1.080252 3.783393 5.148775 0.000000 16 H 2.756619 1.080314 2.153146 3.782436 1.800950 17 S 3.810684 3.290023 4.342568 4.510049 3.712208 18 O 5.186609 4.187246 5.609732 5.900234 4.288391 19 O 3.156041 3.878468 3.974961 3.548950 4.603041 16 17 18 19 16 H 0.000000 17 S 4.067552 0.000000 18 O 5.024631 1.437456 0.000000 19 O 4.443146 1.512130 2.762698 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 1.174892 -0.680517 1.380817 2 6 0 0.524007 0.640384 1.161167 3 6 0 -0.889637 0.870504 0.562752 4 6 0 -1.530150 -0.342680 -0.060985 5 6 0 -0.717869 -1.650894 0.057849 6 6 0 0.530981 -1.853486 0.813566 7 1 0 2.111905 -0.806366 1.928617 8 1 0 0.978969 1.537443 1.617807 9 1 0 -1.229747 -2.525301 -0.366123 10 1 0 1.006669 -2.828736 0.946770 11 6 0 -2.712920 -0.311350 -0.697734 12 6 0 -1.481839 2.080250 0.607150 13 1 0 -3.305246 0.583371 -0.817993 14 1 0 -3.168885 -1.179823 -1.147816 15 1 0 -1.024328 2.950017 1.055630 16 1 0 -2.461751 2.282872 0.199970 17 16 0 1.031340 0.396969 -0.686970 18 8 0 2.282869 1.064897 -0.918976 19 8 0 0.367902 -0.924677 -1.002628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5153413 1.1134797 0.9088067 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 352.2712622451 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998677 -0.044278 0.025891 0.003665 Ang= -5.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.808521074576E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0023 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 0.028614122 0.052838572 0.037784705 2 6 -0.012594945 0.026770405 -0.010259603 3 6 -0.014858286 -0.003893795 0.030900866 4 6 -0.012089409 -0.002368005 0.029234522 5 6 -0.012076893 -0.035241927 -0.036547818 6 6 0.012283588 -0.062729634 0.043409863 7 1 0.011278977 -0.000972407 -0.000542267 8 1 -0.001959376 0.007708950 0.006268042 9 1 -0.002790626 -0.005452517 -0.004476095 10 1 0.011293820 0.000354393 -0.001867271 11 6 -0.011290681 -0.004268197 0.001170698 12 6 -0.014589407 0.006229283 -0.000781988 13 1 -0.000170001 -0.000479343 -0.001213535 14 1 -0.000176787 0.000425911 0.000300781 15 1 -0.000402806 0.000152586 0.000858227 16 1 -0.000598578 0.000404119 -0.000997255 17 16 0.017588955 -0.023346287 -0.078585519 18 8 -0.007321929 0.003292839 0.005994162 19 8 0.009860262 0.040575052 -0.020650515 ------------------------------------------------------------------- Cartesian Forces: Max 0.078585519 RMS 0.021778005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065917241 RMS 0.014268114 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01170 0.01459 0.01787 0.02096 0.02436 Eigenvalues --- 0.02471 0.02835 0.02835 0.02836 0.02836 Eigenvalues --- 0.03377 0.04046 0.04220 0.04595 0.04779 Eigenvalues --- 0.08869 0.10920 0.15093 0.15618 0.15972 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17439 0.19164 0.20239 0.22701 0.24988 Eigenvalues --- 0.24999 0.28708 0.30705 0.32940 0.34150 Eigenvalues --- 0.34809 0.34815 0.34930 0.34963 0.34985 Eigenvalues --- 0.36000 0.36002 0.36051 0.36053 0.42388 Eigenvalues --- 0.50133 0.55989 0.56416 0.61024 0.97108 Eigenvalues --- 1.19231 RFO step: Lambda=-8.03449195D-02 EMin= 1.16994608D-02 Quartic linear search produced a step of 0.31003. Iteration 1 RMS(Cart)= 0.09092973 RMS(Int)= 0.00425127 Iteration 2 RMS(Cart)= 0.00452847 RMS(Int)= 0.00276326 Iteration 3 RMS(Cart)= 0.00000823 RMS(Int)= 0.00276325 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00276325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81352 -0.03582 0.05538 -0.11371 -0.05834 2.75518 R2 2.74645 -0.06592 -0.00237 -0.18712 -0.19113 2.55532 R3 2.06484 -0.00945 0.00155 -0.02618 -0.02463 2.04020 R4 2.93331 -0.03308 0.03060 -0.11548 -0.08518 2.84812 R5 2.08746 -0.00764 0.00570 -0.02538 -0.01968 2.06779 R6 3.65077 0.05569 0.10358 0.06754 0.17236 3.82312 R7 2.84786 -0.02033 0.00712 -0.06459 -0.05953 2.78833 R8 2.54669 -0.01678 0.00161 -0.03116 -0.02955 2.51714 R9 2.91860 -0.02778 0.02749 -0.09418 -0.06806 2.85054 R10 2.53912 -0.01210 0.00003 -0.02176 -0.02173 2.51738 R11 2.78488 -0.02042 0.04917 -0.08357 -0.03591 2.74897 R12 2.07557 -0.00566 0.00325 -0.01782 -0.01457 2.06100 R13 3.17952 0.01953 0.08612 -0.00501 0.08229 3.26181 R14 2.06589 -0.00982 0.00177 -0.02753 -0.02576 2.04013 R15 2.04041 0.00005 -0.00008 0.00022 0.00013 2.04055 R16 2.03944 0.00042 -0.00012 0.00121 0.00109 2.04052 R17 2.04138 -0.00014 0.00029 -0.00072 -0.00044 2.04094 R18 2.04150 -0.00044 0.00015 -0.00141 -0.00126 2.04024 R19 2.71640 -0.00322 0.01294 -0.01190 0.00104 2.71744 R20 2.85751 0.01912 0.04294 -0.00135 0.04516 2.90267 A1 2.05416 0.00700 -0.01060 0.02055 0.00807 2.06223 A2 2.15441 -0.00991 0.00506 -0.04163 -0.03606 2.11835 A3 2.07448 0.00288 0.00550 0.02043 0.02616 2.10064 A4 2.19758 -0.00227 0.01296 -0.02169 -0.02116 2.17642 A5 2.07081 -0.00216 -0.01060 -0.01686 -0.03270 2.03810 A6 1.48524 0.02396 0.03649 0.10163 0.13770 1.62294 A7 1.99771 0.00028 -0.00701 0.00818 -0.00393 1.99378 A8 1.45961 0.00433 0.01520 0.04328 0.06047 1.52008 A9 1.97102 -0.01051 -0.01691 -0.00684 -0.02177 1.94925 A10 2.01228 -0.00303 -0.00688 -0.01162 -0.02133 1.99095 A11 2.11832 -0.00191 0.00466 -0.00709 -0.00122 2.11710 A12 2.15258 0.00494 0.00222 0.01866 0.02208 2.17466 A13 2.01142 -0.00439 -0.00709 -0.00741 -0.01848 1.99295 A14 2.15496 0.00546 0.00271 0.01561 0.02012 2.17508 A15 2.11668 -0.00107 0.00435 -0.00858 -0.00243 2.11425 A16 2.21629 -0.00603 0.01723 -0.03110 -0.02428 2.19201 A17 1.98180 0.00182 -0.01035 0.01285 -0.00095 1.98085 A18 1.49603 0.00712 0.00906 0.04605 0.05738 1.55341 A19 2.07538 0.00140 -0.00958 -0.00151 -0.01328 2.06210 A20 1.40573 0.02471 0.03282 0.11868 0.15253 1.55826 A21 1.98348 -0.01899 -0.01245 -0.06053 -0.07198 1.91151 A22 2.05404 0.00355 -0.01096 0.00953 -0.00505 2.04898 A23 2.07104 0.00419 0.00495 0.02384 0.02954 2.10058 A24 2.15778 -0.00782 0.00592 -0.03465 -0.02764 2.13014 A25 2.15916 -0.00054 0.00008 -0.00282 -0.00275 2.15642 A26 2.15410 0.00008 0.00014 0.00035 0.00048 2.15458 A27 1.96991 0.00045 -0.00023 0.00244 0.00221 1.97212 A28 2.15356 -0.00005 0.00006 -0.00040 -0.00034 2.15321 A29 2.15861 -0.00062 -0.00001 -0.00292 -0.00294 2.15567 A30 1.97102 0.00068 -0.00005 0.00333 0.00328 1.97430 A31 1.90128 0.01140 0.03540 -0.00911 0.02350 1.92477 A32 1.76665 -0.02350 -0.03419 -0.03409 -0.06709 1.69956 A33 2.42558 0.00235 -0.00049 -0.00399 -0.00493 2.42065 A34 2.12799 -0.01108 -0.00407 -0.03612 -0.03955 2.08844 D1 0.16901 0.02024 0.03428 0.16412 0.19878 0.36780 D2 3.10143 -0.00486 -0.00816 -0.01872 -0.02285 3.07858 D3 -1.20081 -0.00386 -0.00830 0.02775 0.02343 -1.17738 D4 -2.99014 0.01794 0.03040 0.12017 0.14934 -2.84080 D5 -0.05773 -0.00716 -0.01204 -0.06267 -0.07229 -0.13002 D6 1.92322 -0.00616 -0.01218 -0.01621 -0.02601 1.89721 D7 0.00335 0.00135 -0.00236 0.00633 0.00416 0.00752 D8 3.11882 -0.00228 -0.00769 -0.04645 -0.05738 3.06144 D9 -3.12151 0.00368 0.00134 0.04886 0.05372 -3.06778 D10 -0.00604 0.00005 -0.00399 -0.00393 -0.00782 -0.01386 D11 -0.19794 -0.02009 -0.03343 -0.16375 -0.19540 -0.39334 D12 2.94586 -0.01968 -0.03174 -0.13526 -0.16591 2.77996 D13 -3.13797 0.00434 0.00765 0.01490 0.02426 -3.11371 D14 0.00584 0.00475 0.00933 0.04338 0.05375 0.05958 D15 1.18472 0.01396 0.01986 0.00260 0.02106 1.20579 D16 -1.95466 0.01437 0.02155 0.03108 0.05055 -1.90411 D17 -1.65915 -0.00278 -0.00179 0.00497 0.00885 -1.65030 D18 0.99004 -0.01293 -0.00144 -0.04799 -0.04328 0.94676 D19 2.40732 0.00527 -0.00082 0.05626 0.05053 2.45785 D20 -1.22667 -0.00488 -0.00047 0.00330 -0.00160 -1.22827 D21 0.41938 0.00387 0.00115 0.02993 0.03189 0.45127 D22 3.06857 -0.00628 0.00150 -0.02304 -0.02024 3.04833 D23 0.05659 0.00032 0.00103 0.00413 0.00503 0.06162 D24 -3.06852 0.00026 0.00368 0.03050 0.03398 -3.03455 D25 -3.08726 -0.00010 -0.00070 -0.02502 -0.02562 -3.11288 D26 0.07081 -0.00016 0.00195 0.00135 0.00333 0.07414 D27 -0.00444 -0.00098 -0.00202 -0.02242 -0.02448 -0.02892 D28 3.13787 -0.00104 -0.00210 -0.02292 -0.02507 3.11280 D29 3.13955 -0.00052 -0.00021 0.00845 0.00829 -3.13535 D30 -0.00133 -0.00059 -0.00029 0.00795 0.00770 0.00637 D31 0.10758 0.01984 0.03006 0.16207 0.19024 0.29782 D32 3.09682 -0.00183 -0.00223 0.00858 0.00557 3.10238 D33 -1.19741 -0.01928 -0.01298 -0.03592 -0.04770 -1.24511 D34 -3.05010 0.01997 0.02746 0.13657 0.16265 -2.88745 D35 -0.06086 -0.00170 -0.00482 -0.01691 -0.02203 -0.08289 D36 1.92810 -0.01916 -0.01557 -0.06142 -0.07529 1.85281 D37 0.00065 0.00106 -0.00040 -0.00422 -0.00475 -0.00410 D38 3.13685 0.00028 -0.00110 -0.01147 -0.01269 3.12416 D39 -3.12350 0.00102 0.00245 0.02366 0.02623 -3.09727 D40 0.01270 0.00024 0.00176 0.01641 0.01829 0.03098 D41 -0.14308 -0.02189 -0.03032 -0.17260 -0.20285 -0.34593 D42 3.02604 -0.01827 -0.02469 -0.11796 -0.14113 2.88492 D43 -3.12506 0.00083 0.00347 -0.01272 -0.01133 -3.13639 D44 0.04406 0.00445 0.00910 0.04192 0.05039 0.09446 D45 1.20564 0.00942 0.00037 -0.00615 -0.01113 1.19450 D46 -1.90842 0.01304 0.00600 0.04849 0.05059 -1.85783 D47 1.00459 0.00068 0.00632 -0.00312 0.00945 1.01404 D48 -1.24014 0.01455 0.00057 0.06895 0.06174 -1.17840 D49 2.99190 0.00374 -0.00233 0.02474 0.02294 3.01484 D50 0.16686 -0.00113 -0.00658 -0.01493 -0.02131 0.14555 D51 2.55897 -0.01761 0.00417 -0.10545 -0.09914 2.45983 Item Value Threshold Converged? Maximum Force 0.065917 0.000450 NO RMS Force 0.014268 0.000300 NO Maximum Displacement 0.340266 0.001800 NO RMS Displacement 0.091388 0.001200 NO Predicted change in Energy=-5.327739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091722 3.141721 -6.222079 2 6 0 -1.839971 2.461185 -6.531422 3 6 0 -0.471283 3.076126 -6.389711 4 6 0 -0.468502 4.551387 -6.417203 5 6 0 -1.841637 5.170632 -6.497395 6 6 0 -3.094367 4.493751 -6.199687 7 1 0 -4.009183 2.591781 -6.075680 8 1 0 -1.848364 1.368031 -6.483763 9 1 0 -1.828679 6.261015 -6.477903 10 1 0 -4.016023 5.035081 -6.047960 11 6 0 0.629143 5.306168 -6.426363 12 6 0 0.620347 2.319449 -6.289487 13 1 0 1.630778 4.903090 -6.410680 14 1 0 0.609190 6.385185 -6.462282 15 1 0 0.595675 1.239784 -6.276796 16 1 0 1.619352 2.721580 -6.212573 17 16 0 -1.827903 3.126023 -8.442133 18 8 0 -2.420294 2.147873 -9.314004 19 8 0 -1.959668 4.624316 -8.130471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457979 0.000000 3 C 2.626614 1.507163 0.000000 4 C 2.984379 2.502582 1.475520 0.000000 5 C 2.398957 2.709661 2.505279 1.508442 0.000000 6 C 1.352218 2.411407 2.987698 2.635489 1.454693 7 H 1.079630 2.220414 3.584682 4.061172 3.395080 8 H 2.181833 1.094225 2.196084 3.470188 3.802632 9 H 3.375014 3.800224 3.463209 2.185542 1.090634 10 H 2.114111 3.404979 4.064417 3.599335 2.224482 11 C 4.309455 3.768487 2.487041 1.332142 2.475514 12 C 3.802648 2.476245 1.332014 2.486654 3.772776 13 H 5.043808 4.245418 2.785121 2.128547 3.483786 14 H 4.926917 4.626115 3.481747 2.127502 2.735493 15 H 4.149368 2.736609 2.126805 3.481221 4.630412 16 H 4.729781 3.483732 2.127872 2.783739 4.249403 17 S 2.554629 2.023110 2.460760 2.824885 2.821812 18 O 3.316407 2.859669 3.634802 4.240027 4.171955 19 O 2.668632 2.692660 2.764494 2.272484 1.726073 6 7 8 9 10 6 C 0.000000 7 H 2.114179 0.000000 8 H 3.376885 2.516593 0.000000 9 H 2.191482 4.287151 4.893027 0.000000 10 H 1.079588 2.443467 4.282047 2.544060 0.000000 11 C 3.817844 5.385624 4.652984 2.637286 4.668431 12 C 4.305201 4.642460 2.652824 4.644262 5.378562 13 H 4.747533 6.104386 4.960484 3.717031 5.659978 14 H 4.166871 5.989052 5.586758 2.441079 4.836015 15 H 4.920433 4.803443 2.456137 5.579489 5.976990 16 H 5.035862 5.631696 3.732385 4.948426 6.094001 17 S 2.916020 3.262438 2.631762 3.699510 3.763567 18 O 3.956829 3.634332 2.990907 5.031046 4.642130 19 O 2.243327 3.543145 3.650675 2.329576 2.955364 11 12 13 14 15 11 C 0.000000 12 C 2.989867 0.000000 13 H 1.079810 2.776843 0.000000 14 H 1.079799 4.069421 1.800808 0.000000 15 H 4.069271 1.080021 3.809090 5.148760 0.000000 16 H 2.776025 1.079646 2.190516 3.808514 1.802154 17 S 3.854016 3.358329 4.387168 4.525635 3.757701 18 O 5.254747 4.292160 5.694883 5.938426 4.375537 19 O 3.173460 3.918943 3.990827 3.533064 4.628277 16 17 18 19 16 H 0.000000 17 S 4.125298 0.000000 18 O 5.125110 1.438007 0.000000 19 O 4.484208 1.536027 2.783110 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 0.867106 -0.849671 1.514028 2 6 0 0.437328 0.506124 1.193385 3 6 0 -0.893589 0.862396 0.582425 4 6 0 -1.535673 -0.246001 -0.149929 5 6 0 -0.782441 -1.551067 -0.080347 6 6 0 0.256829 -1.878457 0.883429 7 1 0 1.690764 -1.033768 2.187301 8 1 0 0.902995 1.317912 1.760379 9 1 0 -1.286212 -2.371677 -0.592495 10 1 0 0.596234 -2.891591 1.037942 11 6 0 -2.653211 -0.132991 -0.866128 12 6 0 -1.394630 2.092395 0.684012 13 1 0 -3.201254 0.790980 -0.975290 14 1 0 -3.098573 -0.954103 -1.407785 15 1 0 -0.904495 2.891029 1.221038 16 1 0 -2.331089 2.393201 0.238819 17 16 0 1.159561 0.402193 -0.693557 18 8 0 2.486888 0.952514 -0.750257 19 8 0 0.421656 -0.876693 -1.117025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4860697 1.0683196 0.9148854 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 351.6300534578 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998502 -0.024262 0.036497 0.032746 Ang= -6.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.254359703707E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-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 0.021687984 -0.020534748 0.013020355 2 6 -0.008147334 0.004873075 -0.014810877 3 6 -0.019795935 -0.005026661 0.016743348 4 6 -0.012108726 0.000999458 0.018401384 5 6 -0.010954343 -0.015388235 -0.040212557 6 6 0.011040289 0.015821220 0.020821789 7 1 -0.000435634 -0.007591180 0.000319703 8 1 -0.001126261 -0.000111583 0.001668231 9 1 -0.003378175 0.001384619 -0.006050948 10 1 0.000983244 0.007221369 0.000418236 11 6 0.005201136 0.005181865 0.000644661 12 6 0.007267130 -0.004993021 0.000821826 13 1 0.001078659 -0.000257605 -0.000209743 14 1 0.000469992 0.001116256 0.000313422 15 1 0.000549262 -0.000539168 0.000710662 16 1 0.000733962 -0.000343017 -0.000114941 17 16 0.007994759 -0.010994526 -0.032858247 18 8 -0.005098990 0.006618126 0.011116920 19 8 0.004038983 0.022563756 0.009256776 ------------------------------------------------------------------- Cartesian Forces: Max 0.040212557 RMS 0.011627174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018747355 RMS 0.005892494 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.54D-02 DEPred=-5.33D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-01 DXNew= 8.4853D-01 2.0729D+00 Trust test= 1.04D+00 RLast= 6.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01181 0.01472 0.01814 0.02078 0.02430 Eigenvalues --- 0.02496 0.02835 0.02836 0.02836 0.02837 Eigenvalues --- 0.03298 0.04159 0.04416 0.04771 0.05149 Eigenvalues --- 0.08641 0.10819 0.14630 0.15103 0.15679 Eigenvalues --- 0.15942 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16228 0.18383 0.20204 0.22313 0.24924 Eigenvalues --- 0.24991 0.27168 0.30735 0.32816 0.33948 Eigenvalues --- 0.34809 0.34816 0.34948 0.34963 0.35979 Eigenvalues --- 0.36002 0.36038 0.36053 0.36302 0.45428 Eigenvalues --- 0.49656 0.56416 0.56851 0.63690 0.97744 Eigenvalues --- 1.19293 RFO step: Lambda=-2.39012394D-02 EMin= 1.18118701D-02 Quartic linear search produced a step of 0.33088. Iteration 1 RMS(Cart)= 0.08371042 RMS(Int)= 0.00591479 Iteration 2 RMS(Cart)= 0.00663940 RMS(Int)= 0.00337214 Iteration 3 RMS(Cart)= 0.00004578 RMS(Int)= 0.00337198 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00337198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75518 -0.01774 -0.01930 -0.03628 -0.05478 2.70041 R2 2.55532 0.01875 -0.06324 0.09941 0.03753 2.59285 R3 2.04020 0.00428 -0.00815 0.01877 0.01062 2.05083 R4 2.84812 -0.01010 -0.02819 -0.02141 -0.04919 2.79893 R5 2.06779 0.00019 -0.00651 0.00351 -0.00300 2.06478 R6 3.82312 0.01837 0.05703 0.01438 0.07137 3.89449 R7 2.78833 0.00722 -0.01970 0.03749 0.01794 2.80627 R8 2.51714 0.01045 -0.00978 0.02688 0.01711 2.53425 R9 2.85054 -0.00378 -0.02252 -0.00171 -0.02448 2.82606 R10 2.51738 0.00898 -0.00719 0.02266 0.01547 2.53286 R11 2.74897 -0.01007 -0.01188 -0.02109 -0.03253 2.71644 R12 2.06100 0.00124 -0.00482 0.00643 0.00161 2.06261 R13 3.26181 -0.00732 0.02723 -0.06083 -0.03452 3.22728 R14 2.04013 0.00284 -0.00853 0.01413 0.00560 2.04573 R15 2.04055 0.00109 0.00004 0.00354 0.00358 2.04413 R16 2.04052 0.00110 0.00036 0.00336 0.00372 2.04425 R17 2.04094 0.00053 -0.00014 0.00175 0.00161 2.04255 R18 2.04024 0.00054 -0.00042 0.00195 0.00153 2.04177 R19 2.71744 -0.00914 0.00034 -0.01155 -0.01121 2.70623 R20 2.90267 0.01355 0.01494 -0.00119 0.01217 2.91484 A1 2.06223 0.00271 0.00267 0.00878 0.00555 2.06779 A2 2.11835 -0.00759 -0.01193 -0.04067 -0.05058 2.06777 A3 2.10064 0.00465 0.00866 0.02889 0.03896 2.13960 A4 2.17642 -0.00429 -0.00700 -0.05438 -0.07644 2.09998 A5 2.03810 -0.00174 -0.01082 -0.00780 -0.02263 2.01547 A6 1.62294 0.00336 0.04556 0.02508 0.07546 1.69840 A7 1.99378 0.00221 -0.00130 0.01958 0.01235 2.00613 A8 1.52008 0.00350 0.02001 0.05951 0.08585 1.60593 A9 1.94925 0.00172 -0.00720 0.00918 -0.00017 1.94907 A10 1.99095 0.00075 -0.00706 0.00804 -0.00410 1.98685 A11 2.11710 -0.00016 -0.00040 -0.00129 0.00046 2.11756 A12 2.17466 -0.00067 0.00731 -0.00749 0.00214 2.17680 A13 1.99295 0.00255 -0.00611 0.01628 0.00398 1.99692 A14 2.17508 -0.00035 0.00666 -0.00637 0.00316 2.17824 A15 2.11425 -0.00230 -0.00080 -0.01102 -0.00917 2.10508 A16 2.19201 -0.00815 -0.00803 -0.06401 -0.08651 2.10550 A17 1.98085 0.00455 -0.00031 0.03181 0.02883 2.00968 A18 1.55341 0.00576 0.01899 0.06215 0.08910 1.64251 A19 2.06210 0.00049 -0.00439 0.00134 -0.00439 2.05771 A20 1.55826 0.00830 0.05047 0.05680 0.11424 1.67251 A21 1.91151 -0.00711 -0.02382 -0.04380 -0.07018 1.84133 A22 2.04898 -0.00095 -0.00167 -0.00132 -0.00951 2.03947 A23 2.10058 0.00697 0.00977 0.03668 0.04780 2.14839 A24 2.13014 -0.00636 -0.00915 -0.03964 -0.04689 2.08325 A25 2.15642 -0.00011 -0.00091 -0.00008 -0.00100 2.15542 A26 2.15458 0.00056 0.00016 0.00369 0.00384 2.15842 A27 1.97212 -0.00045 0.00073 -0.00354 -0.00281 1.96931 A28 2.15321 0.00044 -0.00011 0.00305 0.00293 2.15614 A29 2.15567 0.00038 -0.00097 0.00328 0.00229 2.15796 A30 1.97430 -0.00082 0.00108 -0.00633 -0.00526 1.96904 A31 1.92477 -0.00331 0.00777 -0.04745 -0.04127 1.88350 A32 1.69956 -0.00113 -0.02220 0.02459 -0.00133 1.69823 A33 2.42065 -0.00059 -0.00163 -0.03016 -0.03321 2.38744 A34 2.08844 -0.00072 -0.01309 0.00794 -0.00806 2.08038 D1 0.36780 0.01150 0.06577 0.13884 0.20147 0.56927 D2 3.07858 0.00163 -0.00756 0.02796 0.02261 3.10118 D3 -1.17738 0.00507 0.00775 0.05097 0.05954 -1.11784 D4 -2.84080 0.00790 0.04942 0.08869 0.13626 -2.70454 D5 -0.13002 -0.00197 -0.02392 -0.02219 -0.04261 -0.17263 D6 1.89721 0.00147 -0.00861 0.00082 -0.00567 1.89154 D7 0.00752 0.00148 0.00138 0.00681 0.00907 0.01659 D8 3.06144 -0.00320 -0.01899 -0.04916 -0.07099 2.99045 D9 -3.06778 0.00552 0.01778 0.05920 0.08075 -2.98703 D10 -0.01386 0.00085 -0.00259 0.00323 0.00069 -0.01317 D11 -0.39334 -0.01118 -0.06465 -0.13392 -0.19415 -0.58748 D12 2.77996 -0.00869 -0.05490 -0.10916 -0.16131 2.61865 D13 -3.11371 -0.00072 0.00803 -0.02011 -0.00875 -3.12246 D14 0.05958 0.00178 0.01778 0.00464 0.02409 0.08367 D15 1.20579 -0.00454 0.00697 -0.06058 -0.05361 1.15218 D16 -1.90411 -0.00205 0.01673 -0.03582 -0.02077 -1.92488 D17 -1.65030 0.00287 0.00293 0.04970 0.05347 -1.59683 D18 0.94676 -0.00184 -0.01432 -0.00963 -0.02232 0.92444 D19 2.45785 0.00716 0.01672 0.10313 0.11811 2.57596 D20 -1.22827 0.00245 -0.00053 0.04380 0.04232 -1.18596 D21 0.45127 0.00309 0.01055 0.05602 0.06683 0.51810 D22 3.04833 -0.00161 -0.00670 -0.00331 -0.00896 3.03936 D23 0.06162 -0.00070 0.00166 -0.00485 -0.00371 0.05790 D24 -3.03455 0.00185 0.01124 0.02326 0.03306 -3.00148 D25 -3.11288 -0.00328 -0.00848 -0.03040 -0.03788 3.13242 D26 0.07414 -0.00072 0.00110 -0.00230 -0.00111 0.07303 D27 -0.02892 -0.00193 -0.00810 -0.02276 -0.03020 -0.05912 D28 3.11280 -0.00152 -0.00830 -0.01276 -0.02039 3.09241 D29 -3.13535 0.00081 0.00274 0.00439 0.00647 -3.12888 D30 0.00637 0.00122 0.00255 0.01440 0.01628 0.02265 D31 0.29782 0.01267 0.06295 0.14849 0.20640 0.50422 D32 3.10238 0.00255 0.00184 0.04668 0.04589 -3.13492 D33 -1.24511 -0.00197 -0.01578 0.03168 0.01698 -1.22813 D34 -2.88745 0.01027 0.05382 0.12157 0.17165 -2.71579 D35 -0.08289 0.00014 -0.00729 0.01976 0.01114 -0.07175 D36 1.85281 -0.00437 -0.02491 0.00476 -0.01777 1.83504 D37 -0.00410 -0.00111 -0.00157 -0.01583 -0.01693 -0.02102 D38 3.12416 -0.00100 -0.00420 -0.00905 -0.01277 3.11138 D39 -3.09727 0.00149 0.00868 0.01345 0.02164 -3.07562 D40 0.03098 0.00159 0.00605 0.02023 0.02580 0.05678 D41 -0.34593 -0.01299 -0.06712 -0.15107 -0.21336 -0.55929 D42 2.88492 -0.00895 -0.04670 -0.09823 -0.14144 2.74348 D43 -3.13639 -0.00303 -0.00375 -0.04944 -0.05372 3.09307 D44 0.09446 0.00101 0.01667 0.00341 0.01820 0.11266 D45 1.19450 0.00032 -0.00368 -0.03172 -0.03835 1.15616 D46 -1.85783 0.00436 0.01674 0.02112 0.03358 -1.82426 D47 1.01404 -0.00408 0.00313 -0.02497 -0.01647 0.99757 D48 -1.17840 0.00450 0.02043 0.04253 0.05729 -1.12111 D49 3.01484 0.00197 0.00759 0.02654 0.03381 3.04865 D50 0.14555 -0.00121 -0.00705 -0.01895 -0.02619 0.11936 D51 2.45983 -0.01025 -0.03280 -0.10723 -0.13937 2.32046 Item Value Threshold Converged? Maximum Force 0.018747 0.000450 NO RMS Force 0.005892 0.000300 NO Maximum Displacement 0.314342 0.001800 NO RMS Displacement 0.087913 0.001200 NO Predicted change in Energy=-1.961437D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004488 3.117332 -6.166964 2 6 0 -1.819921 2.459830 -6.621401 3 6 0 -0.489751 3.065628 -6.381812 4 6 0 -0.491187 4.550216 -6.417373 5 6 0 -1.841918 5.162636 -6.609594 6 6 0 -3.024265 4.489109 -6.146170 7 1 0 -3.887570 2.516995 -5.973233 8 1 0 -1.843183 1.368204 -6.580589 9 1 0 -1.855930 6.253489 -6.644084 10 1 0 -3.919617 5.064404 -5.947931 11 6 0 0.607333 5.317362 -6.382366 12 6 0 0.605119 2.306250 -6.229938 13 1 0 1.610556 4.920284 -6.305163 14 1 0 0.586424 6.397577 -6.436438 15 1 0 0.585430 1.225624 -6.218124 16 1 0 1.599055 2.708687 -6.097556 17 16 0 -1.865195 3.150044 -8.562733 18 8 0 -2.586636 2.197633 -9.352213 19 8 0 -1.977366 4.652871 -8.233907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428993 0.000000 3 C 2.524428 1.481131 0.000000 4 C 2.903884 2.485332 1.485015 0.000000 5 C 2.393900 2.702921 2.505531 1.495487 0.000000 6 C 1.372076 2.407127 2.916434 2.548288 1.437479 7 H 1.085251 2.167616 3.465993 3.983298 3.404271 8 H 2.139899 1.092637 2.180032 3.461176 3.794544 9 H 3.373768 3.793898 3.478174 2.194325 1.091488 10 H 2.162527 3.412636 3.993412 3.498413 2.182723 11 C 4.234593 3.756886 2.504775 1.340330 2.464630 12 C 3.700147 2.461230 1.341067 2.504477 3.780353 13 H 4.956649 4.233440 2.803018 2.137022 3.474333 14 H 4.871064 4.618501 3.501859 2.138773 2.729818 15 H 4.058163 2.733425 2.137387 3.500246 4.641695 16 H 4.622166 3.467815 2.138064 2.804037 4.257270 17 S 2.653067 2.060877 2.579804 2.907051 2.804607 18 O 3.341596 2.848497 3.738132 4.305676 4.107044 19 O 2.772204 2.726609 2.857026 2.349269 1.707806 6 7 8 9 10 6 C 0.000000 7 H 2.159730 0.000000 8 H 3.365074 2.422421 0.000000 9 H 2.173928 4.305692 4.885715 0.000000 10 H 1.082551 2.547735 4.286459 2.481402 0.000000 11 C 3.732331 5.311647 4.651900 2.648111 4.554777 12 C 4.236074 4.504949 2.645197 4.670008 5.306616 13 H 4.657549 6.009606 4.962000 3.729454 5.543573 14 H 4.094335 5.940546 5.587339 2.455396 4.724446 15 H 4.866766 4.662117 2.459648 5.605454 5.924921 16 H 4.954529 5.491380 3.725482 4.980084 6.002294 17 S 2.996050 3.346081 2.665396 3.648653 3.837005 18 O 3.964984 3.634821 2.987069 4.931315 4.645896 19 O 2.341253 3.649862 3.679743 2.259262 3.027769 11 12 13 14 15 11 C 0.000000 12 C 3.014969 0.000000 13 H 1.081706 2.801738 0.000000 14 H 1.081769 4.096577 1.802352 0.000000 15 H 4.095092 1.080870 3.835228 5.176559 0.000000 16 H 2.805319 1.080457 2.221350 3.840335 1.800402 17 S 3.945207 3.500910 4.506796 4.591082 3.899506 18 O 5.362289 4.466285 5.857795 6.017440 4.563915 19 O 3.248142 4.023898 4.082248 3.584399 4.730469 16 17 18 19 16 H 0.000000 17 S 4.274683 0.000000 18 O 5.326723 1.432077 0.000000 19 O 4.597242 1.542465 2.765866 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 0.666566 -0.620160 1.677753 2 6 0 0.378328 0.656696 1.104535 3 6 0 -0.940370 0.916432 0.482186 4 6 0 -1.533114 -0.270240 -0.185446 5 6 0 -0.732064 -1.524872 -0.041575 6 6 0 0.100349 -1.734316 1.111494 7 1 0 1.417699 -0.679011 2.458845 8 1 0 0.822561 1.513190 1.617305 9 1 0 -1.153676 -2.403309 -0.533448 10 1 0 0.370750 -2.743574 1.394687 11 6 0 -2.637361 -0.248793 -0.944829 12 6 0 -1.478525 2.144768 0.475735 13 1 0 -3.217889 0.645143 -1.129093 14 1 0 -3.038304 -1.120210 -1.444931 15 1 0 -1.024376 2.998249 0.959056 16 1 0 -2.415811 2.385115 -0.005010 17 16 0 1.259744 0.326145 -0.728783 18 8 0 2.618991 0.770196 -0.650596 19 8 0 0.523545 -0.986570 -1.066405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4954874 1.0217018 0.9024713 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 350.4197071380 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998249 0.050872 0.029981 0.003608 Ang= 6.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.397598610874E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 1.0001 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 -0.005062630 0.009449478 0.005259007 2 6 0.000957890 -0.003176720 -0.011759264 3 6 0.005068316 -0.001152567 0.005382149 4 6 0.007469202 0.001321657 0.006555403 5 6 -0.004284177 -0.008723364 -0.033878130 6 6 -0.005447071 -0.008404442 0.008624628 7 1 -0.001922584 -0.000170717 0.002799015 8 1 0.000653140 -0.003235787 -0.002708365 9 1 -0.001447037 0.001948656 -0.005826971 10 1 -0.000207321 -0.000015732 0.002818469 11 6 -0.001100130 -0.002039705 0.001220085 12 6 0.000562176 0.002670575 0.001144199 13 1 -0.000253834 -0.000181115 0.000653993 14 1 -0.000267055 -0.000446449 0.000119541 15 1 -0.000240453 0.000732056 0.000098447 16 1 -0.000601683 -0.000141178 0.000321503 17 16 0.009752688 -0.008939606 -0.009802447 18 8 -0.006550871 0.003367857 0.006430178 19 8 0.002921433 0.017137105 0.022548559 ------------------------------------------------------------------- Cartesian Forces: Max 0.033878130 RMS 0.007419445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020499372 RMS 0.003605436 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.15D-02 DEPred=-1.96D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-01 DXNew= 1.4270D+00 1.9592D+00 Trust test= 1.09D+00 RLast= 6.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01189 0.01449 0.01841 0.02054 0.02354 Eigenvalues --- 0.02575 0.02798 0.02835 0.02836 0.02837 Eigenvalues --- 0.02958 0.03640 0.04696 0.05059 0.05952 Eigenvalues --- 0.08234 0.10418 0.13814 0.14321 0.15179 Eigenvalues --- 0.15666 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16256 0.17398 0.19717 0.21962 0.24853 Eigenvalues --- 0.25051 0.28340 0.30628 0.32710 0.33796 Eigenvalues --- 0.34809 0.34828 0.34963 0.35043 0.35995 Eigenvalues --- 0.36002 0.36045 0.36053 0.37227 0.47584 Eigenvalues --- 0.49390 0.56415 0.61319 0.65180 0.97698 Eigenvalues --- 1.19113 RFO step: Lambda=-1.01410724D-02 EMin= 1.18863631D-02 Quartic linear search produced a step of 0.48814. Iteration 1 RMS(Cart)= 0.09253907 RMS(Int)= 0.00612149 Iteration 2 RMS(Cart)= 0.00688803 RMS(Int)= 0.00340410 Iteration 3 RMS(Cart)= 0.00004423 RMS(Int)= 0.00340394 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00340394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70041 0.00992 -0.02674 0.02602 0.00059 2.70100 R2 2.59285 -0.00679 0.01832 -0.03365 -0.01318 2.57967 R3 2.05083 0.00216 0.00518 0.00570 0.01089 2.06171 R4 2.79893 0.00581 -0.02401 0.02532 0.00205 2.80098 R5 2.06478 0.00312 -0.00146 0.01123 0.00977 2.07455 R6 3.89449 -0.00005 0.03484 -0.00484 0.02972 3.92421 R7 2.80627 -0.00059 0.00876 -0.00663 0.00317 2.80944 R8 2.53425 -0.00190 0.00835 -0.00840 -0.00005 2.53420 R9 2.82606 0.00689 -0.01195 0.02348 0.01165 2.83772 R10 2.53286 -0.00280 0.00755 -0.00989 -0.00233 2.53052 R11 2.71644 0.00868 -0.01588 0.02066 0.00544 2.72188 R12 2.06261 0.00215 0.00079 0.00725 0.00804 2.07065 R13 3.22728 -0.02050 -0.01685 -0.08563 -0.10421 3.12308 R14 2.04573 0.00068 0.00273 0.00057 0.00330 2.04903 R15 2.04413 -0.00012 0.00175 -0.00095 0.00080 2.04493 R16 2.04425 -0.00045 0.00182 -0.00215 -0.00033 2.04392 R17 2.04255 -0.00073 0.00078 -0.00302 -0.00224 2.04031 R18 2.04177 -0.00057 0.00075 -0.00243 -0.00169 2.04008 R19 2.70623 -0.00248 -0.00547 -0.00261 -0.00808 2.69815 R20 2.91484 0.00882 0.00594 0.00481 0.00742 2.92226 A1 2.06779 0.00078 0.00271 0.00307 -0.00057 2.06722 A2 2.06777 0.00139 -0.02469 0.02032 -0.00170 2.06607 A3 2.13960 -0.00229 0.01902 -0.02171 -0.00010 2.13950 A4 2.09998 -0.00260 -0.03731 -0.02843 -0.07827 2.02171 A5 2.01547 0.00009 -0.01105 0.00810 -0.00420 2.01127 A6 1.69840 0.00013 0.03684 0.01182 0.05464 1.75304 A7 2.00613 0.00100 0.00603 0.00779 0.01059 2.01671 A8 1.60593 0.00124 0.04191 0.02462 0.07347 1.67939 A9 1.94907 0.00087 -0.00008 -0.01959 -0.02378 1.92530 A10 1.98685 -0.00104 -0.00200 -0.00484 -0.01221 1.97463 A11 2.11756 0.00391 0.00022 0.02062 0.02334 2.14090 A12 2.17680 -0.00291 0.00105 -0.01434 -0.01060 2.16620 A13 1.99692 0.00075 0.00194 -0.00280 -0.00725 1.98967 A14 2.17824 -0.00236 0.00154 -0.00876 -0.00398 2.17426 A15 2.10508 0.00156 -0.00448 0.01308 0.01157 2.11666 A16 2.10550 -0.00348 -0.04223 -0.03017 -0.08600 2.01950 A17 2.00968 0.00129 0.01407 0.00791 0.02108 2.03076 A18 1.64251 0.00370 0.04349 0.03554 0.08684 1.72934 A19 2.05771 0.00029 -0.00214 0.00539 0.00372 2.06143 A20 1.67251 0.00399 0.05577 0.03753 0.10122 1.77373 A21 1.84133 -0.00424 -0.03426 -0.04253 -0.08028 1.76105 A22 2.03947 0.00003 -0.00464 -0.00119 -0.01279 2.02668 A23 2.14839 -0.00096 0.02333 -0.01365 0.01236 2.16075 A24 2.08325 0.00072 -0.02289 0.01616 -0.00405 2.07920 A25 2.15542 -0.00019 -0.00049 -0.00143 -0.00199 2.15343 A26 2.15842 -0.00018 0.00188 -0.00209 -0.00029 2.15813 A27 1.96931 0.00037 -0.00137 0.00368 0.00223 1.97154 A28 2.15614 -0.00028 0.00143 -0.00282 -0.00144 2.15470 A29 2.15796 0.00006 0.00112 -0.00001 0.00106 2.15902 A30 1.96904 0.00021 -0.00257 0.00274 0.00013 1.96917 A31 1.88350 -0.00272 -0.02014 -0.03771 -0.06341 1.82010 A32 1.69823 -0.00075 -0.00065 -0.00090 -0.00761 1.69062 A33 2.38744 -0.00229 -0.01621 -0.04766 -0.06852 2.31893 A34 2.08038 0.00138 -0.00394 0.00732 0.00154 2.08192 D1 0.56927 0.00457 0.09835 0.05231 0.14671 0.71598 D2 3.10118 0.00241 0.01103 0.03447 0.04578 -3.13623 D3 -1.11784 0.00355 0.02906 0.02185 0.04973 -1.06811 D4 -2.70454 0.00337 0.06651 0.06433 0.12858 -2.57596 D5 -0.17263 0.00121 -0.02080 0.04649 0.02764 -0.14498 D6 1.89154 0.00235 -0.00277 0.03387 0.03160 1.92314 D7 0.01659 0.00112 0.00443 0.00891 0.01385 0.03043 D8 2.99045 -0.00024 -0.03465 0.01965 -0.01517 2.97528 D9 -2.98703 0.00207 0.03942 -0.00710 0.03292 -2.95411 D10 -0.01317 0.00070 0.00034 0.00364 0.00390 -0.00927 D11 -0.58748 -0.00405 -0.09477 -0.04466 -0.13429 -0.72177 D12 2.61865 -0.00326 -0.07874 -0.06742 -0.14300 2.47565 D13 -3.12246 -0.00162 -0.00427 -0.02710 -0.02806 3.13267 D14 0.08367 -0.00083 0.01176 -0.04986 -0.03677 0.04690 D15 1.15218 -0.00351 -0.02617 -0.01997 -0.04495 1.10723 D16 -1.92488 -0.00272 -0.01014 -0.04273 -0.05366 -1.97854 D17 -1.59683 0.00366 0.02610 0.08082 0.10584 -1.49099 D18 0.92444 -0.00159 -0.01090 -0.00470 -0.01499 0.90945 D19 2.57596 0.00607 0.05765 0.10409 0.16085 2.73681 D20 -1.18596 0.00083 0.02066 0.01857 0.04003 -1.14593 D21 0.51810 0.00417 0.03262 0.08885 0.12090 0.63900 D22 3.03936 -0.00108 -0.00438 0.00333 0.00008 3.03944 D23 0.05790 -0.00079 -0.00181 -0.01434 -0.01652 0.04139 D24 -3.00148 -0.00013 0.01614 -0.03629 -0.02193 -3.02341 D25 3.13242 -0.00131 -0.01849 0.01082 -0.00620 3.12621 D26 0.07303 -0.00066 -0.00054 -0.01112 -0.01162 0.06142 D27 -0.05912 -0.00050 -0.01474 0.01365 -0.00017 -0.05930 D28 3.09241 -0.00004 -0.00995 0.02652 0.01748 3.10989 D29 -3.12888 0.00027 0.00316 -0.01224 -0.01000 -3.13888 D30 0.02265 0.00072 0.00795 0.00062 0.00765 0.03031 D31 0.50422 0.00590 0.10075 0.07424 0.16905 0.67327 D32 -3.13492 0.00209 0.02240 0.04114 0.06093 -3.07398 D33 -1.22813 -0.00046 0.00829 0.01353 0.02224 -1.20589 D34 -2.71579 0.00508 0.08379 0.09409 0.17350 -2.54230 D35 -0.07175 0.00127 0.00544 0.06099 0.06538 -0.00637 D36 1.83504 -0.00129 -0.00867 0.03337 0.02668 1.86172 D37 -0.02102 -0.00093 -0.00826 -0.01064 -0.01826 -0.03928 D38 3.11138 -0.00027 -0.00623 0.01206 0.00647 3.11785 D39 -3.07562 -0.00019 0.01057 -0.03308 -0.02315 -3.09878 D40 0.05678 0.00047 0.01259 -0.01038 0.00157 0.05835 D41 -0.55929 -0.00619 -0.10415 -0.07445 -0.17227 -0.73157 D42 2.74348 -0.00471 -0.06904 -0.08184 -0.14640 2.59707 D43 3.09307 -0.00252 -0.02622 -0.04078 -0.06633 3.02675 D44 0.11266 -0.00104 0.00889 -0.04817 -0.04046 0.07220 D45 1.15616 -0.00005 -0.01872 -0.01529 -0.03525 1.12091 D46 -1.82426 0.00143 0.01639 -0.02268 -0.00938 -1.83364 D47 0.99757 -0.00111 -0.00804 0.00449 0.00203 0.99960 D48 -1.12111 0.00124 0.02796 0.02384 0.04765 -1.07346 D49 3.04865 0.00060 0.01650 0.01575 0.03224 3.08089 D50 0.11936 -0.00017 -0.01278 -0.01457 -0.02824 0.09112 D51 2.32046 -0.00809 -0.06803 -0.12582 -0.19090 2.12956 Item Value Threshold Converged? Maximum Force 0.020499 0.000450 NO RMS Force 0.003605 0.000300 NO Maximum Displacement 0.430671 0.001800 NO RMS Displacement 0.094723 0.001200 NO Predicted change in Energy=-9.047872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934815 3.107378 -6.141532 2 6 0 -1.801072 2.456170 -6.718998 3 6 0 -0.482454 3.056058 -6.405394 4 6 0 -0.492463 4.542191 -6.444970 5 6 0 -1.840276 5.136336 -6.737131 6 6 0 -2.961998 4.472106 -6.124620 7 1 0 -3.797533 2.499063 -5.865889 8 1 0 -1.836376 1.358973 -6.709530 9 1 0 -1.879261 6.226504 -6.840410 10 1 0 -3.833583 5.054699 -5.847805 11 6 0 0.596238 5.312887 -6.326934 12 6 0 0.613431 2.317075 -6.178818 13 1 0 1.589187 4.918462 -6.155210 14 1 0 0.574478 6.393005 -6.379084 15 1 0 0.608963 1.237664 -6.154787 16 1 0 1.587531 2.736429 -5.976998 17 16 0 -1.912641 3.164174 -8.667989 18 8 0 -2.814538 2.267767 -9.317335 19 8 0 -1.995931 4.667235 -8.314156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429305 0.000000 3 C 2.467049 1.482216 0.000000 4 C 2.848833 2.477707 1.486694 0.000000 5 C 2.381056 2.680514 2.506250 1.501655 0.000000 6 C 1.365104 2.401049 2.869175 2.491213 1.440359 7 H 1.091012 2.171519 3.404564 3.928511 3.397813 8 H 2.141520 1.097805 2.192190 3.465396 3.777466 9 H 3.366241 3.773099 3.491710 2.217317 1.095743 10 H 2.164745 3.412101 3.941515 3.432544 2.184226 11 C 4.167372 3.749885 2.502601 1.339095 2.477102 12 C 3.635385 2.478097 1.341043 2.498995 3.778971 13 H 4.873071 4.227836 2.796934 2.135137 3.485300 14 H 4.813202 4.610580 3.500430 2.137339 2.745624 15 H 4.006790 2.758868 2.135544 3.495317 4.640855 16 H 4.540517 3.480192 2.137879 2.793948 4.252907 17 S 2.725996 2.076604 2.678891 2.976180 2.760955 18 O 3.287118 2.795347 3.813059 4.337686 3.979363 19 O 2.834600 2.733370 2.920596 2.402064 1.652662 6 7 8 9 10 6 C 0.000000 7 H 2.158231 0.000000 8 H 3.361658 2.420263 0.000000 9 H 2.182335 4.303868 4.869479 0.000000 10 H 1.084298 2.555955 4.288333 2.485512 0.000000 11 C 3.661815 5.237881 4.658049 2.688206 4.463132 12 C 4.175020 4.425794 2.683499 4.683466 5.232599 13 H 4.573124 5.912187 4.971088 3.769695 5.433185 14 H 4.032526 5.877128 5.591322 2.502275 4.637275 15 H 4.818121 4.592580 2.510405 5.616926 5.865169 16 H 4.871610 5.391438 3.762596 4.994472 5.897419 17 S 3.046402 3.441941 2.664606 3.566374 3.900967 18 O 3.882562 3.596146 2.929737 4.762510 4.565423 19 O 2.401131 3.733732 3.680337 2.148688 3.099998 11 12 13 14 15 11 C 0.000000 12 C 2.999520 0.000000 13 H 1.082131 2.778466 0.000000 14 H 1.081595 4.081033 1.803893 0.000000 15 H 4.078876 1.079687 3.809083 5.160333 0.000000 16 H 2.782670 1.079565 2.189299 3.815560 1.798750 17 S 4.048701 3.646174 4.653427 4.674419 4.047976 18 O 5.463392 4.647977 6.034734 6.093959 4.773173 19 O 3.329454 4.109950 4.192521 3.650998 4.817707 16 17 18 19 16 H 0.000000 17 S 4.435719 0.000000 18 O 5.545783 1.427801 0.000000 19 O 4.693775 1.546392 2.726524 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 0.546086 -0.338226 1.760400 2 6 0 0.327204 0.826788 0.961809 3 6 0 -1.014260 0.942399 0.342073 4 6 0 -1.519776 -0.345828 -0.201233 5 6 0 -0.601721 -1.510491 0.034781 6 6 0 0.062364 -1.533671 1.312704 7 1 0 1.210413 -0.258838 2.622186 8 1 0 0.742654 1.757958 1.368627 9 1 0 -0.905135 -2.466312 -0.406806 10 1 0 0.302276 -2.489191 1.765613 11 6 0 -2.641433 -0.479373 -0.920418 12 6 0 -1.661674 2.111501 0.230480 13 1 0 -3.307044 0.344062 -1.143853 14 1 0 -2.984403 -1.421311 -1.326587 15 1 0 -1.283330 3.041646 0.627231 16 1 0 -2.625978 2.219468 -0.242725 17 16 0 1.331314 0.287321 -0.773996 18 8 0 2.687770 0.657528 -0.525822 19 8 0 0.633328 -1.077928 -0.974593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5361348 0.9869736 0.8862661 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 349.9849597624 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997903 0.059008 0.020080 -0.017465 Ang= 7.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760480218298E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9998 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 -0.017514752 0.008479795 0.003091555 2 6 0.009441708 -0.005285108 -0.015333198 3 6 0.007311548 -0.000669766 -0.000748221 4 6 0.008917170 0.002314870 -0.000596397 5 6 0.003134710 -0.001931743 -0.034497123 6 6 -0.014681490 -0.008012225 0.003047699 7 1 0.000355828 0.001121413 0.003040329 8 1 0.001476749 -0.000197796 -0.003585440 9 1 0.000125326 0.001125657 -0.002066307 10 1 0.000667230 -0.001027947 0.003609470 11 6 -0.002184019 -0.001176667 0.002299193 12 6 -0.002268837 0.001923092 0.001445339 13 1 -0.000230356 0.000017334 0.000255324 14 1 -0.000140444 -0.000387496 -0.000434784 15 1 -0.000239493 0.000173556 -0.000455857 16 1 -0.000250852 0.000029175 -0.000017503 17 16 0.013367208 -0.018598988 0.008615801 18 8 -0.010288732 -0.001563147 -0.000238994 19 8 0.003001499 0.023665988 0.032569113 ------------------------------------------------------------------- Cartesian Forces: Max 0.034497123 RMS 0.009156325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028451389 RMS 0.004620999 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.16D-02 DEPred=-9.05D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 2.4000D+00 1.8593D+00 Trust test= 1.28D+00 RLast= 6.20D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01139 0.01286 0.01731 0.01922 0.02081 Eigenvalues --- 0.02616 0.02766 0.02836 0.02837 0.02850 Eigenvalues --- 0.02858 0.03737 0.04940 0.05340 0.06953 Eigenvalues --- 0.08199 0.10010 0.12871 0.13850 0.14156 Eigenvalues --- 0.15520 0.15976 0.16000 0.16000 0.16001 Eigenvalues --- 0.16042 0.16764 0.19721 0.21579 0.24884 Eigenvalues --- 0.25072 0.29525 0.30789 0.32346 0.32708 Eigenvalues --- 0.34810 0.34869 0.34963 0.35061 0.35993 Eigenvalues --- 0.36002 0.36044 0.36054 0.37548 0.47546 Eigenvalues --- 0.48950 0.56430 0.60747 0.64939 0.99760 Eigenvalues --- 1.20338 RFO step: Lambda=-8.84451778D-03 EMin= 1.13883086D-02 Quartic linear search produced a step of 0.63751. Iteration 1 RMS(Cart)= 0.09031440 RMS(Int)= 0.00694275 Iteration 2 RMS(Cart)= 0.00778275 RMS(Int)= 0.00308763 Iteration 3 RMS(Cart)= 0.00008446 RMS(Int)= 0.00308686 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00308686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70100 0.01857 0.00038 0.03643 0.03822 2.73922 R2 2.57967 -0.00383 -0.00840 0.00038 -0.00574 2.57393 R3 2.06171 -0.00014 0.00694 -0.00010 0.00685 2.06856 R4 2.80098 0.00564 0.00131 0.01300 0.01497 2.81596 R5 2.07455 0.00012 0.00623 -0.00161 0.00462 2.07917 R6 3.92421 -0.01445 0.01895 -0.05049 -0.03177 3.89245 R7 2.80944 0.00235 0.00202 0.00871 0.01174 2.82118 R8 2.53420 -0.00326 -0.00003 -0.00507 -0.00510 2.52911 R9 2.83772 0.00662 0.00743 0.01547 0.02302 2.86074 R10 2.53052 -0.00278 -0.00149 -0.00382 -0.00530 2.52522 R11 2.72188 0.01632 0.00347 0.03527 0.03933 2.76121 R12 2.07065 0.00131 0.00513 0.00452 0.00964 2.08030 R13 3.12308 -0.02845 -0.06643 -0.12008 -0.18835 2.93472 R14 2.04903 -0.00017 0.00210 -0.00015 0.00196 2.05098 R15 2.04493 -0.00018 0.00051 -0.00017 0.00034 2.04527 R16 2.04392 -0.00036 -0.00021 -0.00075 -0.00096 2.04296 R17 2.04031 -0.00018 -0.00143 -0.00017 -0.00160 2.03872 R18 2.04008 -0.00022 -0.00107 -0.00038 -0.00145 2.03863 R19 2.69815 0.00759 -0.00515 0.00697 0.00181 2.69997 R20 2.92226 0.01692 0.00473 0.01415 0.01542 2.93768 A1 2.06722 -0.00099 -0.00036 -0.00988 -0.01518 2.05204 A2 2.06607 0.00234 -0.00109 0.01357 0.01479 2.08086 A3 2.13950 -0.00122 -0.00006 -0.00017 0.00240 2.14190 A4 2.02171 0.00062 -0.04990 -0.00193 -0.06086 1.96085 A5 2.01127 -0.00015 -0.00268 0.00553 0.00385 2.01511 A6 1.75304 -0.00074 0.03483 0.00023 0.03939 1.79243 A7 2.01671 0.00062 0.00675 -0.00062 0.00580 2.02251 A8 1.67939 -0.00092 0.04684 0.00975 0.06248 1.74188 A9 1.92530 0.00013 -0.01516 -0.01424 -0.03358 1.89172 A10 1.97463 0.00000 -0.00779 -0.00256 -0.01472 1.95991 A11 2.14090 0.00039 0.01488 0.00087 0.01783 2.15872 A12 2.16620 -0.00038 -0.00676 0.00225 -0.00230 2.16389 A13 1.98967 0.00018 -0.00462 -0.00827 -0.01793 1.97174 A14 2.17426 -0.00013 -0.00254 0.00659 0.00663 2.18089 A15 2.11666 -0.00003 0.00738 0.00259 0.01237 2.12903 A16 2.01950 0.00051 -0.05483 -0.00550 -0.07162 1.94788 A17 2.03076 -0.00049 0.01344 -0.00974 0.00363 2.03440 A18 1.72934 0.00029 0.05536 0.01444 0.07502 1.80437 A19 2.06143 -0.00029 0.00237 -0.00069 0.00272 2.06415 A20 1.77373 0.00077 0.06453 0.01988 0.09023 1.86396 A21 1.76105 -0.00061 -0.05118 -0.00792 -0.06183 1.69922 A22 2.02668 -0.00087 -0.00816 -0.00757 -0.02117 2.00551 A23 2.16075 -0.00102 0.00788 -0.00016 0.01054 2.17129 A24 2.07920 0.00209 -0.00258 0.01445 0.01431 2.09351 A25 2.15343 0.00005 -0.00127 0.00058 -0.00074 2.15269 A26 2.15813 -0.00024 -0.00019 -0.00132 -0.00155 2.15657 A27 1.97154 0.00019 0.00142 0.00092 0.00229 1.97383 A28 2.15470 -0.00035 -0.00092 -0.00223 -0.00318 2.15153 A29 2.15902 0.00005 0.00068 0.00071 0.00135 2.16038 A30 1.96917 0.00030 0.00008 0.00189 0.00194 1.97111 A31 1.82010 -0.00088 -0.04042 -0.02309 -0.07347 1.74662 A32 1.69062 -0.00064 -0.00485 -0.00105 -0.01253 1.67809 A33 2.31893 -0.00280 -0.04368 -0.05123 -0.10241 2.21652 A34 2.08192 0.00217 0.00098 0.01237 0.01342 2.09534 D1 0.71598 -0.00011 0.09353 0.02344 0.11361 0.82959 D2 -3.13623 0.00153 0.02918 0.02704 0.05497 -3.08126 D3 -1.06811 0.00115 0.03171 0.01268 0.04172 -1.02638 D4 -2.57596 0.00070 0.08197 0.04872 0.12905 -2.44691 D5 -0.14498 0.00235 0.01762 0.05232 0.07041 -0.07458 D6 1.92314 0.00197 0.02015 0.03795 0.05716 1.98030 D7 0.03043 0.00041 0.00883 -0.00224 0.00652 0.03695 D8 2.97528 0.00180 -0.00967 0.03880 0.03073 3.00600 D9 -2.95411 -0.00077 0.02098 -0.02984 -0.01055 -2.96466 D10 -0.00927 0.00063 0.00249 0.01121 0.01366 0.00439 D11 -0.72177 -0.00008 -0.08561 -0.01393 -0.09513 -0.81690 D12 2.47565 -0.00032 -0.09116 -0.02473 -0.11329 2.36235 D13 3.13267 -0.00142 -0.01789 -0.02006 -0.03527 3.09740 D14 0.04690 -0.00166 -0.02344 -0.03086 -0.05343 -0.00653 D15 1.10723 -0.00126 -0.02865 -0.00897 -0.03580 1.07143 D16 -1.97854 -0.00150 -0.03421 -0.01977 -0.05397 -2.03250 D17 -1.49099 0.00478 0.06747 0.09023 0.15564 -1.33536 D18 0.90945 0.00089 -0.00955 0.02135 0.01253 0.92198 D19 2.73681 0.00454 0.10254 0.08960 0.19076 2.92758 D20 -1.14593 0.00065 0.02552 0.02071 0.04766 -1.09827 D21 0.63900 0.00426 0.07708 0.09036 0.16596 0.80496 D22 3.03944 0.00037 0.00005 0.02148 0.02286 3.06230 D23 0.04139 -0.00057 -0.01053 -0.01733 -0.02803 0.01335 D24 -3.02341 -0.00085 -0.01398 -0.03073 -0.04616 -3.06957 D25 3.12621 -0.00030 -0.00396 -0.00640 -0.00906 3.11715 D26 0.06142 -0.00058 -0.00741 -0.01979 -0.02719 0.03423 D27 -0.05930 0.00048 -0.00011 0.01758 0.01841 -0.04089 D28 3.10989 0.00017 0.01114 0.00003 0.01211 3.12200 D29 -3.13888 0.00019 -0.00637 0.00574 -0.00158 -3.14046 D30 0.03031 -0.00011 0.00488 -0.01181 -0.00787 0.02243 D31 0.67327 0.00140 0.10777 0.03945 0.14198 0.81526 D32 -3.07398 0.00089 0.03884 0.01432 0.05175 -3.02224 D33 -1.20589 0.00018 0.01418 0.01021 0.02382 -1.18207 D34 -2.54230 0.00166 0.11061 0.05257 0.15928 -2.38302 D35 -0.00637 0.00115 0.04168 0.02744 0.06904 0.06267 D36 1.86172 0.00045 0.01701 0.02333 0.04111 1.90284 D37 -0.03928 -0.00009 -0.01164 0.00814 -0.00280 -0.04208 D38 3.11785 -0.00021 0.00412 -0.00739 -0.00257 3.11528 D39 -3.09878 -0.00040 -0.01476 -0.00575 -0.02121 -3.11999 D40 0.05835 -0.00051 0.00100 -0.02128 -0.02098 0.03738 D41 -0.73157 -0.00077 -0.10983 -0.02913 -0.13308 -0.86465 D42 2.59707 -0.00174 -0.09333 -0.06656 -0.15591 2.44116 D43 3.02675 -0.00018 -0.04228 -0.00024 -0.04084 2.98591 D44 0.07220 -0.00115 -0.02579 -0.03767 -0.06367 0.00854 D45 1.12091 0.00019 -0.02247 -0.00310 -0.02541 1.09550 D46 -1.83364 -0.00079 -0.00598 -0.04053 -0.04824 -1.88188 D47 0.99960 0.00015 0.00129 0.02483 0.03197 1.03156 D48 -1.07346 -0.00072 0.03038 0.02013 0.04814 -1.02532 D49 3.08089 -0.00045 0.02056 0.01668 0.03838 3.11927 D50 0.09112 -0.00013 -0.01800 -0.02635 -0.04655 0.04457 D51 2.12956 -0.00384 -0.12170 -0.09288 -0.20800 1.92157 Item Value Threshold Converged? Maximum Force 0.028451 0.000450 NO RMS Force 0.004621 0.000300 NO Maximum Displacement 0.424457 0.001800 NO RMS Displacement 0.092126 0.001200 NO Predicted change in Energy=-8.416569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887498 3.095849 -6.135994 2 6 0 -1.778799 2.451102 -6.811443 3 6 0 -0.464344 3.044138 -6.435901 4 6 0 -0.483640 4.536341 -6.477476 5 6 0 -1.832621 5.099024 -6.871608 6 6 0 -2.919225 4.457547 -6.134848 7 1 0 -3.716961 2.484335 -5.766851 8 1 0 -1.818526 1.352006 -6.842442 9 1 0 -1.883887 6.186581 -7.034256 10 1 0 -3.751858 5.051275 -5.771313 11 6 0 0.576090 5.321963 -6.264319 12 6 0 0.620389 2.317997 -6.140534 13 1 0 1.554734 4.942167 -6.000861 14 1 0 0.541712 6.400902 -6.323139 15 1 0 0.621663 1.239462 -6.114784 16 1 0 1.577336 2.745752 -5.885426 17 16 0 -1.946794 3.161917 -8.737390 18 8 0 -3.039151 2.367189 -9.202709 19 8 0 -1.981733 4.668630 -8.356297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449532 0.000000 3 C 2.442190 1.490139 0.000000 4 C 2.823147 2.477336 1.492907 0.000000 5 C 2.380463 2.649153 2.506906 1.513836 0.000000 6 C 1.362068 2.405030 2.848647 2.460828 1.461170 7 H 1.094635 2.201987 3.367570 3.894879 3.407027 8 H 2.163967 1.100250 2.205084 3.472047 3.747158 9 H 3.371458 3.743594 3.499725 2.234723 1.100846 10 H 2.168825 3.425746 3.908711 3.383056 2.212781 11 C 4.119283 3.753225 2.510066 1.336288 2.494071 12 C 3.593097 2.494783 1.338347 2.500693 3.779662 13 H 4.812544 4.239681 2.805076 2.132329 3.500997 14 H 4.766328 4.606966 3.506099 2.133484 2.762818 15 H 3.969992 2.777701 2.130583 3.496091 4.636002 16 H 4.485543 3.493991 2.135537 2.793628 4.258903 17 S 2.767047 2.059794 2.740141 3.022759 2.691944 18 O 3.155738 2.704382 3.839676 4.320041 3.788492 19 O 2.867716 2.710201 2.937577 2.406606 1.552989 6 7 8 9 10 6 C 0.000000 7 H 2.159947 0.000000 8 H 3.369956 2.458275 0.000000 9 H 2.206902 4.321239 4.838819 0.000000 10 H 1.085334 2.567182 4.309255 2.524532 0.000000 11 C 3.602944 5.170097 4.672148 2.718797 4.364340 12 C 4.136009 4.356595 2.715534 4.694261 5.169495 13 H 4.502124 5.821209 4.997640 3.800077 5.312675 14 H 3.973684 5.812509 5.597477 2.536760 4.534396 15 H 4.784805 4.527077 2.548858 5.621138 5.811676 16 H 4.817833 5.302074 3.793454 5.013899 5.807647 17 S 3.065534 3.523735 2.623557 3.471774 3.952916 18 O 3.714263 3.504037 2.844535 4.541429 4.414380 19 O 2.420389 3.806231 3.649436 2.015327 3.156248 11 12 13 14 15 11 C 0.000000 12 C 3.006842 0.000000 13 H 1.082312 2.789047 0.000000 14 H 1.081088 4.087744 1.804989 0.000000 15 H 4.085493 1.078842 3.820160 5.166262 0.000000 16 H 2.789788 1.078797 2.199563 3.824164 1.798562 17 S 4.140872 3.747838 4.787335 4.744712 4.143774 18 O 5.516774 4.771957 6.163288 6.114356 4.920225 19 O 3.368334 4.148026 4.257875 3.674544 4.853992 16 17 18 19 16 H 0.000000 17 S 4.552624 0.000000 18 O 5.697335 1.428761 0.000000 19 O 4.740215 1.554554 2.670426 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 0.498560 -0.080828 1.773912 2 6 0 0.306862 0.963778 0.787407 3 6 0 -1.067960 0.954972 0.212687 4 6 0 -1.506922 -0.415487 -0.184712 5 6 0 -0.466061 -1.476169 0.103841 6 6 0 0.084597 -1.337427 1.450149 7 1 0 1.075017 0.137591 2.678465 8 1 0 0.706792 1.951630 1.060816 9 1 0 -0.678727 -2.489300 -0.270590 10 1 0 0.280523 -2.221042 2.049138 11 6 0 -2.659587 -0.702869 -0.796626 12 6 0 -1.804166 2.057978 0.032273 13 1 0 -3.410193 0.040815 -1.030982 14 1 0 -2.944683 -1.701916 -1.095589 15 1 0 -1.475060 3.043386 0.323070 16 1 0 -2.792704 2.055325 -0.399687 17 16 0 1.368010 0.258432 -0.830988 18 8 0 2.700096 0.542453 -0.399436 19 8 0 0.679772 -1.134340 -0.887116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5863555 0.9731886 0.8775839 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 350.4632846667 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998362 0.054337 0.006563 -0.016666 Ang= 6.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173713497973E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9995 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 -0.017017844 0.010364950 0.000430628 2 6 0.010375390 -0.000770868 -0.016435836 3 6 0.003644872 0.003387849 -0.003283116 4 6 0.006580312 -0.001132761 -0.003131941 5 6 0.005001864 0.004702237 -0.024321796 6 6 -0.014135683 -0.012447057 -0.000748919 7 1 0.003769936 0.001555463 0.001459364 8 1 0.001102986 0.001889954 -0.001668059 9 1 0.000637270 0.002859939 0.004702585 10 1 0.002942472 -0.001205138 0.002325303 11 6 -0.002257601 -0.000941898 0.001688447 12 6 -0.002569889 0.000473171 0.000328733 13 1 -0.000230795 0.000157229 0.000099977 14 1 0.000017762 -0.000084758 -0.000236819 15 1 -0.000011175 -0.000476295 -0.000251389 16 1 0.000147773 0.000218545 0.000069313 17 16 0.014492233 -0.034242538 0.019704172 18 8 -0.014846807 -0.004848510 -0.007134463 19 8 0.002356925 0.030540488 0.026403816 ------------------------------------------------------------------- Cartesian Forces: Max 0.034242538 RMS 0.009955575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028793825 RMS 0.004997421 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.77D-03 DEPred=-8.42D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-01 DXNew= 3.1269D+00 1.9419D+00 Trust test= 1.16D+00 RLast= 6.47D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01099 0.01304 0.01675 0.01943 0.02084 Eigenvalues --- 0.02655 0.02835 0.02836 0.02839 0.02850 Eigenvalues --- 0.02909 0.04405 0.05486 0.05611 0.07162 Eigenvalues --- 0.08622 0.09646 0.12242 0.13356 0.13959 Eigenvalues --- 0.15579 0.15907 0.15999 0.16000 0.16001 Eigenvalues --- 0.16008 0.16325 0.19901 0.21087 0.23293 Eigenvalues --- 0.24940 0.25672 0.30500 0.31249 0.32613 Eigenvalues --- 0.34845 0.34875 0.34963 0.35099 0.35996 Eigenvalues --- 0.36004 0.36048 0.36058 0.37476 0.46471 Eigenvalues --- 0.48453 0.56431 0.57262 0.63405 0.99789 Eigenvalues --- 1.20525 RFO step: Lambda=-7.35538915D-03 EMin= 1.09907137D-02 Quartic linear search produced a step of 0.34179. Iteration 1 RMS(Cart)= 0.05211932 RMS(Int)= 0.00238651 Iteration 2 RMS(Cart)= 0.00262492 RMS(Int)= 0.00079760 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00079759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73922 0.01337 0.01306 0.03094 0.04419 2.78341 R2 2.57393 -0.00626 -0.00196 -0.01838 -0.01956 2.55437 R3 2.06856 -0.00323 0.00234 -0.00808 -0.00574 2.06282 R4 2.81596 0.00231 0.00512 0.01167 0.01689 2.83284 R5 2.07917 -0.00188 0.00158 -0.00327 -0.00169 2.07748 R6 3.89245 -0.02149 -0.01086 -0.06753 -0.07830 3.81414 R7 2.82118 0.00056 0.00401 -0.00216 0.00178 2.82297 R8 2.52911 -0.00206 -0.00174 -0.00320 -0.00494 2.52417 R9 2.86074 0.00384 0.00787 0.01550 0.02322 2.88395 R10 2.52522 -0.00222 -0.00181 -0.00457 -0.00638 2.51883 R11 2.76121 0.01254 0.01344 0.03300 0.04693 2.80814 R12 2.08030 0.00210 0.00330 0.00978 0.01308 2.09337 R13 2.93472 -0.02001 -0.06438 -0.08158 -0.14650 2.78823 R14 2.05098 -0.00214 0.00067 -0.00579 -0.00512 2.04587 R15 2.04527 -0.00024 0.00012 -0.00072 -0.00060 2.04467 R16 2.04296 -0.00007 -0.00033 -0.00042 -0.00074 2.04222 R17 2.03872 0.00047 -0.00055 0.00111 0.00056 2.03928 R18 2.03863 0.00023 -0.00050 0.00048 -0.00002 2.03861 R19 2.69997 0.01637 0.00062 0.01536 0.01598 2.71594 R20 2.93768 0.02879 0.00527 0.02981 0.03430 2.97198 A1 2.05204 0.00056 -0.00519 -0.00405 -0.01053 2.04151 A2 2.08086 -0.00032 0.00506 0.00345 0.00869 2.08956 A3 2.14190 0.00009 0.00082 0.00530 0.00638 2.14828 A4 1.96085 0.00066 -0.02080 0.00800 -0.01465 1.94620 A5 2.01511 0.00016 0.00131 0.00059 0.00248 2.01760 A6 1.79243 -0.00039 0.01346 -0.01623 -0.00226 1.79017 A7 2.02251 0.00073 0.00198 0.00108 0.00310 2.02561 A8 1.74188 0.00037 0.02136 0.00626 0.02915 1.77102 A9 1.89172 -0.00191 -0.01148 -0.00228 -0.01471 1.87701 A10 1.95991 0.00165 -0.00503 0.00432 -0.00187 1.95804 A11 2.15872 -0.00213 0.00609 -0.00384 0.00264 2.16137 A12 2.16389 0.00054 -0.00079 0.00021 -0.00018 2.16372 A13 1.97174 0.00030 -0.00613 -0.00343 -0.01094 1.96080 A14 2.18089 0.00056 0.00227 0.00292 0.00572 2.18660 A15 2.12903 -0.00077 0.00423 0.00154 0.00628 2.13531 A16 1.94788 0.00118 -0.02448 0.00103 -0.02621 1.92167 A17 2.03440 -0.00084 0.00124 -0.01364 -0.01353 2.02087 A18 1.80437 -0.00155 0.02564 -0.00295 0.02357 1.82793 A19 2.06415 -0.00020 0.00093 -0.01419 -0.01425 2.04990 A20 1.86396 -0.00236 0.03084 -0.00671 0.02535 1.88930 A21 1.69922 0.00352 -0.02113 0.04622 0.02495 1.72417 A22 2.00551 0.00059 -0.00723 0.00426 -0.00424 2.00127 A23 2.17129 -0.00040 0.00360 0.00033 0.00365 2.17494 A24 2.09351 0.00033 0.00489 0.00391 0.00850 2.10201 A25 2.15269 0.00012 -0.00025 0.00051 0.00026 2.15295 A26 2.15657 -0.00010 -0.00053 -0.00072 -0.00125 2.15532 A27 1.97383 -0.00002 0.00078 0.00018 0.00096 1.97479 A28 2.15153 -0.00001 -0.00109 -0.00013 -0.00121 2.15031 A29 2.16038 -0.00013 0.00046 -0.00079 -0.00033 2.16004 A30 1.97111 0.00015 0.00066 0.00091 0.00157 1.97268 A31 1.74662 0.00489 -0.02511 0.02366 -0.00439 1.74223 A32 1.67809 -0.00150 -0.00428 0.00005 -0.00625 1.67184 A33 2.21652 -0.00243 -0.03500 -0.03698 -0.07415 2.14237 A34 2.09534 -0.00042 0.00459 0.01074 0.01469 2.11003 D1 0.82959 -0.00269 0.03883 -0.00376 0.03443 0.86402 D2 -3.08126 -0.00065 0.01879 0.00743 0.02578 -3.05548 D3 -1.02638 -0.00316 0.01426 -0.00570 0.00768 -1.01871 D4 -2.44691 0.00005 0.04411 0.03427 0.07818 -2.36873 D5 -0.07458 0.00209 0.02407 0.04546 0.06953 -0.00505 D6 1.98030 -0.00042 0.01954 0.03233 0.05143 2.03173 D7 0.03695 -0.00063 0.00223 -0.00850 -0.00639 0.03056 D8 3.00600 0.00288 0.01050 0.04848 0.05925 3.06525 D9 -2.96466 -0.00344 -0.00361 -0.04778 -0.05187 -3.01654 D10 0.00439 0.00007 0.00467 0.00921 0.01377 0.01816 D11 -0.81690 0.00273 -0.03252 0.01845 -0.01314 -0.83004 D12 2.36235 0.00116 -0.03872 -0.00132 -0.03945 2.32290 D13 3.09740 0.00095 -0.01205 0.00741 -0.00411 3.09329 D14 -0.00653 -0.00062 -0.01826 -0.01235 -0.03042 -0.03695 D15 1.07143 0.00268 -0.01224 0.00576 -0.00636 1.06507 D16 -2.03250 0.00111 -0.01845 -0.01401 -0.03267 -2.06518 D17 -1.33536 0.00358 0.05319 0.06829 0.12076 -1.21460 D18 0.92198 0.00194 0.00428 0.03603 0.03996 0.96194 D19 2.92758 0.00287 0.06520 0.06253 0.12732 3.05490 D20 -1.09827 0.00122 0.01629 0.03028 0.04652 -1.05175 D21 0.80496 0.00264 0.05672 0.05913 0.11549 0.92045 D22 3.06230 0.00099 0.00781 0.02687 0.03469 3.09699 D23 0.01335 -0.00016 -0.00958 -0.02278 -0.03246 -0.01911 D24 -3.06957 -0.00172 -0.01578 -0.04262 -0.05859 -3.12816 D25 3.11715 0.00135 -0.00310 -0.00305 -0.00604 3.11111 D26 0.03423 -0.00021 -0.00929 -0.02288 -0.03216 0.00206 D27 -0.04089 0.00109 0.00629 0.01174 0.01823 -0.02266 D28 3.12200 0.00091 0.00414 0.01239 0.01673 3.13873 D29 -3.14046 -0.00067 -0.00054 -0.01039 -0.01112 3.13161 D30 0.02243 -0.00086 -0.00269 -0.00974 -0.01263 0.00981 D31 0.81526 -0.00250 0.04853 0.00930 0.05664 0.87189 D32 -3.02224 -0.00237 0.01769 -0.02944 -0.01153 -3.03377 D33 -1.18207 0.00057 0.00814 0.01824 0.02640 -1.15567 D34 -2.38302 -0.00094 0.05444 0.02852 0.08188 -2.30114 D35 0.06267 -0.00081 0.02360 -0.01021 0.01371 0.07638 D36 1.90284 0.00212 0.01405 0.03747 0.05164 1.95448 D37 -0.04208 0.00073 -0.00096 0.00722 0.00645 -0.03563 D38 3.11528 0.00066 -0.00088 0.00956 0.00887 3.12415 D39 -3.11999 -0.00100 -0.00725 -0.01417 -0.02161 3.14159 D40 0.03738 -0.00107 -0.00717 -0.01182 -0.01919 0.01819 D41 -0.86465 0.00315 -0.04549 0.00611 -0.03781 -0.90245 D42 2.44116 -0.00011 -0.05329 -0.04773 -0.10000 2.34116 D43 2.98591 0.00328 -0.01396 0.04519 0.03144 3.01735 D44 0.00854 0.00002 -0.02176 -0.00865 -0.03075 -0.02222 D45 1.09550 0.00059 -0.00869 -0.00057 -0.00925 1.08625 D46 -1.88188 -0.00267 -0.01649 -0.05441 -0.07144 -1.95332 D47 1.03156 0.00063 0.01093 0.03406 0.04630 1.07787 D48 -1.02532 0.00104 0.01645 0.03715 0.05334 -0.97198 D49 3.11927 0.00052 0.01312 0.03473 0.04816 -3.11576 D50 0.04457 -0.00127 -0.01591 -0.04195 -0.05936 -0.01479 D51 1.92157 0.00300 -0.07109 -0.02413 -0.09312 1.82845 Item Value Threshold Converged? Maximum Force 0.028794 0.000450 NO RMS Force 0.004997 0.000300 NO Maximum Displacement 0.264032 0.001800 NO RMS Displacement 0.052111 0.001200 NO Predicted change in Energy=-5.538795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880794 3.095165 -6.150373 2 6 0 -1.763543 2.442701 -6.854310 3 6 0 -0.444994 3.041106 -6.466275 4 6 0 -0.469802 4.534243 -6.505216 5 6 0 -1.821733 5.080527 -6.955669 6 6 0 -2.914990 4.446237 -6.174218 7 1 0 -3.675928 2.486507 -5.715768 8 1 0 -1.802910 1.344733 -6.893024 9 1 0 -1.872184 6.176661 -7.107614 10 1 0 -3.712233 5.048698 -5.757652 11 6 0 0.562499 5.329021 -6.223559 12 6 0 0.630750 2.320810 -6.137441 13 1 0 1.527632 4.959569 -5.903040 14 1 0 0.516536 6.407456 -6.276160 15 1 0 0.632287 1.242169 -6.104690 16 1 0 1.579812 2.752724 -5.860837 17 16 0 -1.974615 3.126021 -8.741714 18 8 0 -3.178871 2.437912 -9.118360 19 8 0 -1.950032 4.651919 -8.361668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472918 0.000000 3 C 2.456794 1.499076 0.000000 4 C 2.830149 2.483985 1.493851 0.000000 5 C 2.389931 2.640414 2.508815 1.526123 0.000000 6 C 1.351715 2.408841 2.856672 2.469059 1.486002 7 H 1.091597 2.226076 3.363000 3.885318 3.421160 8 H 2.185721 1.099355 2.214437 3.478584 3.736366 9 H 3.380713 3.744119 3.504268 2.242119 1.107765 10 H 2.159122 3.433842 3.899669 3.367027 2.238358 11 C 4.105087 3.760208 2.511675 1.332910 2.506451 12 C 3.595933 2.502278 1.335733 2.499152 3.781561 13 H 4.792848 4.251044 2.808735 2.129146 3.512962 14 H 4.746467 4.610022 3.506138 2.129379 2.773080 15 H 3.972080 2.782662 2.127781 3.494678 4.634584 16 H 4.483091 3.501589 2.132970 2.791048 4.264719 17 S 2.745388 2.018358 2.743095 3.041295 2.652060 18 O 3.054468 2.670037 3.856355 4.308385 3.674571 19 O 2.860004 2.680961 2.907296 2.377255 1.475466 6 7 8 9 10 6 C 0.000000 7 H 2.151684 0.000000 8 H 3.372348 2.489533 0.000000 9 H 2.225543 4.336815 4.837187 0.000000 10 H 1.082627 2.562791 4.319020 2.545678 0.000000 11 C 3.588130 5.128548 4.681655 2.725386 4.309174 12 C 4.134135 4.330443 2.728797 4.698245 5.142675 13 H 4.480395 5.764386 5.013942 3.806713 5.242639 14 H 3.953751 5.767551 5.602813 2.539797 4.471863 15 H 4.780592 4.501150 2.561674 5.623829 5.786618 16 H 4.813465 5.264477 3.806660 5.019370 5.769565 17 S 3.036332 3.529843 2.572959 3.462251 3.952293 18 O 3.573650 3.439049 2.835565 4.441708 4.288943 19 O 2.399665 3.829950 3.621607 1.975741 3.169177 11 12 13 14 15 11 C 0.000000 12 C 3.010217 0.000000 13 H 1.081993 2.796854 0.000000 14 H 1.080695 4.090595 1.804969 0.000000 15 H 4.089176 1.079139 3.829017 5.169429 0.000000 16 H 2.793528 1.078786 2.207865 3.828853 1.799735 17 S 4.198959 3.770746 4.866796 4.801313 4.159174 18 O 5.544027 4.838677 6.232833 6.123023 5.003692 19 O 3.367906 4.128158 4.270088 3.676304 4.836188 16 17 18 19 16 H 0.000000 17 S 4.590507 0.000000 18 O 5.775433 1.437215 0.000000 19 O 4.724499 1.572706 2.642811 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 0.521865 -0.004127 1.749955 2 6 0 0.306578 1.010337 0.704011 3 6 0 -1.089354 0.951939 0.160695 4 6 0 -1.506348 -0.442812 -0.174532 5 6 0 -0.400114 -1.459406 0.093486 6 6 0 0.146555 -1.270432 1.462297 7 1 0 1.043897 0.268478 2.669060 8 1 0 0.696011 2.013688 0.928086 9 1 0 -0.609176 -2.496740 -0.234194 10 1 0 0.308912 -2.122264 2.110451 11 6 0 -2.686325 -0.791445 -0.687130 12 6 0 -1.864362 2.025457 -0.015673 13 1 0 -3.481739 -0.084767 -0.883683 14 1 0 -2.952116 -1.809566 -0.933473 15 1 0 -1.553655 3.026958 0.239273 16 1 0 -2.867896 1.982283 -0.409165 17 16 0 1.371486 0.276419 -0.845540 18 8 0 2.703066 0.460831 -0.337136 19 8 0 0.659560 -1.125561 -0.877411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6276263 0.9722364 0.8732554 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 351.0894653426 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.015779 -0.003656 -0.007000 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.241714663755E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9993 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 -0.006977703 0.001866331 -0.001169757 2 6 0.005918384 0.005076419 -0.015191105 3 6 -0.002705866 0.004297611 -0.002451851 4 6 0.000265258 -0.003230224 -0.001929571 5 6 0.003858530 0.007332099 -0.003130343 6 6 -0.005609190 -0.004754115 -0.001001617 7 1 0.003638682 0.000047278 -0.000075566 8 1 0.000880858 0.001674606 0.000948804 9 1 0.000359709 0.001535945 0.006317506 10 1 0.002462707 0.000331954 0.000528874 11 6 -0.000702039 0.000437833 0.001752156 12 6 -0.001394033 -0.001398083 0.000114601 13 1 0.000153181 0.000202946 -0.000287507 14 1 0.000174182 0.000245494 -0.000155528 15 1 0.000234804 -0.000543534 -0.000178448 16 1 0.000441358 0.000207983 -0.000099246 17 16 0.010750397 -0.039829575 0.018372709 18 8 -0.012594346 -0.002756508 -0.007206767 19 8 0.000845128 0.029255540 0.004842657 ------------------------------------------------------------------- Cartesian Forces: Max 0.039829575 RMS 0.008097564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031120969 RMS 0.004258021 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.80D-03 DEPred=-5.54D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 3.2658D+00 1.2695D+00 Trust test= 1.23D+00 RLast= 4.23D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01136 0.01418 0.01680 0.01969 0.02079 Eigenvalues --- 0.02674 0.02836 0.02836 0.02841 0.02853 Eigenvalues --- 0.02916 0.04709 0.05325 0.05651 0.06935 Eigenvalues --- 0.08440 0.09257 0.12040 0.12873 0.13526 Eigenvalues --- 0.15577 0.15833 0.15997 0.16000 0.16000 Eigenvalues --- 0.16002 0.16485 0.18203 0.20966 0.21502 Eigenvalues --- 0.24999 0.25277 0.30509 0.32066 0.34600 Eigenvalues --- 0.34825 0.34963 0.35040 0.35445 0.35999 Eigenvalues --- 0.36008 0.36053 0.36057 0.37577 0.42601 Eigenvalues --- 0.48236 0.55622 0.56434 0.63338 0.91208 Eigenvalues --- 1.18717 RFO step: Lambda=-5.71757645D-03 EMin= 1.13589481D-02 Quartic linear search produced a step of 0.51696. Iteration 1 RMS(Cart)= 0.03471930 RMS(Int)= 0.00128620 Iteration 2 RMS(Cart)= 0.00142896 RMS(Int)= 0.00047093 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00047093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78341 0.00321 0.02285 0.01407 0.03646 2.81987 R2 2.55437 0.00020 -0.01011 -0.00485 -0.01469 2.53968 R3 2.06282 -0.00271 -0.00297 -0.00934 -0.01231 2.05051 R4 2.83284 -0.00206 0.00873 -0.00361 0.00517 2.83801 R5 2.07748 -0.00174 -0.00087 -0.00452 -0.00539 2.07209 R6 3.81414 -0.01836 -0.04048 -0.06944 -0.10990 3.70424 R7 2.82297 0.00011 0.00092 -0.00901 -0.00840 2.81457 R8 2.52417 0.00032 -0.00255 -0.00078 -0.00333 2.52084 R9 2.88395 0.00002 0.01200 0.00243 0.01415 2.89810 R10 2.51883 0.00051 -0.00330 -0.00026 -0.00356 2.51528 R11 2.80814 0.00367 0.02426 0.01734 0.04230 2.85044 R12 2.09337 0.00064 0.00676 0.00249 0.00925 2.10263 R13 2.78823 0.00004 -0.07573 0.01434 -0.06135 2.72688 R14 2.04587 -0.00143 -0.00264 -0.00469 -0.00733 2.03854 R15 2.04467 -0.00002 -0.00031 -0.00035 -0.00066 2.04401 R16 2.04222 0.00025 -0.00038 0.00043 0.00004 2.04226 R17 2.03928 0.00054 0.00029 0.00147 0.00176 2.04104 R18 2.03861 0.00045 -0.00001 0.00129 0.00128 2.03989 R19 2.71594 0.01376 0.00826 0.01665 0.02490 2.74085 R20 2.97198 0.03112 0.01773 0.04132 0.05905 3.03103 A1 2.04151 0.00155 -0.00544 0.00220 -0.00398 2.03753 A2 2.08956 -0.00261 0.00449 -0.00973 -0.00573 2.08383 A3 2.14828 0.00127 0.00330 0.00999 0.01283 2.16111 A4 1.94620 -0.00161 -0.00757 0.01551 0.00786 1.95405 A5 2.01760 0.00018 0.00128 -0.00402 -0.00242 2.01518 A6 1.79017 0.00174 -0.00117 -0.01734 -0.01909 1.77108 A7 2.02561 0.00082 0.00160 -0.00467 -0.00333 2.02228 A8 1.77102 0.00228 0.01507 -0.00344 0.01208 1.78310 A9 1.87701 -0.00310 -0.00760 0.01195 0.00441 1.88142 A10 1.95804 0.00275 -0.00097 0.01282 0.01155 1.96959 A11 2.16137 -0.00352 0.00137 -0.01566 -0.01434 2.14702 A12 2.16372 0.00079 -0.00009 0.00294 0.00279 2.16651 A13 1.96080 0.00089 -0.00566 0.00431 -0.00199 1.95880 A14 2.18660 0.00052 0.00295 0.00128 0.00439 2.19100 A15 2.13531 -0.00137 0.00325 -0.00540 -0.00200 2.13331 A16 1.92167 -0.00075 -0.01355 0.00957 -0.00443 1.91725 A17 2.02087 0.00008 -0.00700 -0.01253 -0.02092 1.99995 A18 1.82793 -0.00146 0.01218 -0.01907 -0.00730 1.82064 A19 2.04990 -0.00006 -0.00737 -0.01640 -0.02540 2.02450 A20 1.88930 -0.00143 0.01310 -0.02650 -0.01311 1.87620 A21 1.72417 0.00374 0.01290 0.06778 0.08132 1.80549 A22 2.00127 0.00077 -0.00219 0.00877 0.00653 2.00780 A23 2.17494 0.00098 0.00189 0.00316 0.00363 2.17857 A24 2.10201 -0.00147 0.00439 -0.00890 -0.00592 2.09610 A25 2.15295 0.00022 0.00013 0.00182 0.00192 2.15487 A26 2.15532 0.00003 -0.00065 -0.00006 -0.00074 2.15458 A27 1.97479 -0.00024 0.00050 -0.00153 -0.00106 1.97373 A28 2.15031 0.00026 -0.00063 0.00176 0.00111 2.15142 A29 2.16004 -0.00016 -0.00017 -0.00131 -0.00151 2.15853 A30 1.97268 -0.00009 0.00081 -0.00024 0.00054 1.97322 A31 1.74223 0.00628 -0.00227 0.05689 0.05555 1.79779 A32 1.67184 0.00013 -0.00323 0.00968 0.00566 1.67750 A33 2.14237 -0.00196 -0.03833 -0.01585 -0.05506 2.08731 A34 2.11003 -0.00538 0.00759 -0.00583 0.00070 2.11073 D1 0.86402 -0.00187 0.01780 -0.02897 -0.01100 0.85302 D2 -3.05548 -0.00218 0.01333 -0.02352 -0.01011 -3.06558 D3 -1.01871 -0.00473 0.00397 -0.02225 -0.01814 -1.03685 D4 -2.36873 0.00070 0.04042 0.00065 0.04090 -2.32784 D5 -0.00505 0.00039 0.03594 0.00610 0.04179 0.03675 D6 2.03173 -0.00215 0.02659 0.00737 0.03376 2.06548 D7 0.03056 -0.00103 -0.00330 -0.00576 -0.00920 0.02136 D8 3.06525 0.00190 0.03063 0.02621 0.05683 3.12208 D9 -3.01654 -0.00348 -0.02682 -0.03533 -0.06252 -3.07905 D10 0.01816 -0.00055 0.00712 -0.00336 0.00351 0.02167 D11 -0.83004 0.00198 -0.00679 0.03775 0.03098 -0.79906 D12 2.32290 0.00039 -0.02039 0.02834 0.00806 2.33097 D13 3.09329 0.00260 -0.00212 0.03190 0.02962 3.12291 D14 -0.03695 0.00102 -0.01573 0.02249 0.00670 -0.03025 D15 1.06507 0.00449 -0.00329 0.02188 0.01803 1.08310 D16 -2.06518 0.00291 -0.01689 0.01247 -0.00489 -2.07007 D17 -1.21460 0.00192 0.06243 0.02807 0.08996 -1.12463 D18 0.96194 0.00145 0.02066 0.02808 0.04812 1.01006 D19 3.05490 0.00230 0.06582 0.01829 0.08382 3.13872 D20 -1.05175 0.00182 0.02405 0.01830 0.04198 -1.00976 D21 0.92045 0.00158 0.05970 0.02007 0.07947 0.99992 D22 3.09699 0.00110 0.01793 0.02008 0.03763 3.13462 D23 -0.01911 0.00015 -0.01678 -0.01880 -0.03591 -0.05502 D24 -3.12816 -0.00131 -0.03029 -0.02533 -0.05580 3.09922 D25 3.11111 0.00171 -0.00312 -0.00951 -0.01282 3.09829 D26 0.00206 0.00024 -0.01663 -0.01604 -0.03271 -0.03065 D27 -0.02266 0.00110 0.00942 0.01190 0.02124 -0.00142 D28 3.13873 0.00070 0.00865 -0.00218 0.00638 -3.13808 D29 3.13161 -0.00067 -0.00575 0.00135 -0.00431 3.12729 D30 0.00981 -0.00107 -0.00653 -0.01273 -0.01917 -0.00937 D31 0.87189 -0.00228 0.02928 -0.01455 0.01465 0.88655 D32 -3.03377 -0.00311 -0.00596 -0.04203 -0.04751 -3.08128 D33 -1.15567 0.00053 0.01365 0.02204 0.03574 -1.11993 D34 -2.30114 -0.00083 0.04233 -0.00811 0.03393 -2.26722 D35 0.07638 -0.00165 0.00709 -0.03559 -0.02824 0.04814 D36 1.95448 0.00198 0.02670 0.02848 0.05501 2.00949 D37 -0.03563 0.00109 0.00334 0.01605 0.01936 -0.01627 D38 3.12415 0.00066 0.00459 -0.00040 0.00416 3.12832 D39 3.14159 -0.00056 -0.01117 0.00872 -0.00243 3.13916 D40 0.01819 -0.00099 -0.00992 -0.00773 -0.01762 0.00057 D41 -0.90245 0.00311 -0.01954 0.02888 0.00951 -0.89294 D42 2.34116 0.00016 -0.05170 -0.00239 -0.05373 2.28743 D43 3.01735 0.00389 0.01625 0.05471 0.07028 3.08764 D44 -0.02222 0.00094 -0.01590 0.02345 0.00704 -0.01517 D45 1.08625 0.00020 -0.00478 -0.00323 -0.00837 1.07787 D46 -1.95332 -0.00275 -0.03693 -0.03450 -0.07162 -2.02494 D47 1.07787 -0.00026 0.02394 0.01392 0.03726 1.11513 D48 -0.97198 0.00202 0.02758 0.02497 0.05191 -0.92007 D49 -3.11576 0.00081 0.02490 0.02058 0.04504 -3.07071 D50 -0.01479 -0.00165 -0.03069 -0.02683 -0.05868 -0.07348 D51 1.82845 0.00556 -0.04814 0.04495 -0.00422 1.82423 Item Value Threshold Converged? Maximum Force 0.031121 0.000450 NO RMS Force 0.004258 0.000300 NO Maximum Displacement 0.158422 0.001800 NO RMS Displacement 0.034364 0.001200 NO Predicted change in Energy=-4.439060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893743 3.100516 -6.171488 2 6 0 -1.751969 2.433727 -6.863181 3 6 0 -0.433262 3.047850 -6.489950 4 6 0 -0.459494 4.536723 -6.519935 5 6 0 -1.809111 5.083698 -7.000878 6 6 0 -2.929152 4.443128 -6.219593 7 1 0 -3.657486 2.492786 -5.697396 8 1 0 -1.783069 1.337730 -6.874919 9 1 0 -1.852319 6.191432 -7.096130 10 1 0 -3.701504 5.055102 -5.780667 11 6 0 0.553273 5.335072 -6.190427 12 6 0 0.636566 2.324681 -6.155326 13 1 0 1.512245 4.971212 -5.847017 14 1 0 0.500830 6.413553 -6.236034 15 1 0 0.636300 1.245011 -6.125930 16 1 0 1.588252 2.754810 -5.882338 17 16 0 -1.992568 3.059701 -8.705097 18 8 0 -3.262704 2.472206 -9.086211 19 8 0 -1.914198 4.625238 -8.365072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492211 0.000000 3 C 2.481563 1.501811 0.000000 4 C 2.847749 2.492168 1.489405 0.000000 5 C 2.407763 2.654162 2.509718 1.533609 0.000000 6 C 1.343940 2.416125 2.872170 2.489614 1.508385 7 H 1.085082 2.234623 3.366283 3.883479 3.439242 8 H 2.199052 1.096501 2.212395 3.480147 3.748176 9 H 3.390176 3.766256 3.501897 2.238309 1.112661 10 H 2.150727 3.441531 3.900455 3.365393 2.251862 11 C 4.107983 3.766238 2.508855 1.331028 2.510156 12 C 3.614591 2.493602 1.333972 2.495479 3.782654 13 H 4.797657 4.257524 2.810282 2.128228 3.517877 14 H 4.743786 4.615997 3.502136 2.127278 2.772964 15 H 3.988255 2.767745 2.127605 3.491614 4.634770 16 H 4.504598 3.496030 2.131100 2.788370 4.268130 17 S 2.689416 1.960201 2.708958 3.050712 2.652279 18 O 3.004416 2.688059 3.882998 4.325042 3.644370 19 O 2.845364 2.661713 2.863111 2.351283 1.443002 6 7 8 9 10 6 C 0.000000 7 H 2.146392 0.000000 8 H 3.374383 2.496829 0.000000 9 H 2.232589 4.346846 4.859235 0.000000 10 H 1.078748 2.564047 4.323962 2.537947 0.000000 11 C 3.594955 5.104133 4.680360 2.709340 4.283622 12 C 4.148047 4.321672 2.710447 4.693765 5.139497 13 H 4.488173 5.735077 5.011773 3.790714 5.214847 14 H 3.955707 5.740570 5.602531 2.515236 4.439860 15 H 4.790530 4.491903 2.534350 5.621530 5.783818 16 H 4.834367 5.255534 3.789346 5.012105 5.769160 17 S 2.994793 3.484195 2.521632 3.523661 3.931206 18 O 3.494751 3.411794 2.892433 4.447724 4.217881 19 O 2.380415 3.834437 3.611851 2.016682 3.171498 11 12 13 14 15 11 C 0.000000 12 C 3.011748 0.000000 13 H 1.081643 2.804638 0.000000 14 H 1.080718 4.091920 1.804063 0.000000 15 H 4.091412 1.080070 3.837922 5.171489 0.000000 16 H 2.797115 1.079462 2.217986 3.833274 1.801400 17 S 4.240541 3.735497 4.909808 4.854032 4.105624 18 O 5.580613 4.880180 6.287888 6.149952 5.046930 19 O 3.364723 4.084353 4.266241 3.682829 4.790066 16 17 18 19 16 H 0.000000 17 S 4.569814 0.000000 18 O 5.820347 1.450394 0.000000 19 O 4.682908 1.603953 2.640844 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 0.567806 -0.034897 1.722614 2 6 0 0.315245 1.010195 0.687873 3 6 0 -1.087459 0.945710 0.155239 4 6 0 -1.518390 -0.441783 -0.172617 5 6 0 -0.395236 -1.463952 0.041045 6 6 0 0.200220 -1.290714 1.416053 7 1 0 1.061395 0.240907 2.648738 8 1 0 0.689975 2.012163 0.928606 9 1 0 -0.655924 -2.505814 -0.249780 10 1 0 0.337185 -2.146753 2.058029 11 6 0 -2.723080 -0.793200 -0.616310 12 6 0 -1.859866 2.023503 0.009527 13 1 0 -3.529897 -0.089820 -0.772045 14 1 0 -2.996235 -1.811128 -0.855391 15 1 0 -1.537239 3.022391 0.263862 16 1 0 -2.870158 1.989086 -0.369108 17 16 0 1.362051 0.325648 -0.821426 18 8 0 2.724303 0.383884 -0.326936 19 8 0 0.614776 -1.090207 -0.919395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6578178 0.9739388 0.8680094 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 351.3232674606 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.007514 -0.006080 0.001443 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.293598591719E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9992 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 0.004156065 -0.004589962 -0.000284207 2 6 -0.003722062 0.009546528 -0.012729633 3 6 -0.005351374 0.002730139 0.000794898 4 6 -0.004770251 -0.002037762 0.000086245 5 6 -0.000353252 0.001700859 0.011250517 6 6 0.004407082 0.003151694 -0.000520986 7 1 0.000984782 -0.001543260 -0.000552330 8 1 0.000558607 -0.000535274 0.002894088 9 1 -0.000514027 -0.002921975 0.001388669 10 1 0.000397454 0.001620295 -0.000628951 11 6 0.001272042 0.001473450 0.000971482 12 6 0.001512654 -0.002785995 -0.000323012 13 1 0.000302933 0.000147148 -0.000132107 14 1 0.000122335 0.000375654 0.000198705 15 1 0.000325006 -0.000177603 0.000181706 16 1 0.000415070 0.000035275 0.000017871 17 16 0.004251617 -0.032786105 0.007758549 18 8 -0.003476605 0.001467153 -0.001595912 19 8 -0.000518078 0.025129739 -0.008775592 ------------------------------------------------------------------- Cartesian Forces: Max 0.032786105 RMS 0.006555002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023798103 RMS 0.003239145 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.19D-03 DEPred=-4.44D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 3.2658D+00 1.0374D+00 Trust test= 1.17D+00 RLast= 3.46D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01118 0.01447 0.01677 0.01972 0.02059 Eigenvalues --- 0.02669 0.02835 0.02836 0.02840 0.02852 Eigenvalues --- 0.02888 0.04747 0.05301 0.05888 0.06896 Eigenvalues --- 0.08441 0.08836 0.12207 0.12289 0.13714 Eigenvalues --- 0.14970 0.15973 0.15998 0.16000 0.16001 Eigenvalues --- 0.16003 0.16446 0.18491 0.21007 0.21967 Eigenvalues --- 0.25019 0.25192 0.30500 0.32172 0.34460 Eigenvalues --- 0.34895 0.34935 0.34965 0.35901 0.35984 Eigenvalues --- 0.36005 0.36040 0.36090 0.37356 0.41253 Eigenvalues --- 0.48229 0.55929 0.56436 0.63287 0.78586 Eigenvalues --- 1.19642 RFO step: Lambda=-2.85228295D-03 EMin= 1.11775019D-02 Quartic linear search produced a step of 0.41489. Iteration 1 RMS(Cart)= 0.03645701 RMS(Int)= 0.00112915 Iteration 2 RMS(Cart)= 0.00133444 RMS(Int)= 0.00033150 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00033149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81987 -0.00514 0.01513 -0.00349 0.01141 2.83128 R2 2.53968 0.00400 -0.00610 0.00015 -0.00592 2.53376 R3 2.05051 -0.00007 -0.00511 -0.00034 -0.00545 2.04506 R4 2.83801 -0.00239 0.00214 -0.00673 -0.00442 2.83360 R5 2.07209 0.00049 -0.00224 0.00248 0.00024 2.07233 R6 3.70424 -0.00969 -0.04560 -0.03884 -0.08450 3.61974 R7 2.81457 0.00054 -0.00349 -0.00422 -0.00769 2.80688 R8 2.52084 0.00336 -0.00138 0.00588 0.00449 2.52534 R9 2.89810 -0.00224 0.00587 -0.00463 0.00111 2.89921 R10 2.51528 0.00275 -0.00148 0.00414 0.00266 2.51794 R11 2.85044 -0.00465 0.01755 -0.00054 0.01726 2.86770 R12 2.10263 -0.00301 0.00384 -0.00932 -0.00548 2.09714 R13 2.72688 0.00946 -0.02545 0.01081 -0.01458 2.71230 R14 2.03854 0.00038 -0.00304 0.00068 -0.00236 2.03618 R15 2.04401 0.00018 -0.00027 0.00053 0.00025 2.04426 R16 2.04226 0.00036 0.00002 0.00101 0.00103 2.04329 R17 2.04104 0.00018 0.00073 0.00042 0.00115 2.04219 R18 2.03989 0.00038 0.00053 0.00110 0.00163 2.04152 R19 2.74085 0.00287 0.01033 0.00562 0.01595 2.75680 R20 3.03103 0.02380 0.02450 0.03921 0.06364 3.09467 A1 2.03753 0.00116 -0.00165 -0.00467 -0.00658 2.03095 A2 2.08383 -0.00258 -0.00238 -0.01070 -0.01333 2.07050 A3 2.16111 0.00144 0.00532 0.01543 0.02051 2.18162 A4 1.95405 -0.00318 0.00326 -0.01517 -0.01234 1.94172 A5 2.01518 -0.00020 -0.00100 -0.01336 -0.01464 2.00054 A6 1.77108 0.00364 -0.00792 0.02114 0.01300 1.78408 A7 2.02228 0.00046 -0.00138 -0.00948 -0.01142 2.01086 A8 1.78310 0.00264 0.00501 0.01799 0.02326 1.80636 A9 1.88142 -0.00244 0.00183 0.01044 0.01247 1.89389 A10 1.96959 0.00137 0.00479 -0.00121 0.00341 1.97300 A11 2.14702 -0.00206 -0.00595 -0.00468 -0.01061 2.13642 A12 2.16651 0.00068 0.00116 0.00593 0.00712 2.17363 A13 1.95880 0.00092 -0.00083 -0.00419 -0.00551 1.95329 A14 2.19100 0.00011 0.00182 0.00437 0.00638 2.19738 A15 2.13331 -0.00102 -0.00083 -0.00016 -0.00081 2.13251 A16 1.91725 -0.00271 -0.00184 -0.02173 -0.02415 1.89310 A17 1.99995 0.00116 -0.00868 0.00266 -0.00710 1.99285 A18 1.82064 0.00065 -0.00303 0.01811 0.01470 1.83533 A19 2.02450 0.00011 -0.01054 -0.00994 -0.02169 2.00282 A20 1.87620 0.00187 -0.00544 0.02049 0.01562 1.89181 A21 1.80549 -0.00069 0.03374 -0.00235 0.03169 1.83718 A22 2.00780 0.00084 0.00271 -0.00298 -0.00022 2.00758 A23 2.17857 0.00135 0.00150 0.01381 0.01471 2.19328 A24 2.09610 -0.00215 -0.00245 -0.01076 -0.01382 2.08227 A25 2.15487 0.00017 0.00080 0.00117 0.00195 2.15682 A26 2.15458 0.00012 -0.00031 0.00059 0.00027 2.15486 A27 1.97373 -0.00029 -0.00044 -0.00177 -0.00222 1.97151 A28 2.15142 0.00041 0.00046 0.00264 0.00309 2.15451 A29 2.15853 -0.00007 -0.00063 -0.00050 -0.00114 2.15739 A30 1.97322 -0.00033 0.00023 -0.00215 -0.00194 1.97128 A31 1.79779 0.00191 0.02305 0.00925 0.03314 1.83093 A32 1.67750 0.00119 0.00235 0.00228 0.00406 1.68156 A33 2.08731 -0.00224 -0.02284 -0.04197 -0.06479 2.02251 A34 2.11073 -0.00807 0.00029 -0.02173 -0.02201 2.08872 D1 0.85302 0.00081 -0.00456 0.02647 0.02199 0.87501 D2 -3.06558 -0.00215 -0.00419 -0.01873 -0.02260 -3.08818 D3 -1.03685 -0.00287 -0.00753 0.00097 -0.00635 -1.04319 D4 -2.32784 0.00151 0.01697 0.02840 0.04503 -2.28281 D5 0.03675 -0.00145 0.01734 -0.01681 0.00044 0.03718 D6 2.06548 -0.00217 0.01401 0.00290 0.01669 2.08217 D7 0.02136 -0.00074 -0.00382 -0.00756 -0.01154 0.00982 D8 3.12208 -0.00001 0.02358 -0.00583 0.01795 3.14003 D9 -3.07905 -0.00137 -0.02594 -0.00890 -0.03533 -3.11438 D10 0.02167 -0.00064 0.00146 -0.00718 -0.00584 0.01582 D11 -0.79906 -0.00046 0.01286 -0.01046 0.00251 -0.79654 D12 2.33097 -0.00125 0.00335 -0.00624 -0.00277 2.32820 D13 3.12291 0.00284 0.01229 0.03680 0.04893 -3.11135 D14 -0.03025 0.00205 0.00278 0.04102 0.04365 0.01340 D15 1.08310 0.00385 0.00748 0.01701 0.02420 1.10730 D16 -2.07007 0.00306 -0.00203 0.02123 0.01892 -2.05115 D17 -1.12463 0.00094 0.03732 0.04745 0.08473 -1.03991 D18 1.01006 -0.00050 0.01997 0.00618 0.02615 1.03622 D19 3.13872 0.00226 0.03478 0.05071 0.08550 -3.05896 D20 -1.00976 0.00082 0.01742 0.00944 0.02693 -0.98284 D21 0.99992 0.00148 0.03297 0.04745 0.08025 1.08017 D22 3.13462 0.00004 0.01561 0.00618 0.02168 -3.12689 D23 -0.05502 0.00009 -0.01490 -0.02063 -0.03584 -0.09087 D24 3.09922 -0.00063 -0.02315 -0.02231 -0.04575 3.05347 D25 3.09829 0.00091 -0.00532 -0.02482 -0.03029 3.06800 D26 -0.03065 0.00019 -0.01357 -0.02651 -0.04020 -0.07085 D27 -0.00142 0.00037 0.00881 -0.00433 0.00447 0.00305 D28 -3.13808 0.00035 0.00265 -0.00227 0.00037 -3.13771 D29 3.12729 -0.00050 -0.00179 0.00031 -0.00147 3.12582 D30 -0.00937 -0.00052 -0.00796 0.00237 -0.00557 -0.01494 D31 0.88655 0.00004 0.00608 0.03705 0.04300 0.92955 D32 -3.08128 -0.00134 -0.01971 0.00452 -0.01503 -3.09631 D33 -1.11993 -0.00124 0.01483 0.01381 0.02853 -1.09140 D34 -2.26722 0.00074 0.01408 0.03871 0.05255 -2.21467 D35 0.04814 -0.00064 -0.01172 0.00617 -0.00549 0.04266 D36 2.00949 -0.00054 0.02283 0.01547 0.03807 2.04756 D37 -0.01627 0.00059 0.00803 0.00232 0.01034 -0.00593 D38 3.12832 0.00053 0.00173 0.00587 0.00759 3.13590 D39 3.13916 -0.00021 -0.00101 0.00050 -0.00049 3.13867 D40 0.00057 -0.00027 -0.00731 0.00405 -0.00325 -0.00268 D41 -0.89294 0.00024 0.00395 -0.02216 -0.01797 -0.91091 D42 2.28743 -0.00053 -0.02229 -0.02442 -0.04614 2.24129 D43 3.08764 0.00112 0.02916 0.00446 0.03288 3.12052 D44 -0.01517 0.00035 0.00292 0.00221 0.00471 -0.01047 D45 1.07787 0.00065 -0.00347 -0.00092 -0.00479 1.07308 D46 -2.02494 -0.00013 -0.02971 -0.00318 -0.03296 -2.05790 D47 1.11513 -0.00082 0.01546 0.00670 0.02135 1.13648 D48 -0.92007 0.00112 0.02154 0.01366 0.03471 -0.88536 D49 -3.07071 0.00045 0.01869 0.01634 0.03445 -3.03626 D50 -0.07348 -0.00016 -0.02435 -0.01289 -0.03751 -0.11099 D51 1.82423 0.00219 -0.00175 -0.01326 -0.01580 1.80843 Item Value Threshold Converged? Maximum Force 0.023798 0.000450 NO RMS Force 0.003239 0.000300 NO Maximum Displacement 0.136173 0.001800 NO RMS Displacement 0.036453 0.001200 NO Predicted change in Energy=-2.074253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881846 3.107544 -6.174347 2 6 0 -1.745177 2.435115 -6.881857 3 6 0 -0.430884 3.052871 -6.508448 4 6 0 -0.460202 4.537802 -6.527062 5 6 0 -1.797882 5.077619 -7.049518 6 6 0 -2.918498 4.446017 -6.244430 7 1 0 -3.611916 2.492477 -5.664596 8 1 0 -1.771897 1.339251 -6.850797 9 1 0 -1.844413 6.184021 -7.122144 10 1 0 -3.665798 5.078454 -5.794355 11 6 0 0.531248 5.343650 -6.148875 12 6 0 0.636427 2.320207 -6.176961 13 1 0 1.481919 4.987768 -5.774958 14 1 0 0.468897 6.422551 -6.183723 15 1 0 0.633893 1.239738 -6.155851 16 1 0 1.590964 2.744615 -5.901566 17 16 0 -2.005281 2.998699 -8.693982 18 8 0 -3.332261 2.509807 -9.052186 19 8 0 -1.890402 4.605975 -8.401936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498248 0.000000 3 C 2.474233 1.499474 0.000000 4 C 2.834503 2.489645 1.485338 0.000000 5 C 2.412902 2.648341 2.502209 1.534194 0.000000 6 C 1.340808 2.413861 2.863353 2.476192 1.517520 7 H 1.082199 2.229289 3.338427 3.854933 3.448432 8 H 2.194637 1.096630 2.202729 3.472187 3.743736 9 H 3.382203 3.757909 3.489812 2.231636 1.109759 10 H 2.154869 3.443644 3.882987 3.332419 2.250454 11 C 4.080445 3.765494 2.510510 1.332437 2.511330 12 C 3.605294 2.486386 1.336350 2.498579 3.780283 13 H 4.768353 4.260916 2.817915 2.130719 3.519896 14 H 4.713474 4.614018 3.502827 2.129175 2.774298 15 H 3.981138 2.759707 2.132023 3.494577 4.630497 16 H 4.495793 3.490930 2.133353 2.795362 4.271414 17 S 2.669976 1.915483 2.694109 3.074354 2.658794 18 O 2.973571 2.689748 3.896603 4.328711 3.599814 19 O 2.861889 2.654122 2.850899 2.359082 1.435285 6 7 8 9 10 6 C 0.000000 7 H 2.152523 0.000000 8 H 3.366656 2.474403 0.000000 9 H 2.223668 4.344653 4.852905 0.000000 10 H 1.077497 2.589791 4.322565 2.510528 0.000000 11 C 3.565898 5.052675 4.672514 2.701341 4.220333 12 C 4.142597 4.282594 2.686327 4.687963 5.124788 13 H 4.458426 5.673253 5.005639 3.782911 5.148552 14 H 3.922348 5.689289 5.595185 2.507774 4.365078 15 H 4.786184 4.453940 2.506128 5.614415 5.775272 16 H 4.831933 5.214373 3.766288 5.012099 5.752551 17 S 2.988143 3.466225 2.491098 3.555675 3.935801 18 O 3.435638 3.399158 2.941267 4.408923 4.162050 19 O 2.395287 3.863097 3.618227 2.032292 3.189788 11 12 13 14 15 11 C 0.000000 12 C 3.025402 0.000000 13 H 1.081776 2.827074 0.000000 14 H 1.081264 4.105770 1.803304 0.000000 15 H 4.105201 1.080678 3.861600 5.185514 0.000000 16 H 2.817648 1.080327 2.249368 3.855628 1.801472 17 S 4.290728 3.711383 4.963634 4.913830 4.062178 18 O 5.602373 4.904422 6.329048 6.163315 5.072692 19 O 3.388929 4.069412 4.291774 3.713046 4.769540 16 17 18 19 16 H 0.000000 17 S 4.560167 0.000000 18 O 5.849760 1.458836 0.000000 19 O 4.672945 1.637628 2.625967 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 0.554075 -0.045739 1.710064 2 6 0 0.318534 1.003977 0.667296 3 6 0 -1.083760 0.941262 0.139982 4 6 0 -1.525037 -0.441496 -0.175428 5 6 0 -0.389046 -1.458268 -0.003816 6 6 0 0.194651 -1.296576 1.387594 7 1 0 1.007820 0.247461 2.647776 8 1 0 0.670685 2.006070 0.940056 9 1 0 -0.665475 -2.498602 -0.273736 10 1 0 0.297398 -2.162650 2.020335 11 6 0 -2.746807 -0.801669 -0.566509 12 6 0 -1.844701 2.030515 -0.002592 13 1 0 -3.564504 -0.104671 -0.692234 14 1 0 -3.024235 -1.822292 -0.791216 15 1 0 -1.509977 3.027564 0.245838 16 1 0 -2.857821 2.007405 -0.376973 17 16 0 1.375710 0.365441 -0.796851 18 8 0 2.737691 0.304441 -0.277728 19 8 0 0.608222 -1.071863 -0.960994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6776580 0.9745374 0.8637946 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 351.4553199909 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003614 0.001508 0.002271 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321123964442E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9991 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 0.004848526 -0.005223577 0.000493772 2 6 -0.007273698 0.006427821 -0.007847443 3 6 0.001137200 -0.000270626 0.002538176 4 6 -0.002243640 0.000735719 -0.000677762 5 6 -0.002306652 -0.000991132 0.014622087 6 6 0.005873925 0.005190831 -0.001928215 7 1 -0.000834258 -0.001018980 -0.000303262 8 1 0.000427182 -0.002154228 0.002570673 9 1 -0.000447627 -0.001977010 -0.001715691 10 1 -0.000789930 0.000995279 -0.000620989 11 6 0.000398351 0.000113906 0.000359392 12 6 0.000502173 -0.000688994 -0.000936168 13 1 -0.000035481 -0.000011669 -0.000055319 14 1 -0.000019215 0.000024207 0.000050116 15 1 0.000122035 0.000347000 0.000137336 16 1 -0.000050709 0.000025069 -0.000021869 17 16 -0.001017369 -0.021726830 0.001326778 18 8 0.002376566 0.002349026 0.000747364 19 8 -0.000667378 0.017854185 -0.008738977 ------------------------------------------------------------------- Cartesian Forces: Max 0.021726830 RMS 0.004978029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015785590 RMS 0.002241219 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.75D-03 DEPred=-2.07D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 3.2658D+00 8.4282D-01 Trust test= 1.33D+00 RLast= 2.81D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01102 0.01483 0.01788 0.01985 0.02077 Eigenvalues --- 0.02625 0.02836 0.02836 0.02841 0.02854 Eigenvalues --- 0.02894 0.04659 0.05135 0.06253 0.06736 Eigenvalues --- 0.08249 0.08478 0.11745 0.12172 0.13728 Eigenvalues --- 0.14281 0.15996 0.16000 0.16000 0.16004 Eigenvalues --- 0.16006 0.16497 0.18680 0.20922 0.21869 Eigenvalues --- 0.24984 0.25055 0.27884 0.30682 0.32462 Eigenvalues --- 0.34871 0.34927 0.34967 0.35164 0.35988 Eigenvalues --- 0.36003 0.36042 0.36058 0.37786 0.41787 Eigenvalues --- 0.48180 0.56120 0.56437 0.63144 0.66108 Eigenvalues --- 1.20141 RFO step: Lambda=-1.35739347D-03 EMin= 1.10155530D-02 Quartic linear search produced a step of 0.63958. Iteration 1 RMS(Cart)= 0.02438764 RMS(Int)= 0.00057879 Iteration 2 RMS(Cart)= 0.00057034 RMS(Int)= 0.00021193 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00021193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83128 -0.00403 0.00730 -0.00748 -0.00022 2.83106 R2 2.53376 0.00459 -0.00379 0.00714 0.00325 2.53701 R3 2.04506 0.00100 -0.00348 0.00287 -0.00061 2.04445 R4 2.83360 0.00172 -0.00282 0.00912 0.00645 2.84005 R5 2.07233 0.00222 0.00016 0.00850 0.00866 2.08099 R6 3.61974 -0.00365 -0.05405 -0.00644 -0.06061 3.55913 R7 2.80688 0.00133 -0.00492 0.00123 -0.00358 2.80330 R8 2.52534 0.00043 0.00287 -0.00213 0.00074 2.52608 R9 2.89921 -0.00115 0.00071 -0.00513 -0.00448 2.89472 R10 2.51794 0.00043 0.00170 -0.00145 0.00025 2.51819 R11 2.86770 -0.00544 0.01104 -0.01330 -0.00231 2.86539 R12 2.09714 -0.00184 -0.00351 -0.00524 -0.00875 2.08840 R13 2.71230 0.00818 -0.00933 0.03706 0.02786 2.74016 R14 2.03618 0.00087 -0.00151 0.00242 0.00091 2.03708 R15 2.04426 -0.00005 0.00016 -0.00053 -0.00037 2.04389 R16 2.04329 0.00002 0.00066 -0.00030 0.00036 2.04365 R17 2.04219 -0.00034 0.00073 -0.00157 -0.00083 2.04135 R18 2.04152 -0.00004 0.00104 -0.00053 0.00052 2.04204 R19 2.75680 -0.00313 0.01020 -0.00329 0.00692 2.76372 R20 3.09467 0.01579 0.04070 0.02007 0.06078 3.15544 A1 2.03095 0.00040 -0.00421 -0.00065 -0.00486 2.02609 A2 2.07050 -0.00073 -0.00853 0.00008 -0.00854 2.06196 A3 2.18162 0.00033 0.01312 0.00027 0.01330 2.19491 A4 1.94172 -0.00214 -0.00789 0.00186 -0.00648 1.93523 A5 2.00054 -0.00011 -0.00936 -0.00727 -0.01742 1.98311 A6 1.78408 0.00260 0.00831 0.00971 0.01797 1.80205 A7 2.01086 0.00013 -0.00730 -0.00824 -0.01624 1.99462 A8 1.80636 0.00120 0.01488 -0.00677 0.00817 1.81453 A9 1.89389 -0.00116 0.00798 0.01397 0.02232 1.91621 A10 1.97300 -0.00001 0.00218 -0.00234 -0.00025 1.97275 A11 2.13642 0.00013 -0.00678 0.00286 -0.00393 2.13249 A12 2.17363 -0.00012 0.00456 -0.00024 0.00431 2.17794 A13 1.95329 0.00108 -0.00352 0.00267 -0.00114 1.95215 A14 2.19738 -0.00078 0.00408 -0.00314 0.00105 2.19843 A15 2.13251 -0.00029 -0.00052 0.00048 0.00007 2.13258 A16 1.89310 -0.00136 -0.01544 0.00968 -0.00619 1.88691 A17 1.99285 0.00100 -0.00454 0.01024 0.00527 1.99812 A18 1.83533 0.00046 0.00940 -0.00508 0.00416 1.83949 A19 2.00282 0.00037 -0.01387 0.00762 -0.00677 1.99604 A20 1.89181 0.00173 0.00999 -0.00161 0.00880 1.90061 A21 1.83718 -0.00208 0.02027 -0.02393 -0.00362 1.83356 A22 2.00758 0.00110 -0.00014 0.00253 0.00236 2.00994 A23 2.19328 0.00013 0.00941 0.00053 0.00984 2.20312 A24 2.08227 -0.00123 -0.00884 -0.00323 -0.01218 2.07010 A25 2.15682 -0.00004 0.00125 -0.00077 0.00048 2.15730 A26 2.15486 0.00002 0.00017 -0.00014 0.00003 2.15489 A27 1.97151 0.00002 -0.00142 0.00091 -0.00051 1.97100 A28 2.15451 0.00024 0.00197 0.00145 0.00342 2.15793 A29 2.15739 -0.00017 -0.00073 -0.00170 -0.00243 2.15496 A30 1.97128 -0.00008 -0.00124 0.00025 -0.00099 1.97030 A31 1.83093 0.00013 0.02120 0.00463 0.02624 1.85716 A32 1.68156 0.00097 0.00260 0.00593 0.00815 1.68970 A33 2.02251 -0.00146 -0.04144 -0.00862 -0.04976 1.97275 A34 2.08872 -0.00575 -0.01408 -0.01599 -0.03012 2.05860 D1 0.87501 0.00059 0.01407 0.00105 0.01503 0.89004 D2 -3.08818 -0.00145 -0.01445 -0.01610 -0.03016 -3.11834 D3 -1.04319 -0.00126 -0.00406 0.00327 -0.00067 -1.04386 D4 -2.28281 0.00048 0.02880 -0.01876 0.00977 -2.27304 D5 0.03718 -0.00156 0.00028 -0.03590 -0.03541 0.00177 D6 2.08217 -0.00137 0.01067 -0.01654 -0.00592 2.07625 D7 0.00982 -0.00066 -0.00738 -0.00951 -0.01698 -0.00716 D8 3.14003 -0.00061 0.01148 -0.02642 -0.01485 3.12518 D9 -3.11438 -0.00053 -0.02260 0.01172 -0.01102 -3.12540 D10 0.01582 -0.00048 -0.00374 -0.00519 -0.00889 0.00693 D11 -0.79654 -0.00030 0.00161 0.00061 0.00239 -0.79415 D12 2.32820 -0.00062 -0.00177 0.01792 0.01628 2.34448 D13 -3.11135 0.00187 0.03129 0.01734 0.04845 -3.06290 D14 0.01340 0.00156 0.02792 0.03465 0.06234 0.07573 D15 1.10730 0.00243 0.01548 0.00906 0.02441 1.13170 D16 -2.05115 0.00211 0.01210 0.02637 0.03829 -2.01286 D17 -1.03991 0.00022 0.05419 -0.00305 0.05124 -0.98867 D18 1.03622 -0.00095 0.01673 -0.00883 0.00809 1.04431 D19 -3.05896 0.00116 0.05468 -0.00626 0.04848 -3.01048 D20 -0.98284 -0.00001 0.01722 -0.01205 0.00534 -0.97750 D21 1.08017 0.00093 0.05133 0.00010 0.05146 1.13163 D22 -3.12689 -0.00024 0.01386 -0.00568 0.00832 -3.11857 D23 -0.09087 0.00027 -0.02292 0.00608 -0.01701 -0.10788 D24 3.05347 -0.00024 -0.02926 0.00157 -0.02785 3.02562 D25 3.06800 0.00060 -0.01938 -0.01170 -0.03122 3.03677 D26 -0.07085 0.00008 -0.02571 -0.01621 -0.04206 -0.11292 D27 0.00305 0.00009 0.00286 -0.01203 -0.00917 -0.00611 D28 -3.13771 0.00017 0.00023 -0.00801 -0.00776 3.13771 D29 3.12582 -0.00027 -0.00094 0.00729 0.00634 3.13216 D30 -0.01494 -0.00018 -0.00357 0.01131 0.00774 -0.00721 D31 0.92955 -0.00014 0.02750 -0.01113 0.01629 0.94585 D32 -3.09631 0.00000 -0.00962 0.01567 0.00604 -3.09027 D33 -1.09140 -0.00173 0.01825 -0.01120 0.00695 -1.08445 D34 -2.21467 0.00036 0.03361 -0.00682 0.02666 -2.18800 D35 0.04266 0.00050 -0.00351 0.01998 0.01641 0.05906 D36 2.04756 -0.00123 0.02435 -0.00689 0.01732 2.06488 D37 -0.00593 0.00032 0.00662 0.00030 0.00692 0.00099 D38 3.13590 0.00033 0.00485 0.00172 0.00658 -3.14071 D39 3.13867 -0.00025 -0.00032 -0.00464 -0.00497 3.13371 D40 -0.00268 -0.00024 -0.00208 -0.00322 -0.00531 -0.00799 D41 -0.91091 0.00011 -0.01149 0.01259 0.00127 -0.90964 D42 2.24129 0.00005 -0.02951 0.02832 -0.00083 2.24047 D43 3.12052 -0.00037 0.02103 -0.01585 0.00479 3.12531 D44 -0.01047 -0.00043 0.00301 -0.00013 0.00269 -0.00778 D45 1.07308 0.00083 -0.00306 0.01075 0.00746 1.08054 D46 -2.05790 0.00078 -0.02108 0.02648 0.00536 -2.05254 D47 1.13648 -0.00034 0.01366 -0.00464 0.00851 1.14499 D48 -0.88536 0.00020 0.02220 -0.01249 0.00943 -0.87593 D49 -3.03626 0.00002 0.02204 -0.00686 0.01479 -3.02148 D50 -0.11099 0.00050 -0.02399 0.01327 -0.01062 -0.12160 D51 1.80843 0.00077 -0.01010 0.01935 0.00892 1.81735 Item Value Threshold Converged? Maximum Force 0.015786 0.000450 NO RMS Force 0.002241 0.000300 NO Maximum Displacement 0.087088 0.001800 NO RMS Displacement 0.024400 0.001200 NO Predicted change in Energy=-1.229595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877286 3.113135 -6.169012 2 6 0 -1.748450 2.436456 -6.884721 3 6 0 -0.430532 3.055661 -6.512766 4 6 0 -0.461814 4.538717 -6.525895 5 6 0 -1.791638 5.076167 -7.063661 6 6 0 -2.913265 4.452345 -6.256222 7 1 0 -3.596707 2.493806 -5.650050 8 1 0 -1.771156 1.338298 -6.805984 9 1 0 -1.843080 6.177426 -7.140466 10 1 0 -3.656399 5.099519 -5.819236 11 6 0 0.518110 5.345704 -6.120597 12 6 0 0.640571 2.318149 -6.203421 13 1 0 1.462702 4.991349 -5.730737 14 1 0 0.451534 6.424774 -6.147410 15 1 0 0.640254 1.237976 -6.191659 16 1 0 1.598480 2.741106 -5.936556 17 16 0 -2.003145 2.952614 -8.678026 18 8 0 -3.356059 2.532006 -9.040804 19 8 0 -1.875230 4.598972 -8.430365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498134 0.000000 3 C 2.471452 1.502888 0.000000 4 C 2.827394 2.490721 1.483445 0.000000 5 C 2.415062 2.646122 2.497707 1.531821 0.000000 6 C 1.342529 2.411559 2.860159 2.467752 1.516299 7 H 1.081877 2.223457 3.329358 3.843999 3.453283 8 H 2.186162 1.101211 2.198314 3.469223 3.746797 9 H 3.376860 3.750895 3.483492 2.229565 1.105131 10 H 2.162194 3.444914 3.881309 3.319524 2.241980 11 C 4.063917 3.766285 2.509585 1.332571 2.509373 12 C 3.606730 2.487084 1.336743 2.500033 3.776549 13 H 4.749239 4.262705 2.818296 2.130942 3.517756 14 H 4.695579 4.614134 3.501778 2.129475 2.773098 15 H 3.986203 2.760904 2.133933 3.495877 4.626683 16 H 4.497212 3.491957 2.132569 2.797059 4.267994 17 S 2.661773 1.883409 2.678074 3.085951 2.675890 18 O 2.968858 2.691139 3.901781 4.327622 3.581796 19 O 2.885402 2.661121 2.854146 2.372421 1.450028 6 7 8 9 10 6 C 0.000000 7 H 2.161114 0.000000 8 H 3.362134 2.450310 0.000000 9 H 2.214291 4.343455 4.851207 0.000000 10 H 1.077979 2.611882 4.321412 2.489108 0.000000 11 C 3.548355 5.028565 4.665812 2.703167 4.192607 12 C 4.145761 4.276868 2.672006 4.684079 5.132989 13 H 4.440242 5.642859 4.995876 3.784483 5.121009 14 H 3.901818 5.664639 5.589839 2.512487 4.328870 15 H 4.792060 4.452223 2.490453 5.609397 5.788906 16 H 4.835946 5.208955 3.752095 5.010192 5.761044 17 S 2.990426 3.452330 2.482816 3.576188 3.938925 18 O 3.411403 3.399497 2.988524 4.380579 4.130475 19 O 2.413693 3.889134 3.644371 2.038722 3.200172 11 12 13 14 15 11 C 0.000000 12 C 3.031163 0.000000 13 H 1.081579 2.836429 0.000000 14 H 1.081454 4.111355 1.802994 0.000000 15 H 4.110158 1.080236 3.869971 5.190418 0.000000 16 H 2.825775 1.080601 2.263712 3.863852 1.800742 17 S 4.315559 3.676337 4.985484 4.948268 4.013671 18 O 5.608359 4.906070 6.342347 6.166290 5.075692 19 O 3.408917 4.060873 4.310887 3.736210 4.757705 16 17 18 19 16 H 0.000000 17 S 4.531235 0.000000 18 O 5.850430 1.462496 0.000000 19 O 4.662340 1.669789 2.614926 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 0.545378 -0.077542 1.708119 2 6 0 0.326803 0.986456 0.676354 3 6 0 -1.078789 0.938217 0.146584 4 6 0 -1.529586 -0.437177 -0.178503 5 6 0 -0.395748 -1.457309 -0.036315 6 6 0 0.187335 -1.322873 1.356919 7 1 0 0.989982 0.210152 2.651526 8 1 0 0.655518 1.987084 0.997844 9 1 0 -0.670818 -2.490001 -0.317736 10 1 0 0.285294 -2.208832 1.963152 11 6 0 -2.761137 -0.791072 -0.544271 12 6 0 -1.822063 2.039365 -0.001393 13 1 0 -3.579939 -0.091612 -0.644929 14 1 0 -3.046287 -1.809142 -0.771793 15 1 0 -1.477618 3.032026 0.249389 16 1 0 -2.832892 2.029199 -0.383257 17 16 0 1.379117 0.404713 -0.773280 18 8 0 2.741238 0.256674 -0.261809 19 8 0 0.605978 -1.057008 -1.005276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6807773 0.9760341 0.8620743 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 351.3418864768 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008102 0.000530 0.002447 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.335577613532E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9990 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 0.002874543 -0.001073214 0.000134208 2 6 -0.005001015 0.002751995 -0.000829498 3 6 0.002328032 -0.001873107 0.001170235 4 6 -0.001685137 0.001433956 -0.000697734 5 6 -0.002675144 -0.005076613 0.004456937 6 6 0.004613575 0.002039840 -0.002071412 7 1 -0.001337473 0.000083902 0.000033455 8 1 0.000421062 -0.001279298 0.001035758 9 1 0.000011524 -0.000034288 -0.002446878 10 1 -0.001072885 -0.000067713 -0.000035883 11 6 0.000563410 0.000034011 0.000264871 12 6 0.000096576 0.000296633 -0.000612988 13 1 0.000015274 -0.000072154 0.000006364 14 1 -0.000023396 -0.000036927 -0.000081947 15 1 -0.000009931 0.000245692 0.000086546 16 1 -0.000033041 0.000011686 0.000033013 17 16 -0.003291065 -0.009516965 -0.004117392 18 8 0.004819577 0.001812563 0.001994195 19 8 -0.000614485 0.010320001 0.001678150 ------------------------------------------------------------------- Cartesian Forces: Max 0.010320001 RMS 0.002689268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007053730 RMS 0.001149739 Search for a local minimum. Step number 11 out of a maximum of 114 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= -1.45D-03 DEPred=-1.23D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 3.2658D+00 6.0723D-01 Trust test= 1.18D+00 RLast= 2.02D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01095 0.01482 0.01804 0.01978 0.02092 Eigenvalues --- 0.02599 0.02835 0.02836 0.02843 0.02854 Eigenvalues --- 0.02883 0.04362 0.05320 0.06319 0.06700 Eigenvalues --- 0.08134 0.08500 0.11912 0.12216 0.13758 Eigenvalues --- 0.14013 0.15996 0.16000 0.16000 0.16004 Eigenvalues --- 0.16006 0.16752 0.18840 0.20858 0.21750 Eigenvalues --- 0.24985 0.25316 0.27603 0.30581 0.32703 Eigenvalues --- 0.34872 0.34964 0.34970 0.35230 0.35993 Eigenvalues --- 0.36003 0.36042 0.36057 0.38043 0.41956 Eigenvalues --- 0.48242 0.55762 0.56458 0.60986 0.63525 Eigenvalues --- 1.20460 RFO step: Lambda=-3.98103263D-04 EMin= 1.09499397D-02 Quartic linear search produced a step of 0.26828. Iteration 1 RMS(Cart)= 0.01034515 RMS(Int)= 0.00009965 Iteration 2 RMS(Cart)= 0.00008835 RMS(Int)= 0.00005044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83106 -0.00179 -0.00006 -0.00169 -0.00172 2.82934 R2 2.53701 0.00045 0.00087 -0.00213 -0.00128 2.53573 R3 2.04445 0.00086 -0.00016 0.00210 0.00194 2.04639 R4 2.84005 0.00154 0.00173 0.00273 0.00449 2.84453 R5 2.08099 0.00134 0.00232 0.00318 0.00550 2.08649 R6 3.55913 0.00059 -0.01626 -0.00008 -0.01638 3.54275 R7 2.80330 0.00107 -0.00096 0.00292 0.00198 2.80529 R8 2.52608 -0.00038 0.00020 -0.00010 0.00010 2.52618 R9 2.89472 -0.00067 -0.00120 -0.00150 -0.00270 2.89202 R10 2.51819 0.00042 0.00007 0.00141 0.00148 2.51967 R11 2.86539 -0.00390 -0.00062 -0.00677 -0.00743 2.85796 R12 2.08840 0.00014 -0.00235 0.00167 -0.00068 2.08772 R13 2.74016 -0.00155 0.00747 -0.01215 -0.00464 2.73551 R14 2.03708 0.00068 0.00024 0.00175 0.00199 2.03908 R15 2.04389 0.00004 -0.00010 0.00028 0.00018 2.04407 R16 2.04365 -0.00003 0.00010 0.00007 0.00017 2.04382 R17 2.04135 -0.00024 -0.00022 -0.00044 -0.00066 2.04069 R18 2.04204 -0.00002 0.00014 0.00017 0.00031 2.04235 R19 2.76372 -0.00547 0.00186 -0.00367 -0.00181 2.76191 R20 3.15544 0.00705 0.01631 0.01105 0.02737 3.18282 A1 2.02609 -0.00001 -0.00130 -0.00144 -0.00272 2.02336 A2 2.06196 0.00077 -0.00229 0.00417 0.00184 2.06380 A3 2.19491 -0.00076 0.00357 -0.00291 0.00062 2.19553 A4 1.93523 -0.00056 -0.00174 -0.00244 -0.00430 1.93094 A5 1.98311 0.00026 -0.00467 -0.00204 -0.00704 1.97607 A6 1.80205 0.00080 0.00482 0.00970 0.01453 1.81658 A7 1.99462 -0.00029 -0.00436 -0.00577 -0.01030 1.98433 A8 1.81453 0.00006 0.00219 0.00023 0.00239 1.81692 A9 1.91621 -0.00016 0.00599 0.00238 0.00847 1.92468 A10 1.97275 -0.00082 -0.00007 -0.00520 -0.00528 1.96748 A11 2.13249 0.00098 -0.00105 0.00438 0.00330 2.13578 A12 2.17794 -0.00015 0.00116 0.00083 0.00196 2.17990 A13 1.95215 0.00050 -0.00031 -0.00132 -0.00164 1.95051 A14 2.19843 -0.00078 0.00028 -0.00120 -0.00091 2.19751 A15 2.13258 0.00028 0.00002 0.00254 0.00256 2.13514 A16 1.88691 -0.00028 -0.00166 -0.00244 -0.00419 1.88273 A17 1.99812 0.00034 0.00141 0.00263 0.00407 2.00219 A18 1.83949 0.00053 0.00112 0.00626 0.00739 1.84688 A19 1.99604 0.00052 -0.00182 0.00529 0.00350 1.99954 A20 1.90061 0.00097 0.00236 0.00765 0.01004 1.91065 A21 1.83356 -0.00205 -0.00097 -0.01916 -0.02013 1.81343 A22 2.00994 0.00100 0.00063 -0.00155 -0.00095 2.00899 A23 2.20312 -0.00105 0.00264 -0.00180 0.00084 2.20395 A24 2.07010 0.00005 -0.00327 0.00328 0.00002 2.07011 A25 2.15730 -0.00005 0.00013 -0.00014 -0.00001 2.15728 A26 2.15489 -0.00003 0.00001 -0.00015 -0.00014 2.15474 A27 1.97100 0.00008 -0.00014 0.00029 0.00015 1.97115 A28 2.15793 0.00003 0.00092 0.00026 0.00117 2.15910 A29 2.15496 -0.00004 -0.00065 -0.00009 -0.00074 2.15422 A30 1.97030 0.00000 -0.00027 -0.00018 -0.00044 1.96985 A31 1.85716 -0.00080 0.00704 -0.00731 -0.00032 1.85684 A32 1.68970 -0.00091 0.00219 -0.00454 -0.00244 1.68726 A33 1.97275 -0.00048 -0.01335 -0.01180 -0.02511 1.94764 A34 2.05860 -0.00111 -0.00808 -0.00149 -0.00952 2.04908 D1 0.89004 0.00022 0.00403 0.00839 0.01236 0.90240 D2 -3.11834 -0.00047 -0.00809 -0.00366 -0.01164 -3.12998 D3 -1.04386 -0.00002 -0.00018 0.00427 0.00411 -1.03975 D4 -2.27304 -0.00007 0.00262 -0.00028 0.00228 -2.27075 D5 0.00177 -0.00077 -0.00950 -0.01233 -0.02172 -0.01995 D6 2.07625 -0.00032 -0.00159 -0.00440 -0.00597 2.07028 D7 -0.00716 -0.00012 -0.00456 -0.00120 -0.00574 -0.01289 D8 3.12518 -0.00039 -0.00398 -0.01020 -0.01417 3.11100 D9 -3.12540 0.00018 -0.00296 0.00812 0.00520 -3.12020 D10 0.00693 -0.00009 -0.00239 -0.00088 -0.00324 0.00369 D11 -0.79415 0.00015 0.00064 -0.00467 -0.00397 -0.79812 D12 2.34448 0.00005 0.00437 0.00220 0.00661 2.35108 D13 -3.06290 0.00055 0.01300 0.00548 0.01842 -3.04447 D14 0.07573 0.00046 0.01672 0.01235 0.02900 0.10473 D15 1.13170 0.00087 0.00655 0.00555 0.01210 1.14381 D16 -2.01286 0.00077 0.01027 0.01242 0.02268 -1.99017 D17 -0.98867 -0.00010 0.01375 0.00791 0.02166 -0.96701 D18 1.04431 -0.00121 0.00217 -0.00863 -0.00642 1.03789 D19 -3.01048 0.00018 0.01301 0.00672 0.01971 -2.99077 D20 -0.97750 -0.00092 0.00143 -0.00982 -0.00837 -0.98587 D21 1.13163 0.00058 0.01381 0.01219 0.02606 1.15769 D22 -3.11857 -0.00053 0.00223 -0.00436 -0.00202 -3.12059 D23 -0.10788 0.00011 -0.00456 -0.00200 -0.00656 -0.11443 D24 3.02562 -0.00006 -0.00747 0.00099 -0.00648 3.01914 D25 3.03677 0.00021 -0.00838 -0.00909 -0.01745 3.01932 D26 -0.11292 0.00003 -0.01128 -0.00610 -0.01738 -0.13029 D27 -0.00611 -0.00002 -0.00246 -0.00570 -0.00818 -0.01429 D28 3.13771 0.00009 -0.00208 -0.00293 -0.00503 3.13268 D29 3.13216 -0.00013 0.00170 0.00198 0.00371 3.13586 D30 -0.00721 -0.00002 0.00208 0.00476 0.00686 -0.00035 D31 0.94585 -0.00012 0.00437 0.00878 0.01316 0.95901 D32 -3.09027 0.00060 0.00162 0.01593 0.01754 -3.07274 D33 -1.08445 -0.00138 0.00187 -0.00202 -0.00016 -1.08461 D34 -2.18800 0.00005 0.00715 0.00595 0.01311 -2.17490 D35 0.05906 0.00077 0.00440 0.01309 0.01748 0.07654 D36 2.06488 -0.00121 0.00465 -0.00486 -0.00021 2.06467 D37 0.00099 0.00009 0.00186 -0.00116 0.00070 0.00169 D38 -3.14071 0.00004 0.00176 -0.00477 -0.00300 3.13948 D39 3.13371 -0.00009 -0.00133 0.00210 0.00077 3.13447 D40 -0.00799 -0.00015 -0.00142 -0.00151 -0.00294 -0.01093 D41 -0.90964 -0.00017 0.00034 -0.00716 -0.00681 -0.91645 D42 2.24047 0.00008 -0.00022 0.00113 0.00093 2.24140 D43 3.12531 -0.00079 0.00129 -0.01280 -0.01151 3.11380 D44 -0.00778 -0.00054 0.00072 -0.00450 -0.00377 -0.01154 D45 1.08054 0.00080 0.00200 0.00283 0.00484 1.08538 D46 -2.05254 0.00106 0.00144 0.01112 0.01258 -2.03997 D47 1.14499 0.00004 0.00228 -0.00389 -0.00160 1.14339 D48 -0.87593 -0.00037 0.00253 -0.00788 -0.00541 -0.88134 D49 -3.02148 -0.00032 0.00397 -0.00717 -0.00320 -3.02468 D50 -0.12160 0.00075 -0.00285 0.00903 0.00618 -0.11542 D51 1.81735 -0.00075 0.00239 -0.00491 -0.00246 1.81489 Item Value Threshold Converged? Maximum Force 0.007054 0.000450 NO RMS Force 0.001150 0.000300 NO Maximum Displacement 0.042506 0.001800 NO RMS Displacement 0.010351 0.001200 NO Predicted change in Energy=-2.702618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873966 3.116393 -6.163420 2 6 0 -1.751962 2.438666 -6.886929 3 6 0 -0.430443 3.053912 -6.511595 4 6 0 -0.464960 4.537966 -6.522529 5 6 0 -1.791598 5.070494 -7.068917 6 6 0 -2.908799 4.454548 -6.256681 7 1 0 -3.595120 2.498791 -5.642664 8 1 0 -1.772868 1.338995 -6.790122 9 1 0 -1.844410 6.169989 -7.162959 10 1 0 -3.654098 5.105368 -5.826242 11 6 0 0.511471 5.345959 -6.108329 12 6 0 0.643930 2.316041 -6.214459 13 1 0 1.454047 4.992078 -5.712927 14 1 0 0.444498 6.425072 -6.136027 15 1 0 0.646033 1.236178 -6.207513 16 1 0 1.602632 2.739543 -5.950668 17 16 0 -1.996197 2.937995 -8.677371 18 8 0 -3.358606 2.545951 -9.032667 19 8 0 -1.872695 4.600239 -8.435571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497222 0.000000 3 C 2.468995 1.505262 0.000000 4 C 2.820131 2.489221 1.484495 0.000000 5 C 2.410385 2.638410 2.495987 1.530391 0.000000 6 C 1.341853 2.408166 2.858148 2.459672 1.512367 7 H 1.082904 2.224645 3.328420 3.838007 3.449716 8 H 2.182732 1.104122 2.195592 3.466359 3.741946 9 H 3.373946 3.742661 3.483319 2.230815 1.104773 10 H 2.162941 3.443033 3.882026 3.313210 2.239277 11 C 4.054033 3.765859 2.510638 1.333354 2.510525 12 C 3.608152 2.491495 1.336795 2.502297 3.774772 13 H 4.738442 4.263412 2.818804 2.131727 3.518390 14 H 4.686183 4.612995 3.503040 2.130180 2.775841 15 H 3.990933 2.767302 2.134344 3.497905 4.624504 16 H 4.497467 3.495770 2.132337 2.799336 4.266686 17 S 2.668756 1.874743 2.674998 3.089974 2.678906 18 O 2.965275 2.682724 3.897175 4.317650 3.561621 19 O 2.892579 2.661816 2.858829 2.375989 1.447570 6 7 8 9 10 6 C 0.000000 7 H 2.161721 0.000000 8 H 3.358804 2.445892 0.000000 9 H 2.212918 4.342117 4.845888 0.000000 10 H 1.079034 2.613699 4.318988 2.489016 0.000000 11 C 3.537636 5.018695 4.662489 2.709510 4.182035 12 C 4.146912 4.281342 2.669629 4.684485 5.138492 13 H 4.429338 5.631652 4.991827 3.790763 5.110657 14 H 3.891289 5.654874 5.586835 2.521658 4.316952 15 H 4.795535 4.461012 2.490198 5.608714 5.797165 16 H 4.836103 5.212432 3.749695 5.011956 5.765918 17 S 2.998753 3.458165 2.483624 3.572432 3.946528 18 O 3.398700 3.398570 3.000052 4.349972 4.113282 19 O 2.417085 3.896557 3.654200 2.021004 3.199554 11 12 13 14 15 11 C 0.000000 12 C 3.034668 0.000000 13 H 1.081676 2.840598 0.000000 14 H 1.081544 4.114615 1.803240 0.000000 15 H 4.113179 1.079888 3.873536 5.193298 0.000000 16 H 2.829999 1.080763 2.269914 3.867655 1.800321 17 S 4.322808 3.663746 4.991129 4.957331 3.997219 18 O 5.600830 4.900556 6.337653 6.156436 5.072882 19 O 3.414147 4.060086 4.316658 3.739960 4.756589 16 17 18 19 16 H 0.000000 17 S 4.519498 0.000000 18 O 5.843807 1.461538 0.000000 19 O 4.659917 1.684273 2.604718 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 0.537139 -0.093446 1.710058 2 6 0 0.330289 0.976279 0.683132 3 6 0 -1.078037 0.937582 0.153099 4 6 0 -1.528250 -0.437433 -0.179117 5 6 0 -0.390914 -1.453312 -0.050464 6 6 0 0.181889 -1.334618 1.344192 7 1 0 0.980437 0.184986 2.658026 8 1 0 0.647848 1.976491 1.026377 9 1 0 -0.654629 -2.482726 -0.352596 10 1 0 0.282884 -2.229143 1.939120 11 6 0 -2.762339 -0.790427 -0.540019 12 6 0 -1.815928 2.041777 0.000478 13 1 0 -3.582506 -0.091112 -0.631171 14 1 0 -3.046907 -1.806897 -0.775705 15 1 0 -1.470466 3.033136 0.253501 16 1 0 -2.825301 2.034662 -0.385739 17 16 0 1.380064 0.424025 -0.768643 18 8 0 2.735037 0.241664 -0.252033 19 8 0 0.608028 -1.051939 -1.018179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6793641 0.9779833 0.8628885 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 351.4099851365 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003905 0.000603 0.000217 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338861858482E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9990 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 0.000863904 -0.001403900 -0.000422377 2 6 -0.001936920 -0.000154304 0.002192900 3 6 0.002227744 -0.001130119 0.000016210 4 6 0.000481023 0.001192850 -0.000242196 5 6 -0.001176060 -0.002337863 0.002216335 6 6 0.001775606 0.001960816 -0.001465147 7 1 -0.000733855 0.000369852 0.000018122 8 1 0.000182524 -0.000450472 0.000152232 9 1 0.000257145 0.001042418 -0.000971721 10 1 -0.000646834 -0.000367237 0.000235689 11 6 -0.000127464 -0.000616897 -0.000307275 12 6 -0.000518904 0.000733002 -0.000355983 13 1 -0.000144667 -0.000067234 0.000068508 14 1 -0.000105979 -0.000128909 -0.000003300 15 1 -0.000059121 0.000120889 0.000015864 16 1 -0.000083026 0.000025265 0.000024735 17 16 -0.003476027 -0.004207213 -0.003011169 18 8 0.003734438 0.000698652 0.000798701 19 8 -0.000513525 0.004720405 0.001039869 ------------------------------------------------------------------- Cartesian Forces: Max 0.004720405 RMS 0.001469204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003862719 RMS 0.000676158 Search for a local minimum. Step number 12 out of a maximum of 114 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= -3.28D-04 DEPred=-2.70D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 9.98D-02 DXNew= 3.2658D+00 2.9947D-01 Trust test= 1.22D+00 RLast= 9.98D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01463 0.01885 0.01983 0.02090 Eigenvalues --- 0.02792 0.02832 0.02838 0.02845 0.02852 Eigenvalues --- 0.02939 0.04249 0.05329 0.05882 0.06855 Eigenvalues --- 0.08240 0.08443 0.11783 0.12158 0.13561 Eigenvalues --- 0.13764 0.15994 0.15999 0.16000 0.16002 Eigenvalues --- 0.16007 0.16439 0.18679 0.20809 0.21706 Eigenvalues --- 0.24918 0.25285 0.27353 0.30490 0.32541 Eigenvalues --- 0.34810 0.34968 0.34986 0.35329 0.35995 Eigenvalues --- 0.36004 0.36043 0.36055 0.37513 0.41962 Eigenvalues --- 0.47354 0.52668 0.56474 0.59195 0.63363 Eigenvalues --- 1.16246 RFO step: Lambda=-1.80523471D-04 EMin= 1.13370614D-02 Quartic linear search produced a step of 0.28466. Iteration 1 RMS(Cart)= 0.00904908 RMS(Int)= 0.00005305 Iteration 2 RMS(Cart)= 0.00006194 RMS(Int)= 0.00002029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82934 -0.00050 -0.00049 -0.00318 -0.00367 2.82567 R2 2.53573 0.00118 -0.00036 0.00323 0.00287 2.53860 R3 2.04639 0.00029 0.00055 0.00069 0.00124 2.04763 R4 2.84453 0.00121 0.00128 0.00228 0.00354 2.84807 R5 2.08649 0.00046 0.00157 0.00139 0.00296 2.08944 R6 3.54275 0.00145 -0.00466 0.00618 0.00152 3.54427 R7 2.80529 0.00060 0.00057 0.00054 0.00111 2.80640 R8 2.52618 -0.00109 0.00003 -0.00163 -0.00160 2.52458 R9 2.89202 0.00022 -0.00077 -0.00133 -0.00208 2.88993 R10 2.51967 -0.00084 0.00042 -0.00117 -0.00074 2.51893 R11 2.85796 -0.00138 -0.00211 -0.00645 -0.00857 2.84939 R12 2.08772 0.00111 -0.00019 0.00222 0.00203 2.08975 R13 2.73551 -0.00065 -0.00132 0.01158 0.01026 2.74577 R14 2.03908 0.00032 0.00057 0.00113 0.00170 2.04078 R15 2.04407 -0.00008 0.00005 -0.00024 -0.00018 2.04389 R16 2.04382 -0.00012 0.00005 -0.00028 -0.00024 2.04359 R17 2.04069 -0.00012 -0.00019 -0.00030 -0.00048 2.04021 R18 2.04235 -0.00006 0.00009 -0.00005 0.00004 2.04238 R19 2.76191 -0.00386 -0.00052 -0.00380 -0.00431 2.75759 R20 3.18282 0.00365 0.00779 0.00523 0.01302 3.19583 A1 2.02336 0.00000 -0.00078 0.00163 0.00084 2.02420 A2 2.06380 0.00068 0.00052 0.00316 0.00368 2.06748 A3 2.19553 -0.00069 0.00018 -0.00493 -0.00477 2.19077 A4 1.93094 0.00006 -0.00122 0.00738 0.00613 1.93707 A5 1.97607 0.00031 -0.00200 0.00166 -0.00040 1.97567 A6 1.81658 -0.00003 0.00414 -0.00159 0.00258 1.81916 A7 1.98433 -0.00005 -0.00293 -0.00215 -0.00509 1.97924 A8 1.81692 -0.00028 0.00068 -0.00954 -0.00889 1.80803 A9 1.92468 -0.00006 0.00241 0.00333 0.00573 1.93041 A10 1.96748 -0.00017 -0.00150 0.00003 -0.00152 1.96596 A11 2.13578 0.00051 0.00094 0.00095 0.00189 2.13767 A12 2.17990 -0.00034 0.00056 -0.00099 -0.00043 2.17947 A13 1.95051 0.00033 -0.00047 0.00240 0.00193 1.95243 A14 2.19751 -0.00063 -0.00026 -0.00300 -0.00326 2.19426 A15 2.13514 0.00030 0.00073 0.00059 0.00132 2.13646 A16 1.88273 0.00019 -0.00119 0.00874 0.00751 1.89024 A17 2.00219 0.00001 0.00116 0.00041 0.00149 2.00368 A18 1.84688 -0.00001 0.00210 -0.00457 -0.00244 1.84444 A19 1.99954 0.00036 0.00100 0.00582 0.00677 2.00631 A20 1.91065 0.00006 0.00286 -0.00663 -0.00379 1.90686 A21 1.81343 -0.00067 -0.00573 -0.00596 -0.01167 1.80177 A22 2.00899 0.00046 -0.00027 0.00141 0.00112 2.01010 A23 2.20395 -0.00093 0.00024 -0.00517 -0.00494 2.19902 A24 2.07011 0.00047 0.00000 0.00366 0.00365 2.07377 A25 2.15728 -0.00006 0.00000 -0.00033 -0.00033 2.15695 A26 2.15474 -0.00008 -0.00004 -0.00046 -0.00050 2.15424 A27 1.97115 0.00014 0.00004 0.00080 0.00084 1.97199 A28 2.15910 -0.00004 0.00033 0.00003 0.00037 2.15947 A29 2.15422 -0.00004 -0.00021 -0.00033 -0.00055 2.15367 A30 1.96985 0.00007 -0.00013 0.00029 0.00016 1.97001 A31 1.85684 0.00000 -0.00009 0.00310 0.00300 1.85984 A32 1.68726 -0.00058 -0.00070 0.00119 0.00044 1.68770 A33 1.94764 0.00020 -0.00715 0.00602 -0.00112 1.94651 A34 2.04908 -0.00011 -0.00271 -0.00174 -0.00450 2.04458 D1 0.90240 -0.00050 0.00352 -0.01176 -0.00825 0.89415 D2 -3.12998 -0.00026 -0.00331 -0.00701 -0.01030 -3.14029 D3 -1.03975 -0.00018 0.00117 -0.00310 -0.00191 -1.04166 D4 -2.27075 -0.00043 0.00065 -0.01639 -0.01576 -2.28652 D5 -0.01995 -0.00019 -0.00618 -0.01164 -0.01781 -0.03777 D6 2.07028 -0.00011 -0.00170 -0.00772 -0.00942 2.06086 D7 -0.01289 0.00003 -0.00163 0.00286 0.00124 -0.01165 D8 3.11100 0.00011 -0.00403 -0.00387 -0.00786 3.10314 D9 -3.12020 -0.00007 0.00148 0.00771 0.00917 -3.11103 D10 0.00369 0.00001 -0.00092 0.00098 0.00006 0.00375 D11 -0.79812 0.00050 -0.00113 0.00821 0.00708 -0.79104 D12 2.35108 0.00037 0.00188 0.01094 0.01283 2.36391 D13 -3.04447 0.00007 0.00524 0.00135 0.00660 -3.03788 D14 0.10473 -0.00006 0.00826 0.00408 0.01234 0.11708 D15 1.14381 0.00035 0.00345 0.00467 0.00809 1.15190 D16 -1.99017 0.00023 0.00646 0.00740 0.01384 -1.97633 D17 -0.96701 -0.00040 0.00617 -0.01548 -0.00934 -0.97635 D18 1.03789 -0.00040 -0.00183 -0.00774 -0.00958 1.02830 D19 -2.99077 -0.00034 0.00561 -0.01918 -0.01358 -3.00435 D20 -0.98587 -0.00034 -0.00238 -0.01144 -0.01382 -0.99970 D21 1.15769 -0.00008 0.00742 -0.01270 -0.00525 1.15244 D22 -3.12059 -0.00008 -0.00058 -0.00496 -0.00550 -3.12609 D23 -0.11443 0.00002 -0.00187 0.00315 0.00129 -0.11314 D24 3.01914 -0.00013 -0.00184 0.00221 0.00037 3.01951 D25 3.01932 0.00016 -0.00497 0.00035 -0.00461 3.01471 D26 -0.13029 0.00001 -0.00495 -0.00059 -0.00553 -0.13582 D27 -0.01429 0.00005 -0.00233 -0.00307 -0.00541 -0.01970 D28 3.13268 0.00011 -0.00143 -0.00017 -0.00162 3.13106 D29 3.13586 -0.00010 0.00105 0.00000 0.00106 3.13692 D30 -0.00035 -0.00003 0.00195 0.00289 0.00485 0.00450 D31 0.95901 -0.00042 0.00375 -0.01064 -0.00690 0.95211 D32 -3.07274 0.00024 0.00499 0.00503 0.01003 -3.06270 D33 -1.08461 -0.00058 -0.00004 -0.00487 -0.00489 -1.08950 D34 -2.17490 -0.00027 0.00373 -0.00972 -0.00599 -2.18089 D35 0.07654 0.00039 0.00498 0.00595 0.01094 0.08748 D36 2.06467 -0.00043 -0.00006 -0.00395 -0.00398 2.06069 D37 0.00169 -0.00002 0.00020 -0.00289 -0.00270 -0.00100 D38 3.13948 0.00012 -0.00085 0.00271 0.00186 3.14134 D39 3.13447 -0.00018 0.00022 -0.00392 -0.00370 3.13077 D40 -0.01093 -0.00005 -0.00084 0.00169 0.00085 -0.01008 D41 -0.91645 0.00032 -0.00194 0.00780 0.00588 -0.91057 D42 2.24140 0.00027 0.00027 0.01407 0.01438 2.25578 D43 3.11380 -0.00014 -0.00328 -0.00477 -0.00809 3.10571 D44 -0.01154 -0.00019 -0.00107 0.00150 0.00041 -0.01113 D45 1.08538 0.00045 0.00138 0.00367 0.00505 1.09042 D46 -2.03997 0.00039 0.00358 0.00994 0.01355 -2.02642 D47 1.14339 -0.00004 -0.00046 -0.00858 -0.00903 1.13437 D48 -0.88134 -0.00029 -0.00154 -0.01311 -0.01464 -0.89598 D49 -3.02468 -0.00036 -0.00091 -0.01308 -0.01398 -3.03866 D50 -0.11542 0.00034 0.00176 0.01357 0.01531 -0.10011 D51 1.81489 0.00012 -0.00070 0.01921 0.01853 1.83342 Item Value Threshold Converged? Maximum Force 0.003863 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.034449 0.001800 NO RMS Displacement 0.009048 0.001200 NO Predicted change in Energy=-1.080938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879486 3.118152 -6.161709 2 6 0 -1.756227 2.439204 -6.878079 3 6 0 -0.430595 3.053704 -6.508558 4 6 0 -0.465668 4.538328 -6.519889 5 6 0 -1.793848 5.072593 -7.057679 6 6 0 -2.911753 4.457968 -6.253884 7 1 0 -3.611415 2.504497 -5.650036 8 1 0 -1.774648 1.338675 -6.773012 9 1 0 -1.843667 6.172465 -7.161116 10 1 0 -3.665390 5.105309 -5.830525 11 6 0 0.514752 5.343102 -6.110134 12 6 0 0.646719 2.317236 -6.222612 13 1 0 1.457268 4.986038 -5.717730 14 1 0 0.449393 6.422253 -6.135207 15 1 0 0.650279 1.237631 -6.215841 16 1 0 1.606549 2.742119 -5.965141 17 16 0 -1.987051 2.934906 -8.672146 18 8 0 -3.340377 2.534785 -9.043409 19 8 0 -1.877948 4.605211 -8.430883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495282 0.000000 3 C 2.474172 1.507135 0.000000 4 C 2.823423 2.490014 1.485082 0.000000 5 C 2.408571 2.639775 2.497180 1.529288 0.000000 6 C 1.343371 2.408375 2.862335 2.461818 1.507833 7 H 1.083559 2.225776 3.340105 3.845626 3.446755 8 H 2.181948 1.105686 2.194934 3.466307 3.744803 9 H 3.376472 3.744996 3.485581 2.231694 1.105848 10 H 2.162435 3.442440 3.890079 3.321884 2.238224 11 C 4.058807 3.765596 2.508739 1.332960 2.510110 12 C 3.616531 2.493724 1.335948 2.501806 3.774348 13 H 4.742737 4.261376 2.814845 2.131099 3.517487 14 H 4.690333 4.613166 3.501557 2.129434 2.775729 15 H 3.999817 2.770128 2.133563 3.497483 4.624866 16 H 4.506057 3.497638 2.131277 2.797891 4.264674 17 S 2.670639 1.875547 2.667916 3.085090 2.685802 18 O 2.976059 2.684645 3.893786 4.318135 3.574261 19 O 2.891984 2.667884 2.863099 2.377163 1.452999 6 7 8 9 10 6 C 0.000000 7 H 2.161067 0.000000 8 H 3.360431 2.448251 0.000000 9 H 2.214356 4.343073 4.849837 0.000000 10 H 1.079932 2.607626 4.318649 2.495589 0.000000 11 C 3.541900 5.029376 4.660064 2.711927 4.196226 12 C 4.152883 4.300537 2.668996 4.684614 5.149890 13 H 4.433358 5.643950 4.986197 3.793039 5.125287 14 H 3.894843 5.663423 5.585331 2.524482 4.331121 15 H 4.802092 4.481866 2.490165 5.609448 5.807961 16 H 4.841752 5.232868 3.748974 5.010152 5.778938 17 S 3.003795 3.457884 2.489936 3.575690 3.949973 18 O 3.415231 3.404315 3.006142 4.360720 4.127451 19 O 2.414489 3.892431 3.664624 2.017367 3.194825 11 12 13 14 15 11 C 0.000000 12 C 3.030831 0.000000 13 H 1.081579 2.834502 0.000000 14 H 1.081419 4.110687 1.803556 0.000000 15 H 4.109068 1.079632 3.866510 5.189139 0.000000 16 H 2.824563 1.080783 2.262448 3.861518 1.800219 17 S 4.315360 3.649449 4.979864 4.953171 3.983677 18 O 5.599354 4.888881 6.331364 6.158928 5.059949 19 O 3.413996 4.060201 4.316235 3.740091 4.758039 16 17 18 19 16 H 0.000000 17 S 4.503221 0.000000 18 O 5.830162 1.459255 0.000000 19 O 4.657543 1.691162 2.607787 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 0.542325 -0.118268 1.712238 2 6 0 0.333881 0.964322 0.702082 3 6 0 -1.074283 0.938107 0.165572 4 6 0 -1.528629 -0.432654 -0.180915 5 6 0 -0.398888 -1.455778 -0.055924 6 6 0 0.179809 -1.354892 1.332777 7 1 0 0.998914 0.140932 2.660100 8 1 0 0.648494 1.961597 1.061252 9 1 0 -0.663036 -2.480182 -0.377986 10 1 0 0.289612 -2.256035 1.917703 11 6 0 -2.763387 -0.773277 -0.549874 12 6 0 -1.804896 2.046219 0.013754 13 1 0 -3.578510 -0.067491 -0.635036 14 1 0 -3.054074 -1.785712 -0.794708 15 1 0 -1.457197 3.034123 0.275967 16 1 0 -2.812117 2.045641 -0.378162 17 16 0 1.374476 0.432614 -0.764930 18 8 0 2.734068 0.251702 -0.266729 19 8 0 0.606022 -1.051373 -1.024334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6732143 0.9790296 0.8633206 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 351.3091488457 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005073 -0.000767 0.001022 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340133019676E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9990 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 0.000276648 0.000293131 -0.000472865 2 6 -0.000173188 -0.000777701 0.002333861 3 6 0.000206059 -0.000286129 -0.000541477 4 6 0.000169858 0.000404900 0.000198485 5 6 -0.000085213 -0.001817214 -0.002472542 6 6 0.000211760 0.000002419 -0.000329938 7 1 -0.000233728 0.000302005 0.000001466 8 1 -0.000057388 0.000284247 -0.000326337 9 1 0.000215374 0.000705871 -0.000114114 10 1 -0.000199816 -0.000361797 0.000228208 11 6 0.000002770 -0.000107875 0.000098748 12 6 -0.000072612 0.000227012 0.000137393 13 1 0.000008391 -0.000013882 -0.000041167 14 1 -0.000001108 -0.000016037 -0.000064757 15 1 -0.000017144 -0.000048258 -0.000029961 16 1 0.000026813 -0.000010382 -0.000040225 17 16 -0.001831255 -0.001431020 -0.002088008 18 8 0.002038458 0.000360388 0.000496726 19 8 -0.000484680 0.002290321 0.003026504 ------------------------------------------------------------------- Cartesian Forces: Max 0.003026504 RMS 0.000906641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002573617 RMS 0.000412524 Search for a local minimum. Step number 13 out of a maximum of 114 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= -1.27D-04 DEPred=-1.08D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 3.2658D+00 2.1895D-01 Trust test= 1.18D+00 RLast= 7.30D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01123 0.01435 0.01754 0.01989 0.02030 Eigenvalues --- 0.02669 0.02827 0.02838 0.02840 0.02874 Eigenvalues --- 0.02878 0.03979 0.05720 0.05946 0.06961 Eigenvalues --- 0.08308 0.08480 0.11518 0.12197 0.13277 Eigenvalues --- 0.13962 0.15824 0.15998 0.15999 0.16004 Eigenvalues --- 0.16008 0.16024 0.18624 0.20815 0.21762 Eigenvalues --- 0.24936 0.25108 0.30102 0.30771 0.32180 Eigenvalues --- 0.34105 0.34934 0.34975 0.35401 0.35999 Eigenvalues --- 0.36006 0.36048 0.36077 0.36597 0.42375 Eigenvalues --- 0.47099 0.50024 0.56481 0.58824 0.63427 Eigenvalues --- 1.11735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.04985597D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22727 -0.22727 Iteration 1 RMS(Cart)= 0.00419248 RMS(Int)= 0.00001579 Iteration 2 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82567 -0.00023 -0.00083 -0.00070 -0.00153 2.82414 R2 2.53860 -0.00040 0.00065 -0.00075 -0.00010 2.53851 R3 2.04763 -0.00001 0.00028 0.00027 0.00055 2.04818 R4 2.84807 0.00009 0.00080 -0.00012 0.00068 2.84875 R5 2.08944 -0.00031 0.00067 -0.00080 -0.00013 2.08932 R6 3.54427 0.00099 0.00035 0.00497 0.00532 3.54959 R7 2.80640 0.00019 0.00025 0.00084 0.00110 2.80750 R8 2.52458 -0.00013 -0.00036 0.00000 -0.00036 2.52422 R9 2.88993 0.00015 -0.00047 0.00062 0.00015 2.89009 R10 2.51893 -0.00008 -0.00017 0.00011 -0.00006 2.51887 R11 2.84939 -0.00002 -0.00195 -0.00095 -0.00290 2.84649 R12 2.08975 0.00070 0.00046 0.00229 0.00275 2.09250 R13 2.74577 -0.00257 0.00233 -0.00787 -0.00554 2.74023 R14 2.04078 0.00001 0.00039 0.00026 0.00064 2.04142 R15 2.04389 0.00000 -0.00004 0.00004 -0.00001 2.04388 R16 2.04359 -0.00001 -0.00005 -0.00001 -0.00006 2.04352 R17 2.04021 0.00005 -0.00011 0.00014 0.00003 2.04024 R18 2.04238 0.00001 0.00001 0.00004 0.00005 2.04244 R19 2.75759 -0.00212 -0.00098 -0.00232 -0.00330 2.75429 R20 3.19583 0.00135 0.00296 0.00136 0.00432 3.20015 A1 2.02420 0.00011 0.00019 0.00077 0.00096 2.02516 A2 2.06748 0.00032 0.00084 0.00191 0.00275 2.07022 A3 2.19077 -0.00043 -0.00108 -0.00270 -0.00379 2.18698 A4 1.93707 0.00012 0.00139 0.00083 0.00222 1.93929 A5 1.97567 0.00021 -0.00009 0.00164 0.00154 1.97721 A6 1.81916 -0.00024 0.00059 0.00024 0.00084 1.81999 A7 1.97924 0.00004 -0.00116 0.00095 -0.00020 1.97904 A8 1.80803 -0.00019 -0.00202 -0.00226 -0.00430 1.80373 A9 1.93041 -0.00001 0.00130 -0.00189 -0.00059 1.92981 A10 1.96596 0.00002 -0.00034 -0.00058 -0.00094 1.96502 A11 2.13767 0.00010 0.00043 0.00091 0.00134 2.13901 A12 2.17947 -0.00012 -0.00010 -0.00033 -0.00042 2.17905 A13 1.95243 -0.00007 0.00044 -0.00028 0.00015 1.95259 A14 2.19426 -0.00010 -0.00074 -0.00050 -0.00124 2.19301 A15 2.13646 0.00017 0.00030 0.00080 0.00110 2.13756 A16 1.89024 -0.00003 0.00171 -0.00050 0.00120 1.89144 A17 2.00368 -0.00013 0.00034 -0.00196 -0.00164 2.00204 A18 1.84444 0.00026 -0.00056 0.00314 0.00259 1.84703 A19 2.00631 0.00017 0.00154 0.00135 0.00287 2.00918 A20 1.90686 -0.00007 -0.00086 0.00015 -0.00073 1.90613 A21 1.80177 -0.00019 -0.00265 -0.00191 -0.00455 1.79721 A22 2.01010 0.00016 0.00025 -0.00066 -0.00041 2.00969 A23 2.19902 -0.00056 -0.00112 -0.00267 -0.00380 2.19522 A24 2.07377 0.00039 0.00083 0.00329 0.00412 2.07788 A25 2.15695 0.00000 -0.00008 -0.00003 -0.00011 2.15684 A26 2.15424 -0.00003 -0.00011 -0.00014 -0.00025 2.15399 A27 1.97199 0.00003 0.00019 0.00017 0.00036 1.97235 A28 2.15947 -0.00004 0.00008 -0.00026 -0.00017 2.15930 A29 2.15367 0.00004 -0.00012 0.00030 0.00018 2.15385 A30 1.97001 0.00001 0.00004 -0.00003 0.00001 1.97002 A31 1.85984 -0.00002 0.00068 -0.00231 -0.00162 1.85822 A32 1.68770 -0.00067 0.00010 -0.00148 -0.00141 1.68629 A33 1.94651 0.00019 -0.00026 0.00061 0.00036 1.94688 A34 2.04458 0.00057 -0.00102 0.00155 0.00050 2.04508 D1 0.89415 -0.00027 -0.00188 -0.00261 -0.00449 0.88966 D2 -3.14029 0.00006 -0.00234 0.00078 -0.00155 3.14134 D3 -1.04166 0.00001 -0.00043 -0.00048 -0.00090 -1.04256 D4 -2.28652 -0.00021 -0.00358 -0.00320 -0.00679 -2.29331 D5 -0.03777 0.00013 -0.00405 0.00019 -0.00386 -0.04162 D6 2.06086 0.00008 -0.00214 -0.00107 -0.00320 2.05766 D7 -0.01165 0.00016 0.00028 0.00414 0.00443 -0.00722 D8 3.10314 0.00020 -0.00179 0.00247 0.00070 3.10384 D9 -3.11103 0.00007 0.00208 0.00465 0.00673 -3.10431 D10 0.00375 0.00011 0.00001 0.00298 0.00300 0.00675 D11 -0.79104 0.00029 0.00161 0.00084 0.00245 -0.78859 D12 2.36391 0.00022 0.00292 0.00087 0.00379 2.36770 D13 -3.03788 -0.00013 0.00150 -0.00293 -0.00143 -3.03931 D14 0.11708 -0.00021 0.00281 -0.00290 -0.00009 0.11699 D15 1.15190 -0.00003 0.00184 0.00031 0.00213 1.15403 D16 -1.97633 -0.00010 0.00315 0.00034 0.00347 -1.97286 D17 -0.97635 -0.00020 -0.00212 -0.00504 -0.00716 -0.98351 D18 1.02830 -0.00026 -0.00218 -0.00556 -0.00774 1.02056 D19 -3.00435 -0.00016 -0.00309 -0.00514 -0.00822 -3.01257 D20 -0.99970 -0.00022 -0.00314 -0.00567 -0.00880 -1.00850 D21 1.15244 -0.00009 -0.00119 -0.00395 -0.00514 1.14730 D22 -3.12609 -0.00016 -0.00125 -0.00448 -0.00572 -3.13181 D23 -0.11314 -0.00012 0.00029 -0.00006 0.00023 -0.11291 D24 3.01951 -0.00013 0.00008 0.00169 0.00177 3.02129 D25 3.01471 -0.00004 -0.00105 -0.00008 -0.00113 3.01358 D26 -0.13582 -0.00005 -0.00126 0.00167 0.00041 -0.13541 D27 -0.01970 0.00007 -0.00123 0.00057 -0.00066 -0.02036 D28 3.13106 0.00001 -0.00037 -0.00176 -0.00213 3.12893 D29 3.13692 -0.00002 0.00024 0.00061 0.00085 3.13778 D30 0.00450 -0.00008 0.00110 -0.00173 -0.00062 0.00388 D31 0.95211 -0.00014 -0.00157 0.00111 -0.00046 0.95165 D32 -3.06270 -0.00004 0.00228 0.00091 0.00320 -3.05951 D33 -1.08950 -0.00017 -0.00111 -0.00043 -0.00153 -1.09103 D34 -2.18089 -0.00013 -0.00136 -0.00056 -0.00193 -2.18282 D35 0.08748 -0.00003 0.00249 -0.00076 0.00173 0.08921 D36 2.06069 -0.00016 -0.00091 -0.00210 -0.00300 2.05769 D37 -0.00100 0.00004 -0.00061 0.00082 0.00020 -0.00080 D38 3.14134 -0.00004 0.00042 -0.00290 -0.00248 3.13886 D39 3.13077 0.00003 -0.00084 0.00273 0.00189 3.13266 D40 -0.01008 -0.00006 0.00019 -0.00099 -0.00079 -0.01087 D41 -0.91057 0.00000 0.00134 -0.00334 -0.00200 -0.91257 D42 2.25578 -0.00003 0.00327 -0.00170 0.00158 2.25736 D43 3.10571 0.00006 -0.00184 -0.00131 -0.00317 3.10253 D44 -0.01113 0.00004 0.00009 0.00032 0.00041 -0.01072 D45 1.09042 0.00025 0.00115 0.00018 0.00132 1.09174 D46 -2.02642 0.00022 0.00308 0.00182 0.00490 -2.02151 D47 1.13437 -0.00012 -0.00205 -0.00601 -0.00807 1.12630 D48 -0.89598 -0.00019 -0.00333 -0.00715 -0.01048 -0.90646 D49 -3.03866 -0.00024 -0.00318 -0.00772 -0.01091 -3.04956 D50 -0.10011 0.00027 0.00348 0.00792 0.01139 -0.08872 D51 1.83342 -0.00001 0.00421 0.00483 0.00904 1.84246 Item Value Threshold Converged? Maximum Force 0.002574 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.020166 0.001800 NO RMS Displacement 0.004195 0.001200 NO Predicted change in Energy=-3.495126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881668 3.118942 -6.161513 2 6 0 -1.757844 2.439308 -6.874645 3 6 0 -0.431042 3.053089 -6.506667 4 6 0 -0.466458 4.538283 -6.518540 5 6 0 -1.795500 5.072298 -7.054681 6 6 0 -2.912340 4.458903 -6.251345 7 1 0 -3.619213 2.508138 -5.653891 8 1 0 -1.776245 1.338740 -6.770712 9 1 0 -1.842791 6.173476 -7.160940 10 1 0 -3.668594 5.103176 -5.827104 11 6 0 0.515899 5.342089 -6.111646 12 6 0 0.647286 2.317532 -6.223095 13 1 0 1.459258 4.984005 -5.722216 14 1 0 0.452093 6.421253 -6.138652 15 1 0 0.651532 1.237914 -6.216551 16 1 0 1.607745 2.742974 -5.968795 17 16 0 -1.981872 2.936304 -8.672155 18 8 0 -3.329705 2.528889 -9.048574 19 8 0 -1.883653 4.608866 -8.425869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494470 0.000000 3 C 2.475689 1.507494 0.000000 4 C 2.824046 2.490016 1.485663 0.000000 5 C 2.406889 2.639407 2.497853 1.529369 0.000000 6 C 1.343319 2.408345 2.863275 2.461713 1.506298 7 H 1.083851 2.227032 3.344941 3.848242 3.444279 8 H 2.182247 1.105618 2.195059 3.466440 3.744392 9 H 3.377618 3.746091 3.486822 2.231777 1.107303 10 H 2.160617 3.441584 3.891838 3.324284 2.239728 11 C 4.060583 3.765397 2.508438 1.332927 2.510910 12 C 3.619332 2.494794 1.335757 2.501889 3.774582 13 H 4.745006 4.260671 2.813722 2.131005 3.518054 14 H 4.692520 4.613176 3.501413 2.129232 2.776772 15 H 4.003098 2.771557 2.133306 3.497647 4.625249 16 H 4.509249 3.498566 2.131227 2.797798 4.264619 17 S 2.673259 1.878360 2.666094 3.082349 2.685782 18 O 2.980607 2.684165 3.890800 4.317050 3.577475 19 O 2.888463 2.670039 2.865983 2.377252 1.450068 6 7 8 9 10 6 C 0.000000 7 H 2.159191 0.000000 8 H 3.360933 2.451798 0.000000 9 H 2.216091 4.342992 4.850916 0.000000 10 H 1.080272 2.601281 4.317680 2.501643 0.000000 11 C 3.542931 5.033883 4.659946 2.712129 4.200956 12 C 4.154179 4.308519 2.670472 4.684906 5.152033 13 H 4.434701 5.650261 4.985557 3.793191 5.130309 14 H 3.896528 5.667715 5.585421 2.524473 4.337563 15 H 4.803869 4.491026 2.492260 5.610107 5.809940 16 H 4.843079 5.241698 3.750511 5.009567 5.781902 17 S 3.007391 3.460365 2.491983 3.575248 3.954071 18 O 3.423980 3.407068 3.003056 4.365443 4.137592 19 O 2.410237 3.887041 3.666716 2.012391 3.191228 11 12 13 14 15 11 C 0.000000 12 C 3.029460 0.000000 13 H 1.081575 2.832006 0.000000 14 H 1.081386 4.109228 1.803741 0.000000 15 H 4.107756 1.079647 3.863934 5.187759 0.000000 16 H 2.822753 1.080810 2.259441 3.859290 1.800259 17 S 4.310786 3.645991 4.973590 4.948504 3.981123 18 O 5.597171 4.883079 6.326644 6.157933 5.053436 19 O 3.413370 4.063013 4.315730 3.737889 4.761467 16 17 18 19 16 H 0.000000 17 S 4.497876 0.000000 18 O 5.823168 1.457509 0.000000 19 O 4.659252 1.693448 2.608665 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 0.543534 -0.127027 1.713261 2 6 0 0.334786 0.960282 0.709455 3 6 0 -1.072845 0.938688 0.170339 4 6 0 -1.528079 -0.430966 -0.181805 5 6 0 -0.399733 -1.455897 -0.058028 6 6 0 0.177323 -1.361374 1.330139 7 1 0 1.005446 0.123375 2.661243 8 1 0 0.650912 1.955959 1.071509 9 1 0 -0.665495 -2.478964 -0.387916 10 1 0 0.288278 -2.263038 1.914672 11 6 0 -2.762477 -0.767206 -0.555836 12 6 0 -1.801872 2.047740 0.019441 13 1 0 -3.575378 -0.058930 -0.641524 14 1 0 -3.054166 -1.777785 -0.806918 15 1 0 -1.453644 3.034603 0.284913 16 1 0 -2.807696 2.049457 -0.376117 17 16 0 1.372127 0.434433 -0.765551 18 8 0 2.732479 0.259202 -0.272530 19 8 0 0.606758 -1.054334 -1.021574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6702564 0.9797102 0.8637400 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 351.3028381209 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001578 -0.000130 0.000247 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340597561086E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9990 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 0.000020321 0.000066016 -0.000362541 2 6 0.000460449 -0.000766865 0.001538124 3 6 -0.000353747 0.000205691 -0.000489070 4 6 0.000315749 -0.000066419 0.000251205 5 6 0.000563176 -0.000193041 -0.001920435 6 6 -0.000617358 -0.000115359 0.000165510 7 1 0.000065786 0.000085762 0.000001418 8 1 -0.000141243 0.000352899 -0.000290546 9 1 0.000112405 0.000330264 0.000394662 10 1 0.000060478 -0.000156552 0.000085620 11 6 -0.000027911 -0.000038139 -0.000097413 12 6 0.000005509 0.000039876 0.000054323 13 1 -0.000015981 0.000007647 0.000028268 14 1 -0.000012093 0.000006928 0.000028080 15 1 -0.000016630 -0.000057089 0.000011965 16 1 -0.000001434 -0.000013856 0.000006989 17 16 -0.000783051 -0.000692328 -0.000603546 18 8 0.000732962 0.000060329 -0.000045171 19 8 -0.000367389 0.000944236 0.001242559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920435 RMS 0.000486418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996743 RMS 0.000195521 Search for a local minimum. Step number 14 out of a maximum of 114 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= -4.65D-05 DEPred=-3.50D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 3.2658D+00 1.1074D-01 Trust test= 1.33D+00 RLast= 3.69D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01121 0.01356 0.01566 0.01994 0.02020 Eigenvalues --- 0.02523 0.02831 0.02838 0.02840 0.02867 Eigenvalues --- 0.02931 0.04039 0.05587 0.06538 0.07101 Eigenvalues --- 0.08319 0.08524 0.11340 0.12261 0.13481 Eigenvalues --- 0.14645 0.15690 0.15998 0.16000 0.16003 Eigenvalues --- 0.16012 0.16133 0.18617 0.20809 0.21792 Eigenvalues --- 0.24945 0.25062 0.27756 0.30493 0.32380 Eigenvalues --- 0.33147 0.34921 0.34974 0.35568 0.35940 Eigenvalues --- 0.36004 0.36034 0.36067 0.36215 0.40335 Eigenvalues --- 0.47445 0.49627 0.56501 0.59184 0.63768 Eigenvalues --- 1.09955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-8.85593211D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51435 -0.54510 0.03075 Iteration 1 RMS(Cart)= 0.00348142 RMS(Int)= 0.00001243 Iteration 2 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82414 -0.00012 -0.00068 -0.00035 -0.00103 2.82311 R2 2.53851 -0.00002 -0.00014 0.00029 0.00014 2.53865 R3 2.04818 -0.00009 0.00025 -0.00018 0.00006 2.04825 R4 2.84875 -0.00019 0.00024 -0.00075 -0.00050 2.84825 R5 2.08932 -0.00038 -0.00016 -0.00088 -0.00104 2.08828 R6 3.54959 0.00044 0.00269 0.00179 0.00448 3.55406 R7 2.80750 -0.00001 0.00053 -0.00040 0.00013 2.80763 R8 2.52422 0.00002 -0.00014 0.00000 -0.00013 2.52408 R9 2.89009 0.00017 0.00014 0.00049 0.00063 2.89072 R10 2.51887 -0.00007 -0.00001 -0.00014 -0.00015 2.51871 R11 2.84649 0.00059 -0.00123 0.00101 -0.00023 2.84627 R12 2.09250 0.00029 0.00135 0.00039 0.00174 2.09424 R13 2.74023 -0.00100 -0.00316 -0.00040 -0.00356 2.73667 R14 2.04142 -0.00010 0.00028 -0.00028 0.00000 2.04142 R15 2.04388 -0.00001 0.00000 -0.00003 -0.00003 2.04385 R16 2.04352 0.00001 -0.00003 0.00002 -0.00001 2.04351 R17 2.04024 0.00006 0.00003 0.00011 0.00014 2.04038 R18 2.04244 -0.00001 0.00003 -0.00005 -0.00002 2.04241 R19 2.75429 -0.00068 -0.00156 -0.00053 -0.00209 2.75220 R20 3.20015 0.00077 0.00182 0.00082 0.00264 3.20280 A1 2.02516 0.00013 0.00047 0.00074 0.00120 2.02636 A2 2.07022 -0.00002 0.00130 -0.00033 0.00098 2.07120 A3 2.18698 -0.00010 -0.00180 -0.00037 -0.00216 2.18481 A4 1.93929 0.00006 0.00095 0.00103 0.00198 1.94128 A5 1.97721 0.00006 0.00080 0.00073 0.00153 1.97874 A6 1.81999 -0.00014 0.00035 -0.00116 -0.00081 1.81919 A7 1.97904 0.00012 0.00005 0.00145 0.00150 1.98053 A8 1.80373 -0.00010 -0.00194 -0.00189 -0.00384 1.79990 A9 1.92981 -0.00005 -0.00048 -0.00068 -0.00115 1.92866 A10 1.96502 0.00023 -0.00044 0.00087 0.00043 1.96545 A11 2.13901 -0.00017 0.00063 -0.00069 -0.00006 2.13896 A12 2.17905 -0.00006 -0.00020 -0.00016 -0.00036 2.17869 A13 1.95259 -0.00007 0.00002 0.00034 0.00035 1.95294 A14 2.19301 0.00007 -0.00054 0.00002 -0.00051 2.19250 A15 2.13756 0.00000 0.00053 -0.00037 0.00016 2.13772 A16 1.89144 -0.00009 0.00039 0.00046 0.00085 1.89229 A17 2.00204 -0.00007 -0.00089 -0.00140 -0.00229 1.99975 A18 1.84703 0.00013 0.00141 0.00068 0.00208 1.84911 A19 2.00918 0.00002 0.00127 -0.00094 0.00033 2.00951 A20 1.90613 -0.00013 -0.00026 -0.00179 -0.00206 1.90408 A21 1.79721 0.00015 -0.00198 0.00316 0.00118 1.79840 A22 2.00969 -0.00004 -0.00025 0.00007 -0.00018 2.00951 A23 2.19522 -0.00011 -0.00180 -0.00048 -0.00228 2.19294 A24 2.07788 0.00015 0.00201 0.00044 0.00244 2.08033 A25 2.15684 0.00001 -0.00005 0.00004 0.00000 2.15684 A26 2.15399 0.00000 -0.00012 0.00000 -0.00012 2.15387 A27 1.97235 0.00000 0.00016 -0.00004 0.00012 1.97247 A28 2.15930 -0.00003 -0.00010 -0.00014 -0.00024 2.15906 A29 2.15385 0.00003 0.00011 0.00012 0.00022 2.15407 A30 1.97002 0.00000 0.00000 0.00001 0.00001 1.97003 A31 1.85822 0.00021 -0.00093 0.00161 0.00068 1.85890 A32 1.68629 -0.00023 -0.00074 0.00078 0.00001 1.68630 A33 1.94688 0.00014 0.00022 0.00163 0.00186 1.94874 A34 2.04508 0.00022 0.00039 -0.00023 0.00013 2.04521 D1 0.88966 -0.00022 -0.00206 -0.00301 -0.00507 0.88459 D2 3.14134 0.00005 -0.00048 0.00050 0.00002 3.14137 D3 -1.04256 -0.00006 -0.00040 -0.00068 -0.00107 -1.04363 D4 -2.29331 -0.00010 -0.00301 -0.00175 -0.00476 -2.29807 D5 -0.04162 0.00016 -0.00144 0.00177 0.00033 -0.04129 D6 2.05766 0.00005 -0.00136 0.00059 -0.00076 2.05690 D7 -0.00722 0.00009 0.00224 0.00182 0.00405 -0.00317 D8 3.10384 0.00019 0.00060 0.00282 0.00342 3.10726 D9 -3.10431 -0.00003 0.00318 0.00045 0.00363 -3.10068 D10 0.00675 0.00007 0.00154 0.00145 0.00300 0.00975 D11 -0.78859 0.00016 0.00104 0.00151 0.00255 -0.78605 D12 2.36770 0.00008 0.00155 -0.00002 0.00154 2.36924 D13 -3.03931 -0.00008 -0.00094 -0.00163 -0.00257 -3.04188 D14 0.11699 -0.00016 -0.00042 -0.00316 -0.00358 0.11341 D15 1.15403 -0.00003 0.00085 -0.00037 0.00048 1.15451 D16 -1.97286 -0.00011 0.00136 -0.00189 -0.00054 -1.97340 D17 -0.98351 -0.00012 -0.00340 -0.00480 -0.00819 -0.99171 D18 1.02056 0.00000 -0.00369 -0.00232 -0.00600 1.01456 D19 -3.01257 -0.00009 -0.00381 -0.00472 -0.00853 -3.02110 D20 -1.00850 0.00003 -0.00410 -0.00225 -0.00634 -1.01484 D21 1.14730 -0.00015 -0.00248 -0.00499 -0.00747 1.13983 D22 -3.13181 -0.00003 -0.00277 -0.00251 -0.00528 -3.13709 D23 -0.11291 -0.00011 0.00008 0.00047 0.00055 -0.11236 D24 3.02129 -0.00014 0.00090 -0.00083 0.00008 3.02136 D25 3.01358 -0.00004 -0.00044 0.00203 0.00159 3.01517 D26 -0.13541 -0.00006 0.00038 0.00074 0.00112 -0.13429 D27 -0.02036 0.00003 -0.00017 -0.00042 -0.00059 -0.02095 D28 3.12893 0.00005 -0.00105 0.00184 0.00079 3.12972 D29 3.13778 -0.00006 0.00041 -0.00214 -0.00173 3.13604 D30 0.00388 -0.00004 -0.00047 0.00011 -0.00035 0.00353 D31 0.95165 -0.00010 -0.00002 -0.00183 -0.00185 0.94980 D32 -3.05951 -0.00021 0.00134 -0.00387 -0.00253 -3.06203 D33 -1.09103 0.00003 -0.00064 -0.00033 -0.00096 -1.09199 D34 -2.18282 -0.00008 -0.00081 -0.00059 -0.00139 -2.18421 D35 0.08921 -0.00019 0.00055 -0.00262 -0.00207 0.08714 D36 2.05769 0.00005 -0.00142 0.00092 -0.00050 2.05719 D37 -0.00080 -0.00001 0.00019 -0.00121 -0.00103 -0.00182 D38 3.13886 0.00004 -0.00133 0.00273 0.00140 3.14026 D39 3.13266 -0.00004 0.00109 -0.00264 -0.00155 3.13111 D40 -0.01087 0.00001 -0.00043 0.00131 0.00088 -0.00999 D41 -0.91257 0.00006 -0.00121 0.00063 -0.00058 -0.91315 D42 2.25736 -0.00003 0.00037 -0.00028 0.00010 2.25746 D43 3.10253 0.00022 -0.00138 0.00293 0.00154 3.10408 D44 -0.01072 0.00013 0.00020 0.00201 0.00222 -0.00850 D45 1.09174 0.00010 0.00052 0.00074 0.00125 1.09300 D46 -2.02151 0.00001 0.00211 -0.00017 0.00193 -2.01958 D47 1.12630 -0.00016 -0.00387 -0.00386 -0.00774 1.11856 D48 -0.90646 -0.00006 -0.00494 -0.00388 -0.00882 -0.91528 D49 -3.04956 -0.00011 -0.00518 -0.00367 -0.00885 -3.05842 D50 -0.08872 0.00012 0.00539 0.00421 0.00961 -0.07911 D51 1.84246 0.00028 0.00408 0.00681 0.01088 1.85334 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.016071 0.001800 NO RMS Displacement 0.003483 0.001200 NO Predicted change in Energy=-1.441455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883054 3.119347 -6.161812 2 6 0 -1.758478 2.438973 -6.871911 3 6 0 -0.431369 3.053041 -6.506624 4 6 0 -0.466292 4.538308 -6.519495 5 6 0 -1.796411 5.073025 -7.053213 6 6 0 -2.912835 4.459539 -6.249591 7 1 0 -3.623399 2.510019 -5.656426 8 1 0 -1.777407 1.338770 -6.770068 9 1 0 -1.841728 6.175463 -7.156868 10 1 0 -3.669615 5.101721 -5.823119 11 6 0 0.517344 5.341469 -6.114686 12 6 0 0.647069 2.317755 -6.223096 13 1 0 1.460693 4.982815 -5.725800 14 1 0 0.453781 6.420660 -6.141024 15 1 0 0.650692 1.238077 -6.214272 16 1 0 1.607827 2.743179 -5.969947 17 16 0 -1.978968 2.937838 -8.671816 18 8 0 -3.321201 2.522256 -9.054971 19 8 0 -1.889761 4.611924 -8.422850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493927 0.000000 3 C 2.476702 1.507227 0.000000 4 C 2.825266 2.490210 1.485733 0.000000 5 C 2.406709 2.640556 2.498487 1.529703 0.000000 6 C 1.343394 2.408839 2.863909 2.462645 1.506179 7 H 1.083885 2.227192 3.347651 3.850477 3.443531 8 H 2.182404 1.105070 2.195437 3.466821 3.745023 9 H 3.378512 3.748264 3.487327 2.231220 1.108227 10 H 2.159444 3.441313 3.892366 3.326207 2.241172 11 C 4.062359 3.765268 2.508103 1.332846 2.511246 12 C 3.620508 2.494457 1.335688 2.501656 3.775077 13 H 4.746658 4.260020 2.813115 2.130918 3.518365 14 H 4.693993 4.613254 3.501145 2.129090 2.776972 15 H 4.003659 2.771054 2.133171 3.497476 4.625901 16 H 4.510690 3.498298 2.131280 2.797581 4.265030 17 S 2.674031 1.880729 2.663905 3.079314 2.685559 18 O 2.986446 2.686036 3.889336 4.317824 3.583078 19 O 2.885605 2.672894 2.868615 2.377907 1.448183 6 7 8 9 10 6 C 0.000000 7 H 2.158096 0.000000 8 H 3.361442 2.453510 0.000000 9 H 2.216938 4.342944 4.852561 0.000000 10 H 1.080274 2.597468 4.317055 2.504592 0.000000 11 C 3.544309 5.037149 4.660151 2.710518 4.203941 12 C 4.154619 4.312190 2.671268 4.684864 5.152108 13 H 4.435755 5.653984 4.985464 3.791616 5.132609 14 H 3.897677 5.670216 5.585652 2.522186 4.340860 15 H 4.803935 4.494094 2.492932 5.610563 5.809113 16 H 4.843601 5.245797 3.751315 5.008870 5.782359 17 S 3.009129 3.461180 2.492849 3.577166 3.956735 18 O 3.433655 3.411976 3.000787 4.374649 4.149687 19 O 2.406856 3.882862 3.668495 2.012379 3.188477 11 12 13 14 15 11 C 0.000000 12 C 3.028437 0.000000 13 H 1.081561 2.830518 0.000000 14 H 1.081381 4.108276 1.803796 0.000000 15 H 4.106767 1.079720 3.862353 5.186840 0.000000 16 H 2.821562 1.080799 2.257703 3.858102 1.800316 17 S 4.306731 3.643735 4.969126 4.945020 3.980430 18 O 5.597113 4.879396 6.324891 6.159475 5.049219 19 O 3.413798 4.066650 4.317081 3.737706 4.765980 16 17 18 19 16 H 0.000000 17 S 4.494784 0.000000 18 O 5.819063 1.456402 0.000000 19 O 4.662838 1.694847 2.610615 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 0.543933 -0.131533 1.714102 2 6 0 0.334917 0.958571 0.714199 3 6 0 -1.071237 0.939386 0.171892 4 6 0 -1.527714 -0.429022 -0.183766 5 6 0 -0.401453 -1.456582 -0.058675 6 6 0 0.174549 -1.364704 1.329978 7 1 0 1.008544 0.114341 2.661989 8 1 0 0.653498 1.952771 1.076483 9 1 0 -0.671635 -2.479175 -0.389540 10 1 0 0.283946 -2.265765 1.915737 11 6 0 -2.761857 -0.762079 -0.561183 12 6 0 -1.799032 2.049331 0.022233 13 1 0 -3.573374 -0.052191 -0.646458 14 1 0 -3.055176 -1.771845 -0.813617 15 1 0 -1.450609 3.035132 0.291666 16 1 0 -2.804204 2.053011 -0.374933 17 16 0 1.370515 0.433640 -0.765370 18 8 0 2.732781 0.265847 -0.278356 19 8 0 0.608235 -1.058938 -1.017655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6679258 0.9800141 0.8638001 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 351.2735415984 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000625 0.000022 0.000319 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340787582567E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9990 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 0.000018263 0.000082424 -0.000151585 2 6 0.000370099 -0.000309509 0.000532978 3 6 -0.000454657 0.000308252 -0.000246120 4 6 0.000109321 -0.000240912 0.000177581 5 6 0.000659909 0.000398420 -0.001135572 6 6 -0.000653200 -0.000260565 0.000375300 7 1 0.000139996 -0.000055204 0.000023291 8 1 -0.000136674 0.000201422 -0.000160820 9 1 0.000012212 -0.000049435 0.000380615 10 1 0.000131024 0.000014977 -0.000053749 11 6 -0.000071591 0.000056185 0.000065182 12 6 0.000082722 -0.000093952 0.000145249 13 1 0.000022512 0.000014096 -0.000031153 14 1 0.000025042 0.000017971 -0.000019817 15 1 0.000005876 -0.000036337 -0.000023629 16 1 0.000008130 -0.000012068 -0.000031841 17 16 -0.000006060 -0.000372651 0.000055682 18 8 -0.000006086 -0.000032670 -0.000173702 19 8 -0.000256836 0.000369556 0.000272111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135572 RMS 0.000275021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571811 RMS 0.000106068 Search for a local minimum. Step number 15 out of a maximum of 114 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= -1.90D-05 DEPred=-1.44D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 3.2658D+00 9.5578D-02 Trust test= 1.32D+00 RLast= 3.19D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01089 0.01256 0.01523 0.01985 0.02033 Eigenvalues --- 0.02401 0.02832 0.02837 0.02840 0.02887 Eigenvalues --- 0.02966 0.04108 0.05199 0.06174 0.07071 Eigenvalues --- 0.08365 0.08447 0.11285 0.12340 0.13646 Eigenvalues --- 0.14080 0.15983 0.15998 0.16000 0.16004 Eigenvalues --- 0.16013 0.16795 0.18592 0.20804 0.21786 Eigenvalues --- 0.24987 0.25418 0.27459 0.30690 0.32517 Eigenvalues --- 0.33218 0.34906 0.34998 0.35463 0.35824 Eigenvalues --- 0.36004 0.36031 0.36059 0.36132 0.39260 Eigenvalues --- 0.47768 0.49335 0.56505 0.59243 0.64227 Eigenvalues --- 1.10960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.83283474D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62889 -0.77242 0.07926 0.06426 Iteration 1 RMS(Cart)= 0.00192223 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82311 -0.00008 -0.00019 -0.00009 -0.00028 2.82283 R2 2.53865 0.00000 -0.00008 -0.00009 -0.00017 2.53848 R3 2.04825 -0.00005 -0.00012 0.00002 -0.00010 2.04815 R4 2.84825 -0.00019 -0.00064 -0.00006 -0.00071 2.84754 R5 2.08828 -0.00021 -0.00082 -0.00002 -0.00084 2.08744 R6 3.55406 0.00007 0.00195 -0.00062 0.00133 3.55539 R7 2.80763 -0.00007 -0.00015 -0.00028 -0.00043 2.80720 R8 2.52408 0.00018 0.00007 0.00017 0.00024 2.52433 R9 2.89072 0.00005 0.00051 0.00006 0.00057 2.89129 R10 2.51871 0.00004 -0.00004 -0.00001 -0.00005 2.51867 R11 2.84627 0.00057 0.00082 0.00066 0.00148 2.84775 R12 2.09424 -0.00009 0.00057 -0.00032 0.00025 2.09449 R13 2.73667 -0.00019 -0.00210 -0.00039 -0.00249 2.73418 R14 2.04142 -0.00010 -0.00020 -0.00014 -0.00034 2.04108 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04351 0.00002 0.00002 0.00002 0.00004 2.04355 R17 2.04038 0.00004 0.00011 0.00001 0.00012 2.04050 R18 2.04241 0.00000 -0.00002 -0.00001 -0.00004 2.04238 R19 2.75220 0.00006 -0.00057 -0.00005 -0.00062 2.75158 R20 3.20280 0.00039 0.00021 0.00235 0.00255 3.20535 A1 2.02636 0.00009 0.00057 0.00013 0.00070 2.02706 A2 2.07120 -0.00015 -0.00002 -0.00053 -0.00055 2.07065 A3 2.18481 0.00007 -0.00051 0.00043 -0.00008 2.18473 A4 1.94128 -0.00002 0.00053 -0.00026 0.00027 1.94155 A5 1.97874 -0.00002 0.00077 -0.00031 0.00045 1.97919 A6 1.81919 0.00001 -0.00079 0.00077 -0.00003 1.81916 A7 1.98053 0.00010 0.00130 0.00034 0.00163 1.98216 A8 1.79990 -0.00001 -0.00123 -0.00034 -0.00156 1.79833 A9 1.92866 -0.00006 -0.00101 -0.00016 -0.00116 1.92750 A10 1.96545 0.00018 0.00050 0.00005 0.00056 1.96601 A11 2.13896 -0.00017 -0.00035 -0.00016 -0.00051 2.13845 A12 2.17869 -0.00001 -0.00014 0.00011 -0.00004 2.17865 A13 1.95294 -0.00004 0.00008 0.00014 0.00021 1.95315 A14 2.19250 0.00012 0.00007 0.00014 0.00021 2.19271 A15 2.13772 -0.00008 -0.00015 -0.00028 -0.00042 2.13729 A16 1.89229 -0.00013 -0.00012 -0.00056 -0.00067 1.89162 A17 1.99975 0.00000 -0.00130 -0.00022 -0.00152 1.99823 A18 1.84911 0.00010 0.00109 0.00122 0.00231 1.85142 A19 2.00951 -0.00004 -0.00064 -0.00079 -0.00143 2.00809 A20 1.90408 -0.00005 -0.00095 -0.00017 -0.00111 1.90296 A21 1.79840 0.00015 0.00215 0.00078 0.00293 1.80133 A22 2.00951 -0.00008 -0.00013 -0.00009 -0.00021 2.00929 A23 2.19294 0.00014 -0.00057 0.00068 0.00011 2.19306 A24 2.08033 -0.00006 0.00071 -0.00060 0.00012 2.08044 A25 2.15684 0.00001 0.00004 0.00003 0.00007 2.15691 A26 2.15387 0.00001 0.00000 0.00004 0.00004 2.15391 A27 1.97247 -0.00002 -0.00003 -0.00007 -0.00010 1.97237 A28 2.15906 -0.00001 -0.00015 0.00003 -0.00012 2.15894 A29 2.15407 0.00002 0.00015 0.00001 0.00016 2.15423 A30 1.97003 -0.00001 -0.00001 -0.00002 -0.00003 1.97000 A31 1.85890 0.00016 0.00047 0.00097 0.00144 1.86034 A32 1.68630 -0.00004 0.00018 0.00025 0.00044 1.68674 A33 1.94874 0.00003 0.00119 -0.00136 -0.00017 1.94857 A34 2.04521 0.00000 0.00030 -0.00085 -0.00054 2.04467 D1 0.88459 -0.00005 -0.00201 0.00019 -0.00182 0.88277 D2 3.14137 0.00004 0.00090 0.00017 0.00107 -3.14075 D3 -1.04363 -0.00004 -0.00042 0.00030 -0.00012 -1.04375 D4 -2.29807 0.00001 -0.00101 0.00076 -0.00024 -2.29831 D5 -0.04129 0.00011 0.00191 0.00074 0.00265 -0.03865 D6 2.05690 0.00002 0.00059 0.00087 0.00146 2.05836 D7 -0.00317 0.00002 0.00183 0.00003 0.00187 -0.00130 D8 3.10726 0.00007 0.00256 -0.00005 0.00250 3.10975 D9 -3.10068 -0.00004 0.00073 -0.00055 0.00018 -3.10049 D10 0.00975 0.00001 0.00145 -0.00064 0.00081 0.01056 D11 -0.78605 0.00000 0.00080 -0.00008 0.00071 -0.78533 D12 2.36924 -0.00003 -0.00040 0.00038 -0.00002 2.36922 D13 -3.04188 -0.00003 -0.00184 0.00029 -0.00156 -3.04343 D14 0.11341 -0.00006 -0.00303 0.00075 -0.00229 0.11112 D15 1.15451 0.00000 -0.00053 0.00052 0.00000 1.15450 D16 -1.97340 -0.00003 -0.00173 0.00099 -0.00073 -1.97413 D17 -0.99171 -0.00003 -0.00352 -0.00044 -0.00396 -0.99567 D18 1.01456 0.00004 -0.00205 -0.00155 -0.00359 1.01096 D19 -3.02110 0.00000 -0.00331 -0.00031 -0.00363 -3.02473 D20 -1.01484 0.00006 -0.00184 -0.00142 -0.00326 -1.01810 D21 1.13983 -0.00008 -0.00362 -0.00043 -0.00406 1.13577 D22 -3.13709 -0.00002 -0.00215 -0.00154 -0.00369 -3.14078 D23 -0.11236 -0.00007 0.00023 -0.00031 -0.00008 -0.11244 D24 3.02136 -0.00007 -0.00023 0.00000 -0.00023 3.02113 D25 3.01517 -0.00004 0.00146 -0.00080 0.00066 3.01584 D26 -0.13429 -0.00004 0.00100 -0.00048 0.00052 -0.13377 D27 -0.02095 0.00004 0.00007 0.00116 0.00123 -0.01971 D28 3.12972 -0.00001 0.00091 -0.00196 -0.00105 3.12867 D29 3.13604 0.00000 -0.00128 0.00169 0.00041 3.13645 D30 0.00353 -0.00005 -0.00045 -0.00143 -0.00187 0.00165 D31 0.94980 -0.00001 -0.00066 0.00037 -0.00028 0.94952 D32 -3.06203 -0.00018 -0.00269 -0.00138 -0.00407 -3.06610 D33 -1.09199 0.00006 -0.00007 0.00021 0.00014 -1.09185 D34 -2.18421 -0.00001 -0.00021 0.00007 -0.00014 -2.18435 D35 0.08714 -0.00018 -0.00225 -0.00168 -0.00393 0.08321 D36 2.05719 0.00006 0.00037 -0.00009 0.00028 2.05747 D37 -0.00182 0.00003 -0.00050 0.00199 0.00149 -0.00033 D38 3.14026 -0.00002 0.00112 -0.00234 -0.00122 3.13904 D39 3.13111 0.00003 -0.00101 0.00234 0.00133 3.13244 D40 -0.00999 -0.00002 0.00061 -0.00199 -0.00138 -0.01137 D41 -0.91315 0.00001 -0.00045 -0.00021 -0.00066 -0.91381 D42 2.25746 -0.00004 -0.00109 -0.00015 -0.00125 2.25621 D43 3.10408 0.00016 0.00194 0.00124 0.00320 3.10727 D44 -0.00850 0.00011 0.00131 0.00130 0.00261 -0.00589 D45 1.09300 0.00003 0.00028 0.00085 0.00112 1.09412 D46 -2.01958 -0.00002 -0.00036 0.00091 0.00054 -2.01904 D47 1.11856 -0.00013 -0.00313 -0.00222 -0.00535 1.11321 D48 -0.91528 -0.00001 -0.00310 -0.00214 -0.00524 -0.92053 D49 -3.05842 -0.00002 -0.00310 -0.00157 -0.00466 -3.06308 D50 -0.07911 0.00006 0.00342 0.00242 0.00585 -0.07327 D51 1.85334 0.00024 0.00436 0.00324 0.00760 1.86094 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.008550 0.001800 NO RMS Displacement 0.001923 0.001200 NO Predicted change in Energy=-4.755407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883414 3.119531 -6.161840 2 6 0 -1.758635 2.438703 -6.870868 3 6 0 -0.431896 3.053135 -6.506392 4 6 0 -0.466372 4.538180 -6.519869 5 6 0 -1.796590 5.073486 -7.053606 6 6 0 -2.913081 4.459687 -6.248846 7 1 0 -3.623487 2.510122 -5.656266 8 1 0 -1.778503 1.338829 -6.770480 9 1 0 -1.841226 6.176455 -7.153222 10 1 0 -3.668907 5.101768 -5.820993 11 6 0 0.517350 5.341422 -6.115512 12 6 0 0.646322 2.317615 -6.222036 13 1 0 1.461212 4.982927 -5.727732 14 1 0 0.454353 6.420629 -6.143382 15 1 0 0.649627 1.237870 -6.213157 16 1 0 1.607550 2.742726 -5.970236 17 16 0 -1.977257 2.938105 -8.671589 18 8 0 -3.316745 2.519235 -9.059495 19 8 0 -1.893413 4.613754 -8.422067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493779 0.000000 3 C 2.476502 1.506853 0.000000 4 C 2.825392 2.490171 1.485506 0.000000 5 C 2.407150 2.641385 2.498729 1.530003 0.000000 6 C 1.343305 2.409156 2.863738 2.462925 1.506963 7 H 1.083833 2.226664 3.347212 3.850481 3.443972 8 H 2.182240 1.104624 2.195892 3.467037 3.745417 9 H 3.378428 3.749312 3.487080 2.230539 1.108358 10 H 2.159268 3.441409 3.891646 3.326002 2.241809 11 C 4.062528 3.765163 2.508010 1.332821 2.511201 12 C 3.620183 2.493885 1.335816 2.501540 3.775467 13 H 4.747259 4.259959 2.813230 2.130929 3.518440 14 H 4.694493 4.613273 3.501032 2.129105 2.776697 15 H 4.003206 2.770254 2.133276 3.497366 4.626260 16 H 4.510815 3.497824 2.131469 2.797660 4.265478 17 S 2.674485 1.881434 2.662602 3.077810 2.685211 18 O 2.990742 2.687803 3.889182 4.318619 3.585897 19 O 2.884689 2.674927 2.870779 2.379184 1.446863 6 7 8 9 10 6 C 0.000000 7 H 2.157923 0.000000 8 H 3.361417 2.453032 0.000000 9 H 2.216768 4.342733 4.853149 0.000000 10 H 1.080092 2.597272 4.316812 2.504038 0.000000 11 C 3.544445 5.037231 4.660545 2.708690 4.203442 12 C 4.154340 4.311429 2.671814 4.684619 5.151072 13 H 4.436189 5.654559 4.986234 3.789806 5.132343 14 H 3.898207 5.670813 5.586017 2.519738 4.341037 15 H 4.803568 4.493134 2.493314 5.610498 5.808032 16 H 4.843726 5.245611 3.751890 5.008394 5.781726 17 S 3.010093 3.461995 2.492268 3.579225 3.958410 18 O 3.439193 3.417037 2.999856 4.380216 4.157090 19 O 2.405483 3.881762 3.669616 2.013635 3.186868 11 12 13 14 15 11 C 0.000000 12 C 3.028431 0.000000 13 H 1.081558 2.830595 0.000000 14 H 1.081403 4.108255 1.803751 0.000000 15 H 4.106845 1.079786 3.862610 5.186905 0.000000 16 H 2.821855 1.080779 2.258035 3.858343 1.800339 17 S 4.304942 3.642593 4.966957 4.942927 3.979347 18 O 5.597505 4.878292 6.324500 6.160014 5.047340 19 O 3.414890 4.069723 4.318476 3.737540 4.768954 16 17 18 19 16 H 0.000000 17 S 4.492919 0.000000 18 O 5.817401 1.456074 0.000000 19 O 4.665722 1.696199 2.611360 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 0.542824 -0.132597 1.714867 2 6 0 0.334773 0.958275 0.715823 3 6 0 -1.070363 0.939752 0.171897 4 6 0 -1.527528 -0.427870 -0.184947 5 6 0 -0.402254 -1.456882 -0.059243 6 6 0 0.172271 -1.365368 1.330895 7 1 0 1.006625 0.112990 2.663165 8 1 0 0.655272 1.951517 1.077687 9 1 0 -0.675978 -2.479477 -0.387620 10 1 0 0.279065 -2.266114 1.917282 11 6 0 -2.761471 -0.759973 -0.563766 12 6 0 -1.797434 2.050385 0.022676 13 1 0 -3.572182 -0.049378 -0.650775 14 1 0 -3.054916 -1.769249 -0.818096 15 1 0 -1.448233 3.035816 0.292718 16 1 0 -2.801776 2.055373 -0.376516 17 16 0 1.369978 0.433022 -0.764803 18 8 0 2.733519 0.268308 -0.281297 19 8 0 0.609925 -1.062579 -1.014979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6666248 0.9801105 0.8637273 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 351.2496025300 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000182 0.000210 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340858236186E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9990 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 0.000016344 0.000027365 0.000001144 2 6 0.000096808 0.000030304 -0.000008504 3 6 -0.000165643 0.000098699 -0.000005780 4 6 -0.000036119 -0.000157775 0.000035960 5 6 0.000380058 0.000348102 -0.000269504 6 6 -0.000358913 -0.000179495 0.000258760 7 1 0.000079770 -0.000064574 0.000034980 8 1 -0.000073873 0.000026630 -0.000044804 9 1 -0.000021841 -0.000139568 0.000154562 10 1 0.000071302 0.000064182 -0.000085502 11 6 0.000042790 0.000071063 -0.000100392 12 6 0.000072745 -0.000060289 -0.000040622 13 1 -0.000005076 0.000007719 0.000040945 14 1 -0.000002927 0.000010915 0.000041900 15 1 -0.000007885 -0.000003009 0.000024646 16 1 -0.000013131 -0.000003308 0.000026459 17 16 0.000216229 -0.000098754 0.000177087 18 8 -0.000168334 -0.000045194 -0.000115106 19 8 -0.000122304 0.000066986 -0.000126229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380058 RMS 0.000127199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303187 RMS 0.000056953 Search for a local minimum. Step number 16 out of a maximum of 114 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= -7.07D-06 DEPred=-4.76D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 3.2658D+00 6.0192D-02 Trust test= 1.49D+00 RLast= 2.01D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01015 0.01231 0.01490 0.01972 0.02047 Eigenvalues --- 0.02280 0.02822 0.02835 0.02840 0.02853 Eigenvalues --- 0.03132 0.04007 0.04630 0.05902 0.07143 Eigenvalues --- 0.08271 0.08467 0.11228 0.12240 0.13437 Eigenvalues --- 0.13819 0.15989 0.15998 0.16000 0.16010 Eigenvalues --- 0.16031 0.16296 0.18578 0.20805 0.21772 Eigenvalues --- 0.24931 0.25171 0.28994 0.30810 0.32513 Eigenvalues --- 0.33186 0.34801 0.35006 0.35303 0.35770 Eigenvalues --- 0.36010 0.36019 0.36069 0.36121 0.37746 Eigenvalues --- 0.46871 0.48621 0.56512 0.59304 0.63749 Eigenvalues --- 1.10868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.01328074D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32072 -0.19591 -0.29928 0.18219 -0.00772 Iteration 1 RMS(Cart)= 0.00101194 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82283 -0.00001 0.00002 -0.00002 0.00001 2.82284 R2 2.53848 0.00001 0.00000 -0.00018 -0.00018 2.53830 R3 2.04815 0.00000 -0.00011 0.00006 -0.00005 2.04810 R4 2.84754 -0.00006 -0.00038 0.00001 -0.00037 2.84717 R5 2.08744 -0.00003 -0.00035 0.00011 -0.00024 2.08720 R6 3.55539 -0.00005 0.00007 -0.00039 -0.00032 3.55507 R7 2.80720 -0.00003 -0.00030 0.00002 -0.00029 2.80691 R8 2.52433 0.00008 0.00011 0.00006 0.00017 2.52450 R9 2.89129 -0.00002 0.00022 -0.00005 0.00017 2.89145 R10 2.51867 0.00007 -0.00003 0.00014 0.00011 2.51877 R11 2.84775 0.00030 0.00089 0.00034 0.00123 2.84898 R12 2.09449 -0.00015 -0.00017 -0.00027 -0.00044 2.09406 R13 2.73418 0.00012 -0.00020 -0.00059 -0.00078 2.73339 R14 2.04108 -0.00005 -0.00021 -0.00004 -0.00025 2.04082 R15 2.04385 0.00001 -0.00001 0.00003 0.00002 2.04387 R16 2.04355 0.00001 0.00002 0.00002 0.00004 2.04359 R17 2.04050 0.00000 0.00005 -0.00002 0.00003 2.04053 R18 2.04238 -0.00001 -0.00002 -0.00001 -0.00003 2.04234 R19 2.75158 0.00020 0.00008 0.00002 0.00010 2.75168 R20 3.20535 0.00010 0.00050 0.00095 0.00145 3.20680 A1 2.02706 0.00002 0.00021 -0.00008 0.00013 2.02719 A2 2.07065 -0.00010 -0.00051 -0.00020 -0.00071 2.06994 A3 2.18473 0.00007 0.00033 0.00029 0.00062 2.18535 A4 1.94155 -0.00001 -0.00001 -0.00029 -0.00029 1.94125 A5 1.97919 -0.00005 0.00006 -0.00032 -0.00026 1.97893 A6 1.81916 0.00007 -0.00024 0.00083 0.00059 1.81975 A7 1.98216 0.00004 0.00070 0.00005 0.00076 1.98292 A8 1.79833 0.00000 -0.00030 0.00002 -0.00027 1.79806 A9 1.92750 -0.00003 -0.00037 -0.00019 -0.00056 1.92694 A10 1.96601 0.00005 0.00038 -0.00023 0.00016 1.96616 A11 2.13845 -0.00006 -0.00039 0.00010 -0.00029 2.13815 A12 2.17865 0.00001 0.00001 0.00013 0.00014 2.17879 A13 1.95315 0.00000 0.00010 0.00003 0.00014 1.95329 A14 2.19271 0.00007 0.00020 0.00012 0.00031 2.19303 A15 2.13729 -0.00007 -0.00030 -0.00016 -0.00046 2.13684 A16 1.89162 -0.00005 -0.00026 -0.00021 -0.00047 1.89115 A17 1.99823 0.00002 -0.00048 0.00007 -0.00042 1.99782 A18 1.85142 0.00002 0.00053 0.00055 0.00109 1.85251 A19 2.00809 -0.00004 -0.00086 -0.00035 -0.00122 2.00687 A20 1.90296 0.00000 -0.00052 0.00020 -0.00032 1.90264 A21 1.80133 0.00005 0.00179 -0.00015 0.00164 1.80297 A22 2.00929 -0.00005 -0.00001 -0.00013 -0.00014 2.00916 A23 2.19306 0.00015 0.00038 0.00059 0.00097 2.19402 A24 2.08044 -0.00009 -0.00035 -0.00048 -0.00082 2.07962 A25 2.15691 0.00001 0.00004 0.00002 0.00006 2.15696 A26 2.15391 0.00001 0.00004 0.00005 0.00009 2.15399 A27 1.97237 -0.00002 -0.00007 -0.00006 -0.00014 1.97223 A28 2.15894 0.00000 -0.00004 -0.00001 -0.00005 2.15889 A29 2.15423 0.00000 0.00004 -0.00001 0.00003 2.15426 A30 1.97000 0.00000 -0.00001 0.00001 0.00000 1.97000 A31 1.86034 0.00006 0.00085 0.00007 0.00092 1.86126 A32 1.68674 0.00003 0.00039 -0.00004 0.00036 1.68709 A33 1.94857 -0.00002 0.00011 -0.00087 -0.00077 1.94780 A34 2.04467 -0.00006 -0.00028 -0.00035 -0.00062 2.04405 D1 0.88277 0.00002 -0.00050 0.00083 0.00033 0.88310 D2 -3.14075 0.00002 0.00054 0.00037 0.00091 -3.13985 D3 -1.04375 0.00000 -0.00003 0.00051 0.00047 -1.04328 D4 -2.29831 0.00004 0.00039 0.00108 0.00147 -2.29684 D5 -0.03865 0.00004 0.00143 0.00062 0.00204 -0.03660 D6 2.05836 0.00001 0.00086 0.00075 0.00161 2.05997 D7 -0.00130 -0.00001 0.00034 -0.00028 0.00006 -0.00124 D8 3.10975 -0.00001 0.00105 -0.00072 0.00033 3.11008 D9 -3.10049 -0.00002 -0.00059 -0.00053 -0.00113 -3.10162 D10 0.01056 -0.00002 0.00011 -0.00097 -0.00086 0.00970 D11 -0.78533 -0.00005 0.00017 -0.00085 -0.00067 -0.78601 D12 2.36922 -0.00006 -0.00038 -0.00078 -0.00115 2.36806 D13 -3.04343 -0.00001 -0.00052 -0.00019 -0.00071 -3.04414 D14 0.11112 -0.00001 -0.00107 -0.00012 -0.00119 0.10993 D15 1.15450 0.00002 -0.00025 -0.00001 -0.00025 1.15425 D16 -1.97413 0.00001 -0.00080 0.00006 -0.00073 -1.97487 D17 -0.99567 0.00001 -0.00112 0.00004 -0.00108 -0.99675 D18 1.01096 0.00002 -0.00063 -0.00090 -0.00153 1.00944 D19 -3.02473 0.00000 -0.00090 0.00003 -0.00087 -3.02560 D20 -1.01810 0.00001 -0.00041 -0.00091 -0.00132 -1.01942 D21 1.13577 -0.00003 -0.00138 0.00005 -0.00133 1.13444 D22 -3.14078 -0.00002 -0.00089 -0.00089 -0.00178 3.14062 D23 -0.11244 -0.00002 0.00001 0.00038 0.00039 -0.11205 D24 3.02113 -0.00002 -0.00037 0.00005 -0.00032 3.02081 D25 3.01584 -0.00001 0.00057 0.00030 0.00088 3.01672 D26 -0.13377 -0.00001 0.00019 -0.00002 0.00017 -0.13360 D27 -0.01971 -0.00002 0.00040 -0.00084 -0.00044 -0.02015 D28 3.12867 0.00003 0.00012 0.00087 0.00099 3.12967 D29 3.13645 -0.00003 -0.00023 -0.00075 -0.00098 3.13547 D30 0.00165 0.00002 -0.00050 0.00095 0.00045 0.00210 D31 0.94952 0.00000 -0.00030 0.00007 -0.00022 0.94930 D32 -3.06610 -0.00007 -0.00210 -0.00053 -0.00263 -3.06873 D33 -1.09185 0.00001 0.00016 -0.00034 -0.00018 -1.09203 D34 -2.18435 0.00001 0.00007 0.00039 0.00046 -2.18390 D35 0.08321 -0.00007 -0.00173 -0.00022 -0.00195 0.08126 D36 2.05747 0.00002 0.00052 -0.00002 0.00050 2.05797 D37 -0.00033 -0.00003 0.00029 -0.00105 -0.00076 -0.00109 D38 3.13904 0.00004 0.00023 0.00121 0.00144 3.14047 D39 3.13244 -0.00004 -0.00012 -0.00141 -0.00154 3.13091 D40 -0.01137 0.00003 -0.00019 0.00085 0.00066 -0.01071 D41 -0.91381 0.00000 0.00011 -0.00013 -0.00002 -0.91383 D42 2.25621 -0.00001 -0.00055 0.00025 -0.00030 2.25591 D43 3.10727 0.00005 0.00171 0.00025 0.00196 3.10923 D44 -0.00589 0.00004 0.00105 0.00063 0.00168 -0.00422 D45 1.09412 0.00000 0.00033 0.00051 0.00084 1.09496 D46 -2.01904 -0.00001 -0.00034 0.00090 0.00056 -2.01848 D47 1.11321 -0.00005 -0.00134 -0.00096 -0.00230 1.11091 D48 -0.92053 0.00000 -0.00107 -0.00110 -0.00217 -0.92269 D49 -3.06308 0.00001 -0.00081 -0.00071 -0.00150 -3.06458 D50 -0.07327 0.00003 0.00120 0.00127 0.00248 -0.07079 D51 1.86094 0.00011 0.00236 0.00109 0.00345 1.86439 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.003750 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-1.403765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882973 3.119525 -6.161521 2 6 0 -1.758571 2.438720 -6.871174 3 6 0 -0.431990 3.053146 -6.506928 4 6 0 -0.466173 4.538039 -6.520885 5 6 0 -1.796484 5.073658 -7.054329 6 6 0 -2.912908 4.459585 -6.248470 7 1 0 -3.621739 2.509516 -5.654811 8 1 0 -1.779071 1.338937 -6.771333 9 1 0 -1.841278 6.176600 -7.151581 10 1 0 -3.667841 5.102309 -5.820344 11 6 0 0.517370 5.341589 -6.116512 12 6 0 0.645912 2.317299 -6.221786 13 1 0 1.460897 4.983409 -5.727598 14 1 0 0.453867 6.420805 -6.143641 15 1 0 0.648590 1.237547 -6.211767 16 1 0 1.607043 2.742125 -5.969206 17 16 0 -1.976859 2.938069 -8.671773 18 8 0 -3.315716 2.518669 -9.061480 19 8 0 -1.895190 4.614630 -8.422453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493782 0.000000 3 C 2.476092 1.506656 0.000000 4 C 2.825288 2.490008 1.485353 0.000000 5 C 2.407530 2.641568 2.498792 1.530091 0.000000 6 C 1.343212 2.409180 2.863534 2.463103 1.507613 7 H 1.083808 2.226195 3.346063 3.850012 3.444566 8 H 2.181963 1.104496 2.196144 3.467086 3.745468 9 H 3.378025 3.749295 3.486780 2.230151 1.108127 10 H 2.159595 3.441549 3.891169 3.325633 2.241766 11 C 4.062256 3.765112 2.508123 1.332878 2.511017 12 C 3.619424 2.493589 1.335908 2.501576 3.775704 13 H 4.746742 4.260068 2.813591 2.131022 3.518365 14 H 4.693962 4.613154 3.501122 2.129224 2.776372 15 H 4.002038 2.769848 2.133348 3.497357 4.626451 16 H 4.509952 3.497565 2.131557 2.797835 4.265857 17 S 2.674945 1.881264 2.662032 3.077076 2.685033 18 O 2.993001 2.688593 3.889380 4.318840 3.586737 19 O 2.884938 2.675765 2.872008 2.379899 1.446448 6 7 8 9 10 6 C 0.000000 7 H 2.158157 0.000000 8 H 3.361163 2.451999 0.000000 9 H 2.216335 4.342565 4.852983 0.000000 10 H 1.079958 2.598481 4.316804 2.502524 0.000000 11 C 3.544312 5.036469 4.660864 2.707735 4.202494 12 C 4.153950 4.309438 2.672029 4.684532 5.150330 13 H 4.435749 5.653197 4.986878 3.788904 5.130954 14 H 3.897762 5.669895 5.586179 2.518585 4.339520 15 H 4.802827 4.490414 2.493378 5.610431 5.806993 16 H 4.843306 5.243387 3.752082 5.008447 5.780746 17 S 3.010581 3.462852 2.491589 3.580147 3.959040 18 O 3.441284 3.420399 2.999636 4.382025 4.159825 19 O 2.405409 3.882309 3.670129 2.014392 3.186078 11 12 13 14 15 11 C 0.000000 12 C 3.028850 0.000000 13 H 1.081569 2.831353 0.000000 14 H 1.081423 4.108741 1.803694 0.000000 15 H 4.107244 1.079802 3.863385 5.187362 0.000000 16 H 2.822463 1.080762 2.259001 3.859136 1.800340 17 S 4.304352 3.642351 4.966865 4.942604 3.979496 18 O 5.597701 4.878413 6.325009 6.160374 5.047560 19 O 3.415593 4.071593 4.319903 3.738091 4.771021 16 17 18 19 16 H 0.000000 17 S 4.492952 0.000000 18 O 5.817701 1.456126 0.000000 19 O 4.668012 1.696965 2.611379 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 0.541409 -0.131695 1.715507 2 6 0 0.334604 0.958560 0.715528 3 6 0 -1.070063 0.939983 0.170937 4 6 0 -1.527234 -0.427463 -0.185936 5 6 0 -0.402408 -1.456952 -0.059063 6 6 0 0.170978 -1.364605 1.332194 7 1 0 1.003438 0.115339 2.664267 8 1 0 0.655901 1.951581 1.076901 9 1 0 -0.677428 -2.479720 -0.385033 10 1 0 0.276325 -2.265309 1.918662 11 6 0 -2.761063 -0.759871 -0.565063 12 6 0 -1.796971 2.050840 0.021768 13 1 0 -3.572111 -0.049601 -0.651722 14 1 0 -3.054648 -1.769439 -0.818154 15 1 0 -1.447879 3.036073 0.292734 16 1 0 -2.801432 2.056036 -0.377076 17 16 0 1.370008 0.432577 -0.764483 18 8 0 2.734061 0.268602 -0.282016 19 8 0 0.611214 -1.064725 -1.013495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6660641 0.9800975 0.8636626 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 351.2355577766 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000266 0.000184 0.000059 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340875453199E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9990 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 -0.000001553 0.000001240 0.000052146 2 6 -0.000040066 0.000099006 -0.000138381 3 6 0.000066633 -0.000031632 0.000045943 4 6 -0.000027573 -0.000020775 -0.000008929 5 6 0.000136901 0.000111310 0.000060769 6 6 -0.000105484 -0.000064718 0.000093473 7 1 0.000016132 -0.000020406 0.000025452 8 1 -0.000022821 -0.000046515 -0.000004625 9 1 -0.000013554 -0.000057521 0.000003106 10 1 0.000009484 0.000035204 -0.000049980 11 6 -0.000026859 0.000008057 0.000030461 12 6 -0.000007218 0.000001842 0.000034200 13 1 0.000008448 0.000000066 -0.000018860 14 1 0.000010166 -0.000003211 -0.000018199 15 1 -0.000000064 0.000007087 -0.000012588 16 1 -0.000002149 0.000002423 -0.000011270 17 16 0.000151448 0.000058966 0.000094577 18 8 -0.000092643 -0.000026781 -0.000036404 19 8 -0.000059228 -0.000053643 -0.000140891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151448 RMS 0.000057540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111135 RMS 0.000025356 Search for a local minimum. Step number 17 out of a maximum of 114 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= -1.72D-06 DEPred=-1.40D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 3.2658D+00 3.0422D-02 Trust test= 1.23D+00 RLast= 1.01D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00886 0.01234 0.01517 0.01865 0.02013 Eigenvalues --- 0.02312 0.02751 0.02835 0.02840 0.02841 Eigenvalues --- 0.03431 0.03793 0.04891 0.06053 0.07206 Eigenvalues --- 0.08139 0.08541 0.11237 0.12104 0.13198 Eigenvalues --- 0.14082 0.15336 0.15995 0.16000 0.16002 Eigenvalues --- 0.16014 0.16093 0.18644 0.20818 0.21809 Eigenvalues --- 0.24811 0.25087 0.28294 0.30289 0.32263 Eigenvalues --- 0.33055 0.34893 0.34961 0.35555 0.35744 Eigenvalues --- 0.36005 0.36020 0.36074 0.36113 0.38176 Eigenvalues --- 0.45686 0.48706 0.56526 0.59850 0.63015 Eigenvalues --- 1.09965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.47907775D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12050 0.01971 -0.28403 0.16992 -0.02610 Iteration 1 RMS(Cart)= 0.00054252 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82284 0.00003 0.00007 -0.00002 0.00005 2.82288 R2 2.53830 0.00000 -0.00007 0.00003 -0.00004 2.53827 R3 2.04810 0.00001 -0.00001 0.00003 0.00001 2.04811 R4 2.84717 0.00004 -0.00005 0.00004 -0.00001 2.84715 R5 2.08720 0.00005 0.00000 0.00008 0.00008 2.08728 R6 3.55507 -0.00003 -0.00036 0.00011 -0.00024 3.55483 R7 2.80691 0.00000 -0.00009 0.00002 -0.00007 2.80684 R8 2.52450 -0.00001 0.00006 -0.00006 0.00000 2.52450 R9 2.89145 -0.00002 0.00001 -0.00003 -0.00002 2.89144 R10 2.51877 -0.00001 0.00003 -0.00002 0.00001 2.51878 R11 2.84898 0.00009 0.00031 0.00009 0.00040 2.84938 R12 2.09406 -0.00006 -0.00020 -0.00006 -0.00026 2.09380 R13 2.73339 0.00011 -0.00008 0.00023 0.00015 2.73355 R14 2.04082 -0.00001 -0.00006 -0.00001 -0.00007 2.04075 R15 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R16 2.04359 0.00000 0.00001 -0.00001 0.00000 2.04359 R17 2.04053 -0.00001 0.00000 -0.00002 -0.00001 2.04052 R18 2.04234 0.00000 0.00000 -0.00001 -0.00001 2.04233 R19 2.75168 0.00010 0.00014 0.00000 0.00014 2.75182 R20 3.20680 -0.00005 0.00027 -0.00014 0.00012 3.20692 A1 2.02719 -0.00001 -0.00003 -0.00002 -0.00005 2.02714 A2 2.06994 -0.00001 -0.00023 0.00002 -0.00022 2.06972 A3 2.18535 0.00002 0.00028 0.00000 0.00028 2.18562 A4 1.94125 0.00000 -0.00022 0.00004 -0.00018 1.94107 A5 1.97893 -0.00002 -0.00015 -0.00003 -0.00018 1.97876 A6 1.81975 0.00004 0.00021 0.00020 0.00041 1.82016 A7 1.98292 0.00000 0.00010 0.00006 0.00016 1.98308 A8 1.79806 0.00000 0.00019 -0.00015 0.00004 1.79810 A9 1.92694 -0.00001 -0.00008 -0.00013 -0.00021 1.92673 A10 1.96616 -0.00002 0.00001 -0.00012 -0.00011 1.96606 A11 2.13815 0.00002 -0.00006 0.00010 0.00004 2.13819 A12 2.17879 0.00000 0.00005 0.00001 0.00007 2.17886 A13 1.95329 0.00001 0.00000 0.00014 0.00014 1.95343 A14 2.19303 0.00000 0.00011 -0.00006 0.00005 2.19308 A15 2.13684 -0.00002 -0.00011 -0.00008 -0.00019 2.13665 A16 1.89115 0.00000 -0.00024 0.00026 0.00001 1.89116 A17 1.99782 0.00001 0.00002 0.00008 0.00010 1.99792 A18 1.85251 0.00000 0.00022 -0.00007 0.00015 1.85266 A19 2.00687 -0.00001 -0.00032 0.00001 -0.00031 2.00656 A20 1.90264 0.00001 0.00008 -0.00021 -0.00013 1.90251 A21 1.80297 -0.00001 0.00032 -0.00011 0.00020 1.80318 A22 2.00916 -0.00002 -0.00003 -0.00002 -0.00005 2.00911 A23 2.19402 0.00006 0.00036 0.00017 0.00053 2.19456 A24 2.07962 -0.00004 -0.00033 -0.00017 -0.00049 2.07912 A25 2.15696 0.00000 0.00001 -0.00001 0.00000 2.15696 A26 2.15399 0.00000 0.00003 0.00001 0.00003 2.15403 A27 1.97223 0.00000 -0.00004 0.00000 -0.00004 1.97219 A28 2.15889 0.00000 0.00001 -0.00003 -0.00002 2.15887 A29 2.15426 0.00000 0.00000 -0.00002 -0.00002 2.15425 A30 1.97000 0.00001 0.00000 0.00004 0.00004 1.97004 A31 1.86126 0.00000 0.00017 -0.00002 0.00015 1.86141 A32 1.68709 0.00003 0.00007 0.00009 0.00016 1.68726 A33 1.94780 -0.00002 -0.00038 0.00020 -0.00018 1.94762 A34 2.04405 -0.00003 -0.00016 -0.00008 -0.00023 2.04382 D1 0.88310 0.00003 0.00040 0.00021 0.00060 0.88371 D2 -3.13985 0.00001 0.00021 0.00030 0.00052 -3.13933 D3 -1.04328 0.00002 0.00017 0.00026 0.00043 -1.04285 D4 -2.29684 0.00002 0.00065 0.00025 0.00090 -2.29594 D5 -0.03660 0.00000 0.00047 0.00035 0.00081 -0.03579 D6 2.05997 0.00001 0.00042 0.00030 0.00072 2.06069 D7 -0.00124 -0.00002 -0.00020 -0.00018 -0.00038 -0.00162 D8 3.11008 -0.00003 -0.00008 -0.00049 -0.00058 3.10950 D9 -3.10162 0.00000 -0.00046 -0.00023 -0.00069 -3.10230 D10 0.00970 -0.00001 -0.00034 -0.00054 -0.00088 0.00882 D11 -0.78601 -0.00004 -0.00028 -0.00045 -0.00073 -0.78674 D12 2.36806 -0.00003 -0.00026 -0.00040 -0.00066 2.36740 D13 -3.04414 -0.00001 0.00003 -0.00050 -0.00047 -3.04461 D14 0.10993 0.00000 0.00005 -0.00045 -0.00040 0.10954 D15 1.15425 0.00001 -0.00004 -0.00027 -0.00032 1.15393 D16 -1.97487 0.00002 -0.00002 -0.00023 -0.00025 -1.97511 D17 -0.99675 0.00001 0.00031 -0.00072 -0.00041 -0.99716 D18 1.00944 0.00000 -0.00003 -0.00048 -0.00050 1.00893 D19 -3.02560 -0.00001 0.00040 -0.00078 -0.00038 -3.02599 D20 -1.01942 -0.00002 0.00007 -0.00054 -0.00047 -1.01989 D21 1.13444 0.00000 0.00021 -0.00070 -0.00049 1.13395 D22 3.14062 -0.00001 -0.00012 -0.00046 -0.00058 3.14004 D23 -0.11205 0.00001 -0.00004 0.00063 0.00059 -0.11147 D24 3.02081 0.00001 -0.00004 0.00082 0.00078 3.02159 D25 3.01672 0.00000 -0.00006 0.00058 0.00052 3.01723 D26 -0.13360 0.00001 -0.00006 0.00077 0.00071 -0.13290 D27 -0.02015 0.00001 0.00019 0.00003 0.00022 -0.01994 D28 3.12967 -0.00001 -0.00020 0.00000 -0.00020 3.12947 D29 3.13547 0.00002 0.00021 0.00009 0.00030 3.13577 D30 0.00210 0.00000 -0.00017 0.00005 -0.00012 0.00199 D31 0.94930 0.00001 0.00019 -0.00060 -0.00041 0.94889 D32 -3.06873 0.00000 -0.00044 -0.00030 -0.00074 -3.06947 D33 -1.09203 0.00000 0.00010 -0.00044 -0.00034 -1.09237 D34 -2.18390 0.00000 0.00019 -0.00078 -0.00059 -2.18449 D35 0.08126 -0.00001 -0.00044 -0.00048 -0.00092 0.08034 D36 2.05797 -0.00001 0.00009 -0.00062 -0.00053 2.05744 D37 -0.00109 0.00001 0.00027 0.00003 0.00030 -0.00079 D38 3.14047 -0.00002 -0.00026 -0.00029 -0.00055 3.13992 D39 3.13091 0.00002 0.00027 0.00024 0.00051 3.13142 D40 -0.01071 -0.00001 -0.00026 -0.00008 -0.00034 -0.01105 D41 -0.91383 0.00000 -0.00006 0.00038 0.00032 -0.91352 D42 2.25591 0.00001 -0.00018 0.00067 0.00048 2.25639 D43 3.10923 -0.00001 0.00038 0.00004 0.00042 3.10965 D44 -0.00422 0.00000 0.00026 0.00032 0.00058 -0.00363 D45 1.09496 0.00000 0.00011 0.00032 0.00044 1.09540 D46 -2.01848 0.00001 -0.00001 0.00061 0.00060 -2.01788 D47 1.11091 -0.00001 -0.00013 -0.00053 -0.00066 1.11025 D48 -0.92269 -0.00001 0.00000 -0.00069 -0.00069 -0.92338 D49 -3.06458 0.00000 0.00015 -0.00053 -0.00037 -3.06496 D50 -0.07079 0.00002 0.00003 0.00075 0.00078 -0.07001 D51 1.86439 0.00003 0.00015 0.00082 0.00098 1.86537 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001944 0.001800 NO RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-2.422532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882941 3.119352 -6.161342 2 6 0 -1.758602 2.438826 -6.871414 3 6 0 -0.432089 3.053109 -6.506705 4 6 0 -0.466232 4.537966 -6.520835 5 6 0 -1.796558 5.073754 -7.054045 6 6 0 -2.913113 4.459394 -6.248191 7 1 0 -3.621167 2.508960 -5.654292 8 1 0 -1.779310 1.338966 -6.771991 9 1 0 -1.841559 6.176605 -7.150695 10 1 0 -3.667988 5.102376 -5.820447 11 6 0 0.517459 5.341592 -6.116963 12 6 0 0.645659 2.317193 -6.221154 13 1 0 1.461252 4.983484 -5.728618 14 1 0 0.454153 6.420804 -6.144669 15 1 0 0.648287 1.237446 -6.211297 16 1 0 1.606761 2.741971 -5.968417 17 16 0 -1.976452 2.938476 -8.671847 18 8 0 -3.315077 2.518785 -9.062306 19 8 0 -1.895595 4.615118 -8.422362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493806 0.000000 3 C 2.475952 1.506649 0.000000 4 C 2.825276 2.489882 1.485317 0.000000 5 C 2.407662 2.641522 2.498872 1.530082 0.000000 6 C 1.343193 2.409149 2.863555 2.463278 1.507825 7 H 1.083814 2.226084 3.345582 3.849854 3.444804 8 H 2.181895 1.104539 2.196284 3.467110 3.745463 9 H 3.377884 3.749116 3.486769 2.230109 1.107992 10 H 2.159836 3.441625 3.891206 3.325710 2.241614 11 C 4.062394 3.765063 2.508126 1.332882 2.510883 12 C 3.619124 2.493612 1.335910 2.501588 3.775813 13 H 4.747026 4.260132 2.813629 2.131030 3.518271 14 H 4.694259 4.613089 3.501123 2.129246 2.776186 15 H 4.001704 2.769870 2.133334 3.497342 4.626527 16 H 4.509663 3.497566 2.131542 2.797868 4.265956 17 S 2.675271 1.881134 2.661961 3.076684 2.684969 18 O 2.993830 2.688683 3.889501 4.318806 3.587044 19 O 2.885200 2.675902 2.872536 2.380092 1.446530 6 7 8 9 10 6 C 0.000000 7 H 2.158297 0.000000 8 H 3.361093 2.451647 0.000000 9 H 2.216203 4.342562 4.852839 0.000000 10 H 1.079920 2.599154 4.316919 2.501874 0.000000 11 C 3.544619 5.036476 4.661033 2.707548 4.202751 12 C 4.153868 4.308585 2.672232 4.684588 5.150278 13 H 4.436181 5.653298 4.987222 3.788721 5.131440 14 H 3.898247 5.670205 5.586319 2.518336 4.339980 15 H 4.802695 4.489458 2.493574 5.610445 5.806951 16 H 4.843251 5.242537 3.752283 5.008533 5.780691 17 S 3.010753 3.463409 2.491335 3.580165 3.959070 18 O 3.441915 3.421746 2.999349 4.382369 4.160425 19 O 2.405538 3.882744 3.670206 2.014522 3.185712 11 12 13 14 15 11 C 0.000000 12 C 3.028908 0.000000 13 H 1.081572 2.831412 0.000000 14 H 1.081422 4.108789 1.803673 0.000000 15 H 4.107314 1.079795 3.863508 5.187420 0.000000 16 H 2.822530 1.080754 2.258995 3.859194 1.800350 17 S 4.303718 3.642438 4.966132 4.941768 3.979581 18 O 5.597465 4.878547 6.324677 6.159988 5.047607 19 O 3.415474 4.072315 4.319766 3.737607 4.771668 16 17 18 19 16 H 0.000000 17 S 4.492946 0.000000 18 O 5.817770 1.456199 0.000000 19 O 4.668728 1.697029 2.611334 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 0.541106 -0.130976 1.715875 2 6 0 0.334588 0.958729 0.715201 3 6 0 -1.070148 0.939997 0.170813 4 6 0 -1.527065 -0.427525 -0.185944 5 6 0 -0.402360 -1.457055 -0.058448 6 6 0 0.170967 -1.364097 1.333022 7 1 0 1.002472 0.116905 2.664743 8 1 0 0.656163 1.951857 1.076161 9 1 0 -0.677400 -2.479937 -0.383582 10 1 0 0.276373 -2.264849 1.919335 11 6 0 -2.760647 -0.760133 -0.565712 12 6 0 -1.797216 2.050753 0.021660 13 1 0 -3.571631 -0.049901 -0.653320 14 1 0 -3.053918 -1.769699 -0.819170 15 1 0 -1.448123 3.036060 0.292328 16 1 0 -2.801660 2.055797 -0.377210 17 16 0 1.369776 0.432352 -0.764657 18 8 0 2.734113 0.268978 -0.282568 19 8 0 0.611632 -1.065483 -1.012879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6657572 0.9800932 0.8637026 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 351.2307393963 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 0.000031 -0.000041 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340878754516E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9990 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 -0.000007981 0.000010463 0.000041445 2 6 -0.000044396 0.000068555 -0.000103160 3 6 0.000069091 -0.000047871 0.000036522 4 6 -0.000030695 0.000019294 -0.000014447 5 6 0.000029146 -0.000020903 0.000072070 6 6 -0.000009148 -0.000022283 0.000015261 7 1 -0.000001514 0.000002415 0.000012436 8 1 -0.000005190 -0.000034251 0.000002040 9 1 -0.000002087 -0.000004472 -0.000022662 10 1 -0.000007958 0.000007437 -0.000016527 11 6 0.000008453 0.000000120 -0.000017259 12 6 -0.000007837 0.000009544 0.000004994 13 1 -0.000000386 -0.000001193 0.000002064 14 1 -0.000001095 -0.000002150 0.000001848 15 1 -0.000001694 0.000003315 -0.000001222 16 1 -0.000000657 0.000002094 0.000001396 17 16 0.000082490 0.000057934 0.000046516 18 8 -0.000035176 -0.000009227 -0.000006822 19 8 -0.000033363 -0.000038823 -0.000054492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103160 RMS 0.000032059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053654 RMS 0.000013130 Search for a local minimum. Step number 18 out of a maximum of 114 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= -3.30D-07 DEPred=-2.42D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.26D-03 DXMaxT set to 1.94D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00681 0.01258 0.01514 0.01759 0.02013 Eigenvalues --- 0.02331 0.02640 0.02835 0.02840 0.02843 Eigenvalues --- 0.03703 0.03968 0.05013 0.06137 0.06866 Eigenvalues --- 0.08075 0.08446 0.11230 0.12196 0.13134 Eigenvalues --- 0.14061 0.15359 0.15994 0.16000 0.16001 Eigenvalues --- 0.16015 0.16174 0.18686 0.20794 0.21846 Eigenvalues --- 0.24872 0.25255 0.26742 0.30521 0.32279 Eigenvalues --- 0.33168 0.34891 0.34968 0.35475 0.35853 Eigenvalues --- 0.36002 0.36029 0.36062 0.36188 0.38562 Eigenvalues --- 0.45080 0.49526 0.56513 0.59005 0.63242 Eigenvalues --- 1.09803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.74743298D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.03244 -1.00451 -0.22067 0.29326 -0.10052 Iteration 1 RMS(Cart)= 0.00077392 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82288 0.00003 0.00000 0.00004 0.00004 2.82292 R2 2.53827 -0.00002 0.00001 -0.00006 -0.00006 2.53821 R3 2.04811 0.00001 0.00004 -0.00002 0.00002 2.04813 R4 2.84715 0.00004 0.00006 0.00001 0.00007 2.84723 R5 2.08728 0.00003 0.00013 0.00002 0.00015 2.08743 R6 3.55483 -0.00003 -0.00007 -0.00015 -0.00022 3.55461 R7 2.80684 0.00001 0.00002 0.00004 0.00006 2.80690 R8 2.52450 -0.00002 -0.00005 0.00003 -0.00002 2.52448 R9 2.89144 -0.00002 -0.00006 -0.00001 -0.00007 2.89136 R10 2.51878 0.00000 0.00001 0.00001 0.00002 2.51880 R11 2.84938 0.00001 0.00014 0.00000 0.00014 2.84951 R12 2.09380 0.00000 -0.00015 0.00007 -0.00008 2.09372 R13 2.73355 0.00003 0.00026 -0.00012 0.00014 2.73368 R14 2.04075 0.00000 -0.00001 0.00000 -0.00002 2.04074 R15 2.04388 0.00000 0.00000 0.00000 0.00001 2.04388 R16 2.04359 0.00000 -0.00001 0.00000 -0.00001 2.04358 R17 2.04052 0.00000 -0.00002 0.00001 -0.00001 2.04051 R18 2.04233 0.00000 -0.00001 0.00001 0.00000 2.04233 R19 2.75182 0.00004 0.00005 0.00003 0.00008 2.75190 R20 3.20692 -0.00005 -0.00006 -0.00004 -0.00010 3.20682 A1 2.02714 -0.00001 -0.00006 -0.00003 -0.00009 2.02705 A2 2.06972 0.00001 -0.00004 0.00005 0.00001 2.06974 A3 2.18562 0.00000 0.00010 -0.00002 0.00008 2.18570 A4 1.94107 0.00000 -0.00005 -0.00011 -0.00016 1.94091 A5 1.97876 -0.00001 -0.00012 -0.00003 -0.00016 1.97860 A6 1.82016 0.00002 0.00036 0.00011 0.00047 1.82063 A7 1.98308 -0.00001 0.00003 -0.00001 0.00001 1.98309 A8 1.79810 0.00000 -0.00005 0.00011 0.00005 1.79815 A9 1.92673 0.00000 -0.00013 -0.00003 -0.00016 1.92657 A10 1.96606 -0.00003 -0.00017 -0.00007 -0.00024 1.96582 A11 2.13819 0.00002 0.00013 0.00003 0.00016 2.13836 A12 2.17886 0.00000 0.00004 0.00003 0.00008 2.17894 A13 1.95343 0.00001 0.00014 0.00002 0.00016 1.95358 A14 2.19308 -0.00001 -0.00003 -0.00003 -0.00006 2.19302 A15 2.13665 0.00000 -0.00011 0.00001 -0.00010 2.13655 A16 1.89116 0.00001 0.00022 0.00001 0.00023 1.89138 A17 1.99792 0.00000 0.00016 -0.00008 0.00008 1.99800 A18 1.85266 0.00000 -0.00005 0.00006 0.00001 1.85267 A19 2.00656 0.00000 -0.00005 -0.00001 -0.00006 2.00650 A20 1.90251 0.00001 -0.00013 0.00004 -0.00010 1.90241 A21 1.80318 -0.00001 -0.00019 -0.00001 -0.00020 1.80298 A22 2.00911 0.00000 -0.00003 -0.00002 -0.00005 2.00906 A23 2.19456 0.00001 0.00033 -0.00004 0.00029 2.19484 A24 2.07912 -0.00001 -0.00031 0.00006 -0.00025 2.07888 A25 2.15696 0.00000 -0.00001 0.00000 -0.00001 2.15696 A26 2.15403 0.00000 0.00002 0.00000 0.00001 2.15404 A27 1.97219 0.00000 -0.00001 0.00000 -0.00001 1.97218 A28 2.15887 0.00000 -0.00002 0.00000 -0.00002 2.15885 A29 2.15425 0.00000 -0.00002 0.00001 -0.00001 2.15423 A30 1.97004 0.00000 0.00004 -0.00001 0.00004 1.97008 A31 1.86141 -0.00001 -0.00003 -0.00005 -0.00008 1.86133 A32 1.68726 0.00001 0.00009 0.00004 0.00013 1.68739 A33 1.94762 -0.00001 0.00001 -0.00013 -0.00011 1.94750 A34 2.04382 -0.00001 -0.00014 -0.00005 -0.00019 2.04362 D1 0.88371 0.00002 0.00047 0.00017 0.00065 0.88435 D2 -3.13933 0.00001 0.00036 0.00003 0.00038 -3.13894 D3 -1.04285 0.00001 0.00037 0.00004 0.00041 -1.04244 D4 -2.29594 0.00001 0.00054 0.00024 0.00078 -2.29516 D5 -0.03579 0.00000 0.00042 0.00009 0.00052 -0.03527 D6 2.06069 0.00000 0.00043 0.00011 0.00054 2.06123 D7 -0.00162 -0.00001 -0.00034 0.00007 -0.00027 -0.00189 D8 3.10950 -0.00002 -0.00072 0.00006 -0.00066 3.10884 D9 -3.10230 0.00000 -0.00041 0.00000 -0.00041 -3.10271 D10 0.00882 -0.00001 -0.00079 -0.00001 -0.00080 0.00802 D11 -0.78674 -0.00002 -0.00066 -0.00043 -0.00109 -0.78783 D12 2.36740 -0.00001 -0.00056 -0.00052 -0.00108 2.36632 D13 -3.04461 -0.00001 -0.00046 -0.00028 -0.00074 -3.04534 D14 0.10954 0.00000 -0.00036 -0.00036 -0.00072 0.10881 D15 1.15393 0.00000 -0.00029 -0.00030 -0.00059 1.15335 D16 -1.97511 0.00001 -0.00019 -0.00038 -0.00057 -1.97569 D17 -0.99716 0.00000 -0.00051 -0.00006 -0.00057 -0.99773 D18 1.00893 -0.00001 -0.00047 -0.00020 -0.00067 1.00827 D19 -3.02599 -0.00001 -0.00058 -0.00002 -0.00060 -3.02658 D20 -1.01989 -0.00002 -0.00053 -0.00016 -0.00069 -1.02059 D21 1.13395 0.00000 -0.00051 -0.00005 -0.00056 1.13339 D22 3.14004 -0.00001 -0.00047 -0.00019 -0.00066 3.13938 D23 -0.11147 0.00001 0.00069 0.00044 0.00113 -0.11034 D24 3.02159 0.00001 0.00085 0.00050 0.00135 3.02294 D25 3.01723 0.00001 0.00059 0.00052 0.00111 3.01835 D26 -0.13290 0.00001 0.00075 0.00059 0.00134 -0.13156 D27 -0.01994 0.00000 -0.00008 0.00018 0.00010 -0.01984 D28 3.12947 0.00000 0.00011 -0.00006 0.00004 3.12951 D29 3.13577 0.00000 0.00002 0.00009 0.00011 3.13588 D30 0.00199 0.00000 0.00022 -0.00015 0.00006 0.00205 D31 0.94889 0.00000 -0.00056 -0.00019 -0.00075 0.94814 D32 -3.06947 0.00001 -0.00031 -0.00026 -0.00057 -3.07004 D33 -1.09237 -0.00001 -0.00048 -0.00028 -0.00076 -1.09313 D34 -2.18449 0.00000 -0.00071 -0.00026 -0.00097 -2.18546 D35 0.08034 0.00001 -0.00046 -0.00032 -0.00078 0.07956 D36 2.05744 -0.00001 -0.00063 -0.00034 -0.00097 2.05647 D37 -0.00079 0.00000 -0.00010 -0.00007 -0.00017 -0.00096 D38 3.13992 0.00000 -0.00015 0.00009 -0.00006 3.13986 D39 3.13142 0.00000 0.00008 0.00000 0.00008 3.13150 D40 -0.01105 0.00000 0.00002 0.00016 0.00018 -0.01087 D41 -0.91352 -0.00001 0.00040 -0.00009 0.00031 -0.91321 D42 2.25639 0.00000 0.00074 -0.00008 0.00066 2.25705 D43 3.10965 -0.00001 0.00002 0.00002 0.00004 3.10969 D44 -0.00363 -0.00001 0.00037 0.00002 0.00039 -0.00324 D45 1.09540 0.00000 0.00038 0.00001 0.00039 1.09579 D46 -2.01788 0.00001 0.00073 0.00002 0.00074 -2.01714 D47 1.11025 0.00000 -0.00049 -0.00019 -0.00068 1.10958 D48 -0.92338 -0.00001 -0.00065 -0.00025 -0.00090 -0.92428 D49 -3.06496 0.00000 -0.00042 -0.00025 -0.00067 -3.06563 D50 -0.07001 0.00001 0.00072 0.00029 0.00100 -0.06901 D51 1.86537 0.00000 0.00073 0.00021 0.00094 1.86631 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003012 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-9.572301D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882926 3.119067 -6.161224 2 6 0 -1.758635 2.438995 -6.871850 3 6 0 -0.432145 3.053031 -6.506488 4 6 0 -0.466268 4.537914 -6.520939 5 6 0 -1.796781 5.073816 -7.053463 6 6 0 -2.913309 4.459098 -6.247705 7 1 0 -3.620817 2.508370 -5.654038 8 1 0 -1.779446 1.339006 -6.772987 9 1 0 -1.841940 6.176650 -7.149770 10 1 0 -3.668306 5.102065 -5.820178 11 6 0 0.517810 5.341559 -6.118022 12 6 0 0.645380 2.317087 -6.220225 13 1 0 1.461830 4.983457 -5.730212 14 1 0 0.454597 6.420767 -6.145953 15 1 0 0.647916 1.237347 -6.210272 16 1 0 1.606362 2.741848 -5.966998 17 16 0 -1.975953 2.939261 -8.672057 18 8 0 -3.314263 2.519018 -9.063165 19 8 0 -1.896217 4.615822 -8.422044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493826 0.000000 3 C 2.475863 1.506688 0.000000 4 C 2.825377 2.489742 1.485346 0.000000 5 C 2.407664 2.641348 2.498997 1.530044 0.000000 6 C 1.343163 2.409076 2.863594 2.463509 1.507898 7 H 1.083823 2.226118 3.345289 3.849902 3.444853 8 H 2.181866 1.104619 2.196389 3.467128 3.745367 9 H 3.377823 3.748899 3.486879 2.230101 1.107951 10 H 2.159958 3.441628 3.891311 3.326015 2.241516 11 C 4.062800 3.765015 2.508123 1.332890 2.510790 12 C 3.618784 2.493746 1.335897 2.501652 3.775975 13 H 4.747486 4.260167 2.813590 2.131037 3.518196 14 H 4.694733 4.613007 3.501134 2.129258 2.776068 15 H 4.001265 2.770042 2.133304 3.497380 4.626663 16 H 4.509292 3.497668 2.131523 2.797946 4.266129 17 S 2.675670 1.881020 2.661949 3.076060 2.684823 18 O 2.994557 2.688539 3.889521 4.318556 3.587290 19 O 2.885338 2.675931 2.873182 2.380131 1.446603 6 7 8 9 10 6 C 0.000000 7 H 2.158322 0.000000 8 H 3.361033 2.451552 0.000000 9 H 2.216198 4.342568 4.852697 0.000000 10 H 1.079911 2.599445 4.316972 2.501632 0.000000 11 C 3.545156 5.036911 4.661201 2.707452 4.203526 12 C 4.153701 4.307853 2.672447 4.684766 5.150148 13 H 4.436731 5.653774 4.987511 3.788634 5.132295 14 H 3.898883 5.670788 5.586449 2.518198 4.340903 15 H 4.802438 4.488539 2.493806 5.610593 5.806720 16 H 4.843053 5.241742 3.752503 5.008752 5.780510 17 S 3.010984 3.464056 2.491164 3.579944 3.959166 18 O 3.442599 3.422899 2.998834 4.382589 4.161063 19 O 2.405574 3.882970 3.670224 2.014401 3.185347 11 12 13 14 15 11 C 0.000000 12 C 3.028886 0.000000 13 H 1.081576 2.831294 0.000000 14 H 1.081418 4.108783 1.803668 0.000000 15 H 4.107310 1.079789 3.863451 5.187422 0.000000 16 H 2.822455 1.080755 2.258709 3.859149 1.800368 17 S 4.302671 3.642796 4.965031 4.940613 3.980149 18 O 5.596908 4.878715 6.324009 6.159389 5.047826 19 O 3.415075 4.073316 4.319444 3.736943 4.772698 16 17 18 19 16 H 0.000000 17 S 4.493249 0.000000 18 O 5.817942 1.456243 0.000000 19 O 4.669806 1.696974 2.611221 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 0.540976 -0.129810 1.716278 2 6 0 0.334579 0.959040 0.714618 3 6 0 -1.070347 0.940000 0.170626 4 6 0 -1.526746 -0.427772 -0.185958 5 6 0 -0.402128 -1.457193 -0.057265 6 6 0 0.171116 -1.363239 1.334252 7 1 0 1.001913 0.118949 2.665134 8 1 0 0.656322 1.952457 1.074876 9 1 0 -0.676967 -2.480312 -0.381684 10 1 0 0.276852 -2.263778 1.920815 11 6 0 -2.759941 -0.760644 -0.566776 12 6 0 -1.797871 2.050465 0.021642 13 1 0 -3.570931 -0.050531 -0.655337 14 1 0 -3.052891 -1.770327 -0.820125 15 1 0 -1.449025 3.035908 0.292112 16 1 0 -2.802441 2.055097 -0.376918 17 16 0 1.369379 0.431980 -0.765123 18 8 0 2.733998 0.269730 -0.283321 19 8 0 0.612163 -1.066509 -1.011854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653795 0.9801054 0.8637916 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 351.2277833361 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000246 0.000015 -0.000099 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880442423E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9990 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 -0.000010971 -0.000004622 0.000020679 2 6 -0.000003872 0.000003766 -0.000039286 3 6 0.000026918 -0.000013814 0.000005877 4 6 -0.000008167 0.000015945 0.000002341 5 6 -0.000021547 -0.000049297 0.000031577 6 6 0.000031486 0.000027121 -0.000029404 7 1 -0.000003359 0.000006726 -0.000001592 8 1 0.000003111 -0.000004800 0.000001198 9 1 0.000002859 0.000019211 -0.000009314 10 1 -0.000007670 -0.000007720 0.000008925 11 6 0.000006070 -0.000006143 -0.000005119 12 6 -0.000012756 0.000010046 -0.000000351 13 1 0.000000149 -0.000000662 -0.000001526 14 1 -0.000001123 0.000000338 -0.000000383 15 1 -0.000000955 -0.000000417 0.000002096 16 1 -0.000000248 0.000000069 0.000003132 17 16 0.000023744 0.000024564 0.000022270 18 8 -0.000010874 -0.000000317 -0.000003351 19 8 -0.000012795 -0.000019995 -0.000007770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049297 RMS 0.000015365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028662 RMS 0.000006244 Search for a local minimum. Step number 19 out of a maximum of 114 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= -1.69D-07 DEPred=-9.57D-08 R= 1.76D+00 Trust test= 1.76D+00 RLast= 5.08D-03 DXMaxT set to 1.94D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00455 0.01246 0.01515 0.01932 0.02008 Eigenvalues --- 0.02289 0.02693 0.02840 0.02841 0.02860 Eigenvalues --- 0.03794 0.04014 0.04486 0.05789 0.06866 Eigenvalues --- 0.08221 0.08370 0.11247 0.12219 0.13349 Eigenvalues --- 0.13471 0.15981 0.15995 0.15998 0.16000 Eigenvalues --- 0.16020 0.16263 0.18744 0.20762 0.21707 Eigenvalues --- 0.24993 0.25145 0.27008 0.30560 0.32015 Eigenvalues --- 0.32551 0.34702 0.34973 0.35230 0.35985 Eigenvalues --- 0.36014 0.36026 0.36065 0.36526 0.37945 Eigenvalues --- 0.46230 0.48823 0.56386 0.58794 0.63673 Eigenvalues --- 1.09431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.01922087D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49424 -0.63781 0.10626 0.05680 -0.01948 Iteration 1 RMS(Cart)= 0.00056075 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82292 0.00001 0.00001 0.00002 0.00003 2.82295 R2 2.53821 0.00000 -0.00002 0.00004 0.00002 2.53823 R3 2.04813 0.00000 0.00001 -0.00001 0.00000 2.04812 R4 2.84723 0.00001 0.00004 0.00000 0.00003 2.84726 R5 2.08743 0.00000 0.00006 -0.00001 0.00005 2.08748 R6 3.55461 -0.00001 -0.00003 -0.00006 -0.00010 3.55451 R7 2.80690 0.00000 0.00004 -0.00001 0.00003 2.80692 R8 2.52448 -0.00002 -0.00001 -0.00003 -0.00004 2.52444 R9 2.89136 0.00000 -0.00003 0.00000 -0.00003 2.89134 R10 2.51880 0.00000 0.00000 0.00000 0.00000 2.51880 R11 2.84951 -0.00003 -0.00001 -0.00004 -0.00004 2.84947 R12 2.09372 0.00002 0.00002 0.00003 0.00005 2.09377 R13 2.73368 0.00000 0.00003 0.00002 0.00005 2.73373 R14 2.04074 0.00000 0.00000 0.00000 0.00001 2.04074 R15 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R19 2.75190 0.00001 0.00001 0.00002 0.00003 2.75193 R20 3.20682 -0.00002 -0.00007 -0.00003 -0.00011 3.20671 A1 2.02705 -0.00001 -0.00003 -0.00001 -0.00004 2.02701 A2 2.06974 0.00001 0.00005 0.00001 0.00006 2.06980 A3 2.18570 0.00000 -0.00003 0.00001 -0.00002 2.18568 A4 1.94091 0.00000 -0.00004 -0.00007 -0.00011 1.94080 A5 1.97860 0.00000 -0.00003 0.00000 -0.00004 1.97856 A6 1.82063 0.00000 0.00015 0.00002 0.00017 1.82080 A7 1.98309 0.00000 -0.00001 0.00000 -0.00002 1.98308 A8 1.79815 0.00000 0.00000 0.00006 0.00006 1.79821 A9 1.92657 0.00000 -0.00005 0.00001 -0.00004 1.92653 A10 1.96582 -0.00001 -0.00010 0.00002 -0.00008 1.96574 A11 2.13836 0.00000 0.00007 -0.00002 0.00005 2.13841 A12 2.17894 0.00000 0.00002 0.00001 0.00003 2.17896 A13 1.95358 0.00000 0.00006 0.00000 0.00006 1.95364 A14 2.19302 -0.00001 -0.00004 -0.00002 -0.00006 2.19296 A15 2.13655 0.00001 -0.00001 0.00001 0.00000 2.13655 A16 1.89138 0.00001 0.00011 0.00002 0.00014 1.89152 A17 1.99800 0.00000 0.00001 -0.00003 -0.00002 1.99798 A18 1.85267 0.00000 -0.00001 0.00000 -0.00001 1.85266 A19 2.00650 0.00000 0.00003 0.00000 0.00003 2.00653 A20 1.90241 0.00000 -0.00004 -0.00001 -0.00005 1.90237 A21 1.80298 0.00000 -0.00013 0.00003 -0.00011 1.80287 A22 2.00906 0.00000 -0.00002 0.00000 -0.00002 2.00905 A23 2.19484 -0.00002 0.00003 -0.00005 -0.00002 2.19482 A24 2.07888 0.00001 -0.00002 0.00005 0.00003 2.07891 A25 2.15696 0.00000 0.00000 0.00000 0.00000 2.15695 A26 2.15404 0.00000 0.00000 0.00000 0.00000 2.15404 A27 1.97218 0.00000 0.00000 0.00000 0.00001 1.97219 A28 2.15885 0.00000 -0.00001 0.00000 -0.00001 2.15884 A29 2.15423 0.00000 0.00000 0.00000 0.00000 2.15424 A30 1.97008 0.00000 0.00001 0.00000 0.00001 1.97009 A31 1.86133 0.00000 -0.00007 0.00003 -0.00004 1.86129 A32 1.68739 0.00000 0.00004 0.00003 0.00007 1.68745 A33 1.94750 -0.00001 -0.00001 -0.00004 -0.00005 1.94746 A34 2.04362 0.00000 -0.00005 -0.00001 -0.00006 2.04356 D1 0.88435 0.00000 0.00019 0.00003 0.00022 0.88457 D2 -3.13894 0.00000 0.00010 -0.00004 0.00006 -3.13888 D3 -1.04244 0.00000 0.00012 -0.00001 0.00011 -1.04233 D4 -2.29516 0.00000 0.00020 0.00005 0.00024 -2.29492 D5 -0.03527 0.00000 0.00011 -0.00003 0.00009 -0.03518 D6 2.06123 0.00000 0.00013 0.00000 0.00013 2.06137 D7 -0.00189 0.00000 -0.00005 0.00005 0.00001 -0.00188 D8 3.10884 0.00000 -0.00021 0.00011 -0.00010 3.10874 D9 -3.10271 0.00000 -0.00006 0.00004 -0.00002 -3.10273 D10 0.00802 0.00000 -0.00022 0.00010 -0.00012 0.00789 D11 -0.78783 0.00000 -0.00039 -0.00021 -0.00060 -0.78843 D12 2.36632 0.00000 -0.00039 -0.00038 -0.00077 2.36555 D13 -3.04534 0.00000 -0.00030 -0.00014 -0.00044 -3.04578 D14 0.10881 0.00000 -0.00030 -0.00031 -0.00061 0.10820 D15 1.15335 0.00000 -0.00023 -0.00018 -0.00042 1.15293 D16 -1.97569 0.00000 -0.00023 -0.00036 -0.00059 -1.97628 D17 -0.99773 0.00000 -0.00026 -0.00004 -0.00031 -0.99804 D18 1.00827 -0.00001 -0.00027 -0.00007 -0.00034 1.00792 D19 -3.02658 0.00000 -0.00028 0.00000 -0.00028 -3.02686 D20 -1.02059 0.00000 -0.00029 -0.00002 -0.00031 -1.02090 D21 1.13339 0.00000 -0.00024 -0.00003 -0.00027 1.13312 D22 3.13938 0.00000 -0.00025 -0.00006 -0.00031 3.13908 D23 -0.11034 0.00001 0.00046 0.00025 0.00071 -0.10963 D24 3.02294 0.00001 0.00056 0.00036 0.00092 3.02386 D25 3.01835 0.00001 0.00046 0.00043 0.00089 3.01923 D26 -0.13156 0.00001 0.00056 0.00053 0.00110 -0.13046 D27 -0.01984 0.00000 0.00006 -0.00001 0.00004 -0.01980 D28 3.12951 0.00000 -0.00001 0.00023 0.00022 3.12974 D29 3.13588 0.00000 0.00006 -0.00021 -0.00015 3.13573 D30 0.00205 0.00000 -0.00001 0.00004 0.00003 0.00208 D31 0.94814 0.00000 -0.00031 -0.00014 -0.00045 0.94768 D32 -3.07004 0.00000 -0.00015 -0.00015 -0.00031 -3.07035 D33 -1.09313 0.00000 -0.00032 -0.00014 -0.00046 -1.09358 D34 -2.18546 0.00000 -0.00041 -0.00024 -0.00065 -2.18611 D35 0.07956 0.00000 -0.00026 -0.00025 -0.00051 0.07905 D36 2.05647 0.00000 -0.00042 -0.00024 -0.00066 2.05581 D37 -0.00096 0.00000 -0.00007 0.00005 -0.00002 -0.00098 D38 3.13986 0.00000 -0.00003 -0.00010 -0.00013 3.13973 D39 3.13150 0.00000 0.00005 0.00016 0.00021 3.13171 D40 -0.01087 0.00000 0.00009 0.00001 0.00010 -0.01077 D41 -0.91321 0.00000 0.00009 -0.00003 0.00007 -0.91314 D42 2.25705 0.00000 0.00024 -0.00008 0.00016 2.25722 D43 3.10969 0.00000 -0.00005 0.00000 -0.00005 3.10964 D44 -0.00324 0.00000 0.00010 -0.00005 0.00005 -0.00319 D45 1.09579 0.00000 0.00012 -0.00002 0.00010 1.09589 D46 -2.01714 0.00000 0.00027 -0.00007 0.00020 -2.01694 D47 1.10958 0.00000 -0.00026 -0.00008 -0.00034 1.10924 D48 -0.92428 -0.00001 -0.00037 -0.00010 -0.00047 -0.92475 D49 -3.06563 -0.00001 -0.00031 -0.00011 -0.00042 -3.06605 D50 -0.06901 0.00000 0.00040 0.00011 0.00052 -0.06849 D51 1.86631 0.00000 0.00034 0.00014 0.00049 1.86680 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002320 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-2.610995D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882911 3.118831 -6.161268 2 6 0 -1.758608 2.439056 -6.872187 3 6 0 -0.432174 3.053019 -6.506421 4 6 0 -0.466291 4.537915 -6.521017 5 6 0 -1.796956 5.073852 -7.053080 6 6 0 -2.913373 4.458894 -6.247395 7 1 0 -3.620726 2.507979 -5.654161 8 1 0 -1.779385 1.339009 -6.773666 9 1 0 -1.842165 6.176728 -7.149163 10 1 0 -3.668431 5.101687 -5.819700 11 6 0 0.518076 5.341532 -6.118746 12 6 0 0.645167 2.317080 -6.219556 13 1 0 1.462292 4.983399 -5.731440 14 1 0 0.454959 6.420741 -6.146847 15 1 0 0.647620 1.237341 -6.209390 16 1 0 1.606026 2.741833 -5.965846 17 16 0 -1.975734 2.939789 -8.672233 18 8 0 -3.313866 2.519231 -9.063668 19 8 0 -1.896631 4.616261 -8.421806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493841 0.000000 3 C 2.475798 1.506705 0.000000 4 C 2.825469 2.489701 1.485360 0.000000 5 C 2.407641 2.641277 2.499046 1.530029 0.000000 6 C 1.343174 2.409065 2.863552 2.463600 1.507875 7 H 1.083821 2.226168 3.345187 3.850005 3.444824 8 H 2.181873 1.104645 2.196412 3.467138 3.745321 9 H 3.377843 3.748852 3.486940 2.230092 1.107977 10 H 2.159960 3.441622 3.891270 3.326167 2.241522 11 C 4.063118 3.765014 2.508099 1.332892 2.510778 12 C 3.618500 2.493780 1.335875 2.501665 3.776045 13 H 4.747859 4.260186 2.813533 2.131037 3.518183 14 H 4.695125 4.613005 3.501121 2.129258 2.776057 15 H 4.000871 2.770081 2.133277 3.497384 4.626724 16 H 4.508977 3.497697 2.131506 2.797967 4.266225 17 S 2.675813 1.880968 2.661980 3.075737 2.684743 18 O 2.994857 2.688465 3.889548 4.318431 3.587418 19 O 2.885321 2.675928 2.873510 2.380129 1.446630 6 7 8 9 10 6 C 0.000000 7 H 2.158320 0.000000 8 H 3.361038 2.451596 0.000000 9 H 2.216219 4.342583 4.852676 0.000000 10 H 1.079916 2.599423 4.316977 2.501686 0.000000 11 C 3.545482 5.037315 4.661270 2.707407 4.204022 12 C 4.153475 4.307431 2.672474 4.684857 5.149859 13 H 4.437089 5.654268 4.987613 3.788590 5.132846 14 H 3.899309 5.671301 5.586519 2.518127 4.341575 15 H 4.802137 4.487937 2.493812 5.610682 5.806318 16 H 4.842782 5.241256 3.752532 5.008869 5.780153 17 S 3.011094 3.464277 2.491105 3.579855 3.959289 18 O 3.442976 3.423307 2.998610 4.382752 4.161505 19 O 2.405534 3.882939 3.670217 2.014360 3.185258 11 12 13 14 15 11 C 0.000000 12 C 3.028799 0.000000 13 H 1.081577 2.831114 0.000000 14 H 1.081418 4.108710 1.803672 0.000000 15 H 4.107235 1.079789 3.863299 5.187356 0.000000 16 H 2.822313 1.080756 2.258368 3.859026 1.800375 17 S 4.302064 3.643146 4.964336 4.939927 3.980692 18 O 5.596582 4.878912 6.323571 6.159031 5.048120 19 O 3.414808 4.073927 4.319170 3.736518 4.773374 16 17 18 19 16 H 0.000000 17 S 4.493631 0.000000 18 O 5.818195 1.456258 0.000000 19 O 4.670528 1.696918 2.611144 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 0.540984 -0.128859 1.716450 2 6 0 0.334557 0.959378 0.714109 3 6 0 -1.070487 0.939980 0.170384 4 6 0 -1.526565 -0.427985 -0.185928 5 6 0 -0.401956 -1.457285 -0.056368 6 6 0 0.171197 -1.362533 1.335109 7 1 0 1.001842 0.120448 2.665198 8 1 0 0.656303 1.953031 1.073795 9 1 0 -0.676710 -2.480613 -0.380286 10 1 0 0.277034 -2.262737 1.922177 11 6 0 -2.759510 -0.761024 -0.567414 12 6 0 -1.798387 2.050196 0.021575 13 1 0 -3.570451 -0.050956 -0.656774 14 1 0 -3.052252 -1.770795 -0.820655 15 1 0 -1.449781 3.035743 0.291978 16 1 0 -2.803109 2.054493 -0.376608 17 16 0 1.369174 0.431665 -0.765462 18 8 0 2.733938 0.270148 -0.283779 19 8 0 0.612481 -1.067206 -1.011089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652197 0.9800994 0.8638397 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 351.2269581753 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000198 0.000007 -0.000068 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880841819E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9990 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 -0.000006985 0.000007869 0.000006399 2 6 0.000006061 -0.000015292 -0.000011067 3 6 -0.000007847 0.000010016 -0.000002299 4 6 0.000002810 0.000006320 0.000002147 5 6 -0.000024091 -0.000024446 0.000011073 6 6 0.000026566 0.000011661 -0.000025702 7 1 -0.000000949 0.000003632 -0.000004902 8 1 0.000003297 0.000005033 -0.000000188 9 1 0.000001277 0.000011021 -0.000000877 10 1 -0.000002877 -0.000007292 0.000010180 11 6 0.000006489 -0.000002363 -0.000009350 12 6 -0.000000818 -0.000002741 0.000012459 13 1 -0.000000882 0.000000097 0.000001474 14 1 -0.000001841 0.000000985 0.000002786 15 1 0.000001713 -0.000002052 -0.000002214 16 1 0.000001954 -0.000001131 -0.000001387 17 16 0.000001727 -0.000000653 0.000008890 18 8 -0.000004296 0.000001922 -0.000003027 19 8 -0.000001307 -0.000002587 0.000005603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026566 RMS 0.000008803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024101 RMS 0.000003989 Search for a local minimum. Step number 20 out of a maximum of 114 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= -3.99D-08 DEPred=-2.61D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.02D-03 DXMaxT set to 1.94D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00314 0.01199 0.01515 0.01881 0.02006 Eigenvalues --- 0.02314 0.02709 0.02835 0.02841 0.03021 Eigenvalues --- 0.03669 0.04100 0.04555 0.05915 0.06960 Eigenvalues --- 0.08138 0.08407 0.11251 0.12142 0.13237 Eigenvalues --- 0.13857 0.15495 0.15994 0.16000 0.16003 Eigenvalues --- 0.16014 0.16197 0.18561 0.20819 0.21669 Eigenvalues --- 0.24806 0.25145 0.26865 0.30444 0.32135 Eigenvalues --- 0.32316 0.34673 0.34977 0.35154 0.35860 Eigenvalues --- 0.36008 0.36019 0.36071 0.36162 0.37547 Eigenvalues --- 0.45809 0.47914 0.56743 0.60135 0.63093 Eigenvalues --- 1.09205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.45701 -0.42762 -0.11766 0.09092 -0.00265 Iteration 1 RMS(Cart)= 0.00038748 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82295 0.00000 0.00001 0.00001 0.00002 2.82297 R2 2.53823 -0.00001 0.00001 -0.00002 -0.00001 2.53822 R3 2.04812 0.00000 0.00000 -0.00001 -0.00001 2.04811 R4 2.84726 0.00000 0.00002 0.00001 0.00003 2.84729 R5 2.08748 -0.00001 0.00002 -0.00001 0.00001 2.08749 R6 3.55451 -0.00001 -0.00003 -0.00003 -0.00007 3.55445 R7 2.80692 0.00000 0.00002 0.00000 0.00002 2.80695 R8 2.52444 0.00001 -0.00002 0.00002 0.00000 2.52444 R9 2.89134 0.00000 -0.00001 0.00001 0.00000 2.89133 R10 2.51880 0.00000 0.00000 0.00000 0.00000 2.51880 R11 2.84947 -0.00002 -0.00005 -0.00002 -0.00007 2.84940 R12 2.09377 0.00001 0.00004 0.00001 0.00005 2.09382 R13 2.73373 0.00000 0.00001 0.00001 0.00002 2.73375 R14 2.04074 0.00000 0.00001 0.00000 0.00001 2.04075 R15 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R18 2.04233 0.00000 0.00000 0.00000 0.00000 2.04234 R19 2.75193 0.00000 0.00000 0.00002 0.00002 2.75195 R20 3.20671 0.00000 -0.00006 0.00001 -0.00005 3.20666 A1 2.02701 0.00000 -0.00002 0.00000 -0.00002 2.02699 A2 2.06980 0.00000 0.00005 -0.00001 0.00004 2.06984 A3 2.18568 0.00000 -0.00003 0.00001 -0.00002 2.18567 A4 1.94080 -0.00001 -0.00004 -0.00006 -0.00010 1.94070 A5 1.97856 0.00000 -0.00001 0.00001 0.00000 1.97856 A6 1.82080 0.00000 0.00006 -0.00001 0.00005 1.82085 A7 1.98308 0.00000 -0.00002 0.00000 -0.00002 1.98306 A8 1.79821 0.00000 0.00002 0.00006 0.00008 1.79829 A9 1.92653 0.00000 -0.00001 0.00000 0.00000 1.92653 A10 1.96574 0.00000 -0.00003 0.00002 -0.00001 1.96572 A11 2.13841 0.00000 0.00003 -0.00003 0.00000 2.13841 A12 2.17896 0.00000 0.00001 0.00001 0.00002 2.17898 A13 1.95364 0.00000 0.00002 0.00000 0.00002 1.95366 A14 2.19296 0.00000 -0.00003 0.00001 -0.00003 2.19294 A15 2.13655 0.00000 0.00001 0.00000 0.00001 2.13656 A16 1.89152 0.00000 0.00007 0.00002 0.00009 1.89161 A17 1.99798 0.00000 -0.00002 -0.00001 -0.00003 1.99795 A18 1.85266 0.00000 -0.00002 -0.00002 -0.00004 1.85262 A19 2.00653 0.00000 0.00004 -0.00001 0.00003 2.00656 A20 1.90237 0.00000 -0.00001 -0.00001 -0.00003 1.90234 A21 1.80287 0.00000 -0.00007 0.00003 -0.00004 1.80283 A22 2.00905 0.00000 -0.00001 0.00002 0.00001 2.00906 A23 2.19482 -0.00001 -0.00005 -0.00004 -0.00009 2.19473 A24 2.07891 0.00001 0.00005 0.00003 0.00008 2.07899 A25 2.15695 0.00000 0.00000 0.00000 0.00000 2.15696 A26 2.15404 0.00000 0.00000 0.00000 -0.00001 2.15403 A27 1.97219 0.00000 0.00001 0.00000 0.00000 1.97220 A28 2.15884 0.00000 -0.00001 0.00000 0.00000 2.15883 A29 2.15424 0.00000 0.00000 0.00001 0.00001 2.15425 A30 1.97009 0.00000 0.00000 -0.00001 -0.00001 1.97008 A31 1.86129 0.00000 -0.00003 0.00004 0.00000 1.86129 A32 1.68745 0.00000 0.00002 0.00002 0.00004 1.68749 A33 1.94746 0.00000 -0.00001 -0.00004 -0.00005 1.94741 A34 2.04356 0.00000 -0.00002 -0.00001 -0.00002 2.04353 D1 0.88457 0.00000 0.00007 0.00000 0.00007 0.88464 D2 -3.13888 0.00000 0.00000 -0.00004 -0.00004 -3.13892 D3 -1.04233 0.00000 0.00003 -0.00004 -0.00001 -1.04234 D4 -2.29492 0.00000 0.00006 0.00001 0.00007 -2.29485 D5 -0.03518 0.00000 -0.00001 -0.00003 -0.00004 -0.03523 D6 2.06137 0.00000 0.00002 -0.00003 -0.00001 2.06135 D7 -0.00188 0.00000 0.00003 0.00007 0.00010 -0.00178 D8 3.10874 0.00000 -0.00001 0.00010 0.00009 3.10884 D9 -3.10273 0.00000 0.00004 0.00006 0.00010 -3.10263 D10 0.00789 0.00000 0.00000 0.00009 0.00009 0.00798 D11 -0.78843 0.00000 -0.00024 -0.00018 -0.00043 -0.78886 D12 2.36555 0.00000 -0.00033 -0.00020 -0.00053 2.36502 D13 -3.04578 0.00000 -0.00018 -0.00014 -0.00032 -3.04610 D14 0.10820 0.00000 -0.00027 -0.00016 -0.00043 0.10778 D15 1.15293 0.00000 -0.00018 -0.00018 -0.00036 1.15256 D16 -1.97628 0.00000 -0.00027 -0.00020 -0.00047 -1.97675 D17 -0.99804 0.00000 -0.00012 -0.00001 -0.00014 -0.99818 D18 1.00792 0.00000 -0.00014 -0.00004 -0.00018 1.00775 D19 -3.02686 0.00000 -0.00011 0.00003 -0.00008 -3.02694 D20 -1.02090 0.00000 -0.00013 0.00000 -0.00012 -1.02102 D21 1.13312 0.00000 -0.00010 -0.00001 -0.00011 1.13301 D22 3.13908 0.00000 -0.00011 -0.00004 -0.00015 3.13893 D23 -0.10963 0.00000 0.00031 0.00025 0.00056 -0.10907 D24 3.02386 0.00000 0.00039 0.00027 0.00066 3.02452 D25 3.01923 0.00000 0.00039 0.00027 0.00067 3.01990 D26 -0.13046 0.00000 0.00048 0.00029 0.00077 -0.12970 D27 -0.01980 0.00000 0.00000 0.00017 0.00017 -0.01962 D28 3.12974 0.00000 0.00012 -0.00012 0.00000 3.12974 D29 3.13573 0.00000 -0.00009 0.00015 0.00006 3.13579 D30 0.00208 0.00000 0.00003 -0.00014 -0.00011 0.00196 D31 0.94768 0.00000 -0.00019 -0.00017 -0.00036 0.94732 D32 -3.07035 0.00000 -0.00010 -0.00017 -0.00027 -3.07062 D33 -1.09358 0.00000 -0.00020 -0.00016 -0.00036 -1.09394 D34 -2.18611 0.00000 -0.00027 -0.00018 -0.00046 -2.18657 D35 0.07905 0.00000 -0.00018 -0.00019 -0.00037 0.07868 D36 2.05581 0.00000 -0.00028 -0.00017 -0.00045 2.05536 D37 -0.00098 0.00000 -0.00004 -0.00002 -0.00006 -0.00105 D38 3.13973 0.00000 -0.00001 0.00006 0.00005 3.13977 D39 3.13171 0.00000 0.00005 0.00000 0.00005 3.13175 D40 -0.01077 0.00000 0.00008 0.00007 0.00016 -0.01061 D41 -0.91314 0.00000 0.00001 -0.00002 -0.00001 -0.91315 D42 2.25722 0.00000 0.00005 -0.00005 0.00000 2.25721 D43 3.10964 0.00000 -0.00005 -0.00002 -0.00007 3.10957 D44 -0.00319 0.00000 -0.00001 -0.00005 -0.00006 -0.00325 D45 1.09589 0.00000 0.00002 -0.00004 -0.00002 1.09587 D46 -2.01694 0.00000 0.00006 -0.00007 -0.00001 -2.01695 D47 1.10924 0.00000 -0.00012 -0.00003 -0.00015 1.10909 D48 -0.92475 0.00000 -0.00019 -0.00004 -0.00023 -0.92498 D49 -3.06605 0.00000 -0.00018 -0.00004 -0.00023 -3.06627 D50 -0.06849 0.00000 0.00020 0.00007 0.00027 -0.06822 D51 1.86680 0.00000 0.00017 0.00010 0.00028 1.86708 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001547 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-1.138366D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4938 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,17) 1.881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,12) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.53 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5079 -DE/DX = 0.0 ! ! R12 R(5,9) 1.108 -DE/DX = 0.0 ! ! R13 R(5,19) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0799 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0798 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.6969 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1391 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5907 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2305 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1997 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.3631 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.3243 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.6218 -DE/DX = 0.0 ! ! A8 A(3,2,17) 103.0299 -DE/DX = 0.0 ! ! A9 A(8,2,17) 110.3822 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6285 -DE/DX = 0.0 ! ! A11 A(2,3,12) 122.5219 -DE/DX = 0.0 ! ! A12 A(4,3,12) 124.8455 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9355 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6475 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4154 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3762 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.4759 -DE/DX = 0.0 ! ! A18 A(4,5,19) 106.1496 -DE/DX = 0.0 ! ! A19 A(6,5,9) 114.9659 -DE/DX = 0.0 ! ! A20 A(6,5,19) 108.9975 -DE/DX = 0.0 ! ! A21 A(9,5,19) 103.2969 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1099 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.7541 -DE/DX = 0.0 ! ! A24 A(5,6,10) 119.1128 -DE/DX = 0.0 ! ! A25 A(4,11,13) 123.5843 -DE/DX = 0.0 ! ! A26 A(4,11,14) 123.4174 -DE/DX = 0.0 ! ! A27 A(13,11,14) 112.9982 -DE/DX = 0.0 ! ! A28 A(3,12,15) 123.6922 -DE/DX = 0.0 ! ! A29 A(3,12,16) 123.4286 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.8778 -DE/DX = 0.0 ! ! A31 A(2,17,18) 106.6438 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.684 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.581 -DE/DX = 0.0 ! ! A34 A(5,19,17) 117.0872 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6822 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8445 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -59.721 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -131.4892 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -2.0159 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 118.1075 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.1077 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 178.1179 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.7734 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.4522 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.1738 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 135.536 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -174.5102 -DE/DX = 0.0 ! ! D14 D(8,2,3,12) 6.1996 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 66.058 -DE/DX = 0.0 ! ! D16 D(17,2,3,12) -113.2322 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -57.1834 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) 57.7498 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) -173.4264 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) -58.4932 -DE/DX = 0.0 ! ! D21 D(8,2,17,18) 64.9229 -DE/DX = 0.0 ! ! D22 D(8,2,17,19) 179.856 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -6.2815 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 173.2542 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 172.9893 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) -7.475 -DE/DX = 0.0 ! ! D27 D(2,3,12,15) -1.1342 -DE/DX = 0.0 ! ! D28 D(2,3,12,16) 179.3207 -DE/DX = 0.0 ! ! D29 D(4,3,12,15) 179.6641 -DE/DX = 0.0 ! ! D30 D(4,3,12,16) 0.119 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.2982 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -175.9179 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) -62.6577 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -125.2548 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) 4.5291 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) 117.7892 -DE/DX = 0.0 ! ! D37 D(3,4,11,13) -0.0563 -DE/DX = 0.0 ! ! D38 D(3,4,11,14) 179.8932 -DE/DX = 0.0 ! ! D39 D(5,4,11,13) 179.4335 -DE/DX = 0.0 ! ! D40 D(5,4,11,14) -0.617 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3192 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 129.329 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 178.1692 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -0.1827 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) 62.7899 -DE/DX = 0.0 ! ! D46 D(19,5,6,10) -115.562 -DE/DX = 0.0 ! ! D47 D(4,5,19,17) 63.5547 -DE/DX = 0.0 ! ! D48 D(6,5,19,17) -52.9843 -DE/DX = 0.0 ! ! D49 D(9,5,19,17) -175.6716 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) -3.9241 -DE/DX = 0.0 ! ! D51 D(18,17,19,5) 106.9598 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882911 3.118831 -6.161268 2 6 0 -1.758608 2.439056 -6.872187 3 6 0 -0.432174 3.053019 -6.506421 4 6 0 -0.466291 4.537915 -6.521017 5 6 0 -1.796956 5.073852 -7.053080 6 6 0 -2.913373 4.458894 -6.247395 7 1 0 -3.620726 2.507979 -5.654161 8 1 0 -1.779385 1.339009 -6.773666 9 1 0 -1.842165 6.176728 -7.149163 10 1 0 -3.668431 5.101687 -5.819700 11 6 0 0.518076 5.341532 -6.118746 12 6 0 0.645167 2.317080 -6.219556 13 1 0 1.462292 4.983399 -5.731440 14 1 0 0.454959 6.420741 -6.146847 15 1 0 0.647620 1.237341 -6.209390 16 1 0 1.606026 2.741833 -5.965846 17 16 0 -1.975734 2.939789 -8.672233 18 8 0 -3.313866 2.519231 -9.063668 19 8 0 -1.896631 4.616261 -8.421806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493841 0.000000 3 C 2.475798 1.506705 0.000000 4 C 2.825469 2.489701 1.485360 0.000000 5 C 2.407641 2.641277 2.499046 1.530029 0.000000 6 C 1.343174 2.409065 2.863552 2.463600 1.507875 7 H 1.083821 2.226168 3.345187 3.850005 3.444824 8 H 2.181873 1.104645 2.196412 3.467138 3.745321 9 H 3.377843 3.748852 3.486940 2.230092 1.107977 10 H 2.159960 3.441622 3.891270 3.326167 2.241522 11 C 4.063118 3.765014 2.508099 1.332892 2.510778 12 C 3.618500 2.493780 1.335875 2.501665 3.776045 13 H 4.747859 4.260186 2.813533 2.131037 3.518183 14 H 4.695125 4.613005 3.501121 2.129258 2.776057 15 H 4.000871 2.770081 2.133277 3.497384 4.626724 16 H 4.508977 3.497697 2.131506 2.797967 4.266225 17 S 2.675813 1.880968 2.661980 3.075737 2.684743 18 O 2.994857 2.688465 3.889548 4.318431 3.587418 19 O 2.885321 2.675928 2.873510 2.380129 1.446630 6 7 8 9 10 6 C 0.000000 7 H 2.158320 0.000000 8 H 3.361038 2.451596 0.000000 9 H 2.216219 4.342583 4.852676 0.000000 10 H 1.079916 2.599423 4.316977 2.501686 0.000000 11 C 3.545482 5.037315 4.661270 2.707407 4.204022 12 C 4.153475 4.307431 2.672474 4.684857 5.149859 13 H 4.437089 5.654268 4.987613 3.788590 5.132846 14 H 3.899309 5.671301 5.586519 2.518127 4.341575 15 H 4.802137 4.487937 2.493812 5.610682 5.806318 16 H 4.842782 5.241256 3.752532 5.008869 5.780153 17 S 3.011094 3.464277 2.491105 3.579855 3.959289 18 O 3.442976 3.423307 2.998610 4.382752 4.161505 19 O 2.405534 3.882939 3.670217 2.014360 3.185258 11 12 13 14 15 11 C 0.000000 12 C 3.028799 0.000000 13 H 1.081577 2.831114 0.000000 14 H 1.081418 4.108710 1.803672 0.000000 15 H 4.107235 1.079789 3.863299 5.187356 0.000000 16 H 2.822313 1.080756 2.258368 3.859026 1.800375 17 S 4.302064 3.643146 4.964336 4.939927 3.980692 18 O 5.596582 4.878912 6.323571 6.159031 5.048120 19 O 3.414808 4.073927 4.319170 3.736518 4.773374 16 17 18 19 16 H 0.000000 17 S 4.493631 0.000000 18 O 5.818195 1.456258 0.000000 19 O 4.670528 1.696918 2.611144 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 0.540984 -0.128859 1.716450 2 6 0 0.334557 0.959378 0.714109 3 6 0 -1.070487 0.939980 0.170384 4 6 0 -1.526565 -0.427985 -0.185928 5 6 0 -0.401956 -1.457285 -0.056368 6 6 0 0.171197 -1.362533 1.335109 7 1 0 1.001842 0.120448 2.665198 8 1 0 0.656303 1.953031 1.073795 9 1 0 -0.676710 -2.480613 -0.380286 10 1 0 0.277034 -2.262737 1.922177 11 6 0 -2.759510 -0.761024 -0.567414 12 6 0 -1.798387 2.050196 0.021575 13 1 0 -3.570451 -0.050956 -0.656774 14 1 0 -3.052252 -1.770795 -0.820655 15 1 0 -1.449781 3.035743 0.291978 16 1 0 -2.803109 2.054493 -0.376608 17 16 0 1.369174 0.431665 -0.765462 18 8 0 2.733938 0.270148 -0.283779 19 8 0 0.612481 -1.067206 -1.011089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652197 0.9800994 0.8638397 ********************************************************************** 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 -- -1.17486 -1.11398 -1.04103 -1.01046 -0.99287 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54967 -0.53122 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47413 -0.45598 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00285 0.01383 0.03074 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11455 0.12668 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22680 0.23120 0.26576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062014 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422817 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909710 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047416 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838386 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269314 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.845600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818496 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850709 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830684 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320858 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.384560 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840575 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841008 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838193 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834859 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812517 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659580 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572703 Mulliken charges: 1 1 C -0.062014 2 C -0.422817 3 C 0.090290 4 C -0.047416 5 C 0.161614 6 C -0.269314 7 H 0.154400 8 H 0.181504 9 H 0.149291 10 H 0.169316 11 C -0.320858 12 C -0.384560 13 H 0.159425 14 H 0.158992 15 H 0.161807 16 H 0.165141 17 S 1.187483 18 O -0.659580 19 O -0.572703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092386 2 C -0.241313 3 C 0.090290 4 C -0.047416 5 C 0.310905 6 C -0.099998 11 C -0.002441 12 C -0.057612 17 S 1.187483 18 O -0.659580 19 O -0.572703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6551 Y= 1.1140 Z= 0.5418 Tot= 3.8593 N-N= 3.512269581753D+02 E-N=-6.304236094674D+02 KE=-3.450293681339D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|WLT113|16-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||WLT_ex ercise 3_other_DA_endo_product_opt||0,1|C,-2.8829113715,3.1188311348,- 6.1612676531|C,-1.7586078794,2.4390559514,-6.8721873741|C,-0.432174395 6,3.0530189056,-6.5064214741|C,-0.4662907302,4.5379149261,-6.521016839 4|C,-1.7969557605,5.0738518714,-7.0530795869|C,-2.9133731029,4.4588944 852,-6.2473946351|H,-3.6207261043,2.507979385,-5.6541607918|H,-1.77938 52137,1.3390090049,-6.7736663074|H,-1.8421654354,6.1767283958,-7.14916 34272|H,-3.6684311326,5.1016870601,-5.8197001079|C,0.5180763914,5.3415 320682,-6.1187464532|C,0.6451670852,2.317079771,-6.2195557067|H,1.4622 92399,4.9833989468,-5.7314399018|H,0.4549593222,6.420740852,-6.1468465 522|H,0.647619674,1.2373409461,-6.2093898757|H,1.6060255448,2.74183283 84,-5.9658456972|S,-1.9757339432,2.9397885594,-8.6722327796|O,-3.31386 59703,2.519231284,-9.0636680972|O,-1.8966311471,4.6162609838,-8.421806 2792||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.314e-009 |RMSF=8.803e-006|Dipole=1.1435033,0.0228648,0.9986767|PG=C01 [X(C8H8O2 S1)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 15:02:20 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.chk" ---------------------------------------- WLT_exercise 3_other_DA_endo_product_opt ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8829113715,3.1188311348,-6.1612676531 C,0,-1.7586078794,2.4390559514,-6.8721873741 C,0,-0.4321743956,3.0530189056,-6.5064214741 C,0,-0.4662907302,4.5379149261,-6.5210168394 C,0,-1.7969557605,5.0738518714,-7.0530795869 C,0,-2.9133731029,4.4588944852,-6.2473946351 H,0,-3.6207261043,2.507979385,-5.6541607918 H,0,-1.7793852137,1.3390090049,-6.7736663074 H,0,-1.8421654354,6.1767283958,-7.1491634272 H,0,-3.6684311326,5.1016870601,-5.8197001079 C,0,0.5180763914,5.3415320682,-6.1187464532 C,0,0.6451670852,2.317079771,-6.2195557067 H,0,1.462292399,4.9833989468,-5.7314399018 H,0,0.4549593222,6.420740852,-6.1468465522 H,0,0.647619674,1.2373409461,-6.2093898757 H,0,1.6060255448,2.7418328384,-5.9658456972 S,0,-1.9757339432,2.9397885594,-8.6722327796 O,0,-3.3138659703,2.519231284,-9.0636680972 O,0,-1.8966311471,4.6162609838,-8.4218062792 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4938 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.881 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.53 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5079 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.6969 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1391 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5907 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.2305 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1997 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 113.3631 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.3243 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 113.6218 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 103.0299 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 110.3822 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6285 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 122.5219 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 124.8455 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9355 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.6475 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.4154 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3762 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 114.4759 calculate D2E/DX2 analytically ! ! A18 A(4,5,19) 106.1496 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 114.9659 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 108.9975 calculate D2E/DX2 analytically ! ! A21 A(9,5,19) 103.2969 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1099 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.7541 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 119.1128 calculate D2E/DX2 analytically ! ! A25 A(4,11,13) 123.5843 calculate D2E/DX2 analytically ! ! A26 A(4,11,14) 123.4174 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 112.9982 calculate D2E/DX2 analytically ! ! A28 A(3,12,15) 123.6922 calculate D2E/DX2 analytically ! ! A29 A(3,12,16) 123.4286 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 112.8778 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 106.6438 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 96.684 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.581 calculate D2E/DX2 analytically ! ! A34 A(5,19,17) 117.0872 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.6822 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8445 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -59.721 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -131.4892 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -2.0159 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 118.1075 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1077 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 178.1179 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -177.7734 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.4522 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -45.1738 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 135.536 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -174.5102 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,12) 6.1996 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 66.058 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,12) -113.2322 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -57.1834 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) 57.7498 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,18) -173.4264 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,19) -58.4932 calculate D2E/DX2 analytically ! ! D21 D(8,2,17,18) 64.9229 calculate D2E/DX2 analytically ! ! D22 D(8,2,17,19) 179.856 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -6.2815 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 173.2542 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) 172.9893 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,11) -7.475 calculate D2E/DX2 analytically ! ! D27 D(2,3,12,15) -1.1342 calculate D2E/DX2 analytically ! ! D28 D(2,3,12,16) 179.3207 calculate D2E/DX2 analytically ! ! D29 D(4,3,12,15) 179.6641 calculate D2E/DX2 analytically ! ! D30 D(4,3,12,16) 0.119 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 54.2982 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -175.9179 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,19) -62.6577 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -125.2548 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,9) 4.5291 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,19) 117.7892 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,13) -0.0563 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,14) 179.8932 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,13) 179.4335 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,14) -0.617 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -52.3192 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,10) 129.329 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 178.1692 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,10) -0.1827 calculate D2E/DX2 analytically ! ! D45 D(19,5,6,1) 62.7899 calculate D2E/DX2 analytically ! ! D46 D(19,5,6,10) -115.562 calculate D2E/DX2 analytically ! ! D47 D(4,5,19,17) 63.5547 calculate D2E/DX2 analytically ! ! D48 D(6,5,19,17) -52.9843 calculate D2E/DX2 analytically ! ! D49 D(9,5,19,17) -175.6716 calculate D2E/DX2 analytically ! ! D50 D(2,17,19,5) -3.9241 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,5) 106.9598 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 -2.882911 3.118831 -6.161268 2 6 0 -1.758608 2.439056 -6.872187 3 6 0 -0.432174 3.053019 -6.506421 4 6 0 -0.466291 4.537915 -6.521017 5 6 0 -1.796956 5.073852 -7.053080 6 6 0 -2.913373 4.458894 -6.247395 7 1 0 -3.620726 2.507979 -5.654161 8 1 0 -1.779385 1.339009 -6.773666 9 1 0 -1.842165 6.176728 -7.149163 10 1 0 -3.668431 5.101687 -5.819700 11 6 0 0.518076 5.341532 -6.118746 12 6 0 0.645167 2.317080 -6.219556 13 1 0 1.462292 4.983399 -5.731440 14 1 0 0.454959 6.420741 -6.146847 15 1 0 0.647620 1.237341 -6.209390 16 1 0 1.606026 2.741833 -5.965846 17 16 0 -1.975734 2.939789 -8.672233 18 8 0 -3.313866 2.519231 -9.063668 19 8 0 -1.896631 4.616261 -8.421806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493841 0.000000 3 C 2.475798 1.506705 0.000000 4 C 2.825469 2.489701 1.485360 0.000000 5 C 2.407641 2.641277 2.499046 1.530029 0.000000 6 C 1.343174 2.409065 2.863552 2.463600 1.507875 7 H 1.083821 2.226168 3.345187 3.850005 3.444824 8 H 2.181873 1.104645 2.196412 3.467138 3.745321 9 H 3.377843 3.748852 3.486940 2.230092 1.107977 10 H 2.159960 3.441622 3.891270 3.326167 2.241522 11 C 4.063118 3.765014 2.508099 1.332892 2.510778 12 C 3.618500 2.493780 1.335875 2.501665 3.776045 13 H 4.747859 4.260186 2.813533 2.131037 3.518183 14 H 4.695125 4.613005 3.501121 2.129258 2.776057 15 H 4.000871 2.770081 2.133277 3.497384 4.626724 16 H 4.508977 3.497697 2.131506 2.797967 4.266225 17 S 2.675813 1.880968 2.661980 3.075737 2.684743 18 O 2.994857 2.688465 3.889548 4.318431 3.587418 19 O 2.885321 2.675928 2.873510 2.380129 1.446630 6 7 8 9 10 6 C 0.000000 7 H 2.158320 0.000000 8 H 3.361038 2.451596 0.000000 9 H 2.216219 4.342583 4.852676 0.000000 10 H 1.079916 2.599423 4.316977 2.501686 0.000000 11 C 3.545482 5.037315 4.661270 2.707407 4.204022 12 C 4.153475 4.307431 2.672474 4.684857 5.149859 13 H 4.437089 5.654268 4.987613 3.788590 5.132846 14 H 3.899309 5.671301 5.586519 2.518127 4.341575 15 H 4.802137 4.487937 2.493812 5.610682 5.806318 16 H 4.842782 5.241256 3.752532 5.008869 5.780153 17 S 3.011094 3.464277 2.491105 3.579855 3.959289 18 O 3.442976 3.423307 2.998610 4.382752 4.161505 19 O 2.405534 3.882939 3.670217 2.014360 3.185258 11 12 13 14 15 11 C 0.000000 12 C 3.028799 0.000000 13 H 1.081577 2.831114 0.000000 14 H 1.081418 4.108710 1.803672 0.000000 15 H 4.107235 1.079789 3.863299 5.187356 0.000000 16 H 2.822313 1.080756 2.258368 3.859026 1.800375 17 S 4.302064 3.643146 4.964336 4.939927 3.980692 18 O 5.596582 4.878912 6.323571 6.159031 5.048120 19 O 3.414808 4.073927 4.319170 3.736518 4.773374 16 17 18 19 16 H 0.000000 17 S 4.493631 0.000000 18 O 5.818195 1.456258 0.000000 19 O 4.670528 1.696918 2.611144 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 0.540984 -0.128859 1.716450 2 6 0 0.334557 0.959378 0.714109 3 6 0 -1.070487 0.939980 0.170384 4 6 0 -1.526565 -0.427985 -0.185928 5 6 0 -0.401956 -1.457285 -0.056368 6 6 0 0.171197 -1.362533 1.335109 7 1 0 1.001842 0.120448 2.665198 8 1 0 0.656303 1.953031 1.073795 9 1 0 -0.676710 -2.480613 -0.380286 10 1 0 0.277034 -2.262737 1.922177 11 6 0 -2.759510 -0.761024 -0.567414 12 6 0 -1.798387 2.050196 0.021575 13 1 0 -3.570451 -0.050956 -0.656774 14 1 0 -3.052252 -1.770795 -0.820655 15 1 0 -1.449781 3.035743 0.291978 16 1 0 -2.803109 2.054493 -0.376608 17 16 0 1.369174 0.431665 -0.765462 18 8 0 2.733938 0.270148 -0.283779 19 8 0 0.612481 -1.067206 -1.011089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652197 0.9800994 0.8638397 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 351.2269581753 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Endo\WLT_exercise 3_other_DA_endo_product_opt.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880841846E-01 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11398 -1.04103 -1.01046 -0.99287 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54967 -0.53122 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47413 -0.45598 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00285 0.01383 0.03074 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11455 0.12668 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22680 0.23120 0.26576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062014 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422817 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909710 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047416 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838386 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269314 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.845600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818496 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850709 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830684 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320858 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.384560 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840575 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841008 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838193 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834859 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812517 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659580 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572703 Mulliken charges: 1 1 C -0.062014 2 C -0.422817 3 C 0.090290 4 C -0.047416 5 C 0.161614 6 C -0.269314 7 H 0.154400 8 H 0.181504 9 H 0.149291 10 H 0.169316 11 C -0.320858 12 C -0.384560 13 H 0.159425 14 H 0.158992 15 H 0.161807 16 H 0.165141 17 S 1.187483 18 O -0.659580 19 O -0.572703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092386 2 C -0.241313 3 C 0.090290 4 C -0.047416 5 C 0.310905 6 C -0.099998 11 C -0.002441 12 C -0.057612 17 S 1.187483 18 O -0.659580 19 O -0.572703 APT charges: 1 1 C 0.005156 2 C -0.587369 3 C 0.227722 4 C -0.057751 5 C 0.368085 6 C -0.387684 7 H 0.172488 8 H 0.174027 9 H 0.105458 10 H 0.204250 11 C -0.411273 12 C -0.514766 13 H 0.174698 14 H 0.206537 15 H 0.210536 16 H 0.186290 17 S 1.476236 18 O -0.775098 19 O -0.777526 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177644 2 C -0.413342 3 C 0.227722 4 C -0.057751 5 C 0.473542 6 C -0.183434 11 C -0.030039 12 C -0.117941 17 S 1.476236 18 O -0.775098 19 O -0.777526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6551 Y= 1.1140 Z= 0.5418 Tot= 3.8593 N-N= 3.512269581753D+02 E-N=-6.304236094388D+02 KE=-3.450293681360D+01 Exact polarizability: 118.146 7.061 107.584 5.888 8.025 57.164 Approx polarizability: 88.060 8.801 85.158 7.800 8.361 44.211 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 --- -0.8182 -0.3917 -0.1437 0.3316 0.9067 1.5146 Low frequencies --- 61.5316 114.7272 173.0764 Diagonal vibrational polarizability: 21.1119479 26.0408174 22.2816337 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 -- 61.5316 114.7272 173.0764 Red. masses -- 3.9449 6.6747 5.4273 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3085 3.4199 5.5084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.02 -0.03 -0.16 0.10 0.13 0.01 0.06 2 6 -0.02 -0.02 0.03 0.02 -0.11 0.15 -0.02 0.03 0.12 3 6 0.01 -0.01 -0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 4 6 -0.03 -0.02 0.04 0.02 0.00 0.01 0.01 -0.03 0.10 5 6 0.01 0.01 -0.09 -0.03 -0.06 0.05 0.03 0.00 0.10 6 6 0.02 -0.06 -0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 7 1 -0.04 -0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 8 1 -0.06 -0.03 0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 9 1 0.03 0.02 -0.16 -0.07 -0.03 0.00 0.06 -0.01 0.12 10 1 0.04 -0.09 -0.14 -0.15 -0.15 0.05 0.35 -0.03 -0.03 11 6 -0.10 -0.06 0.30 0.02 0.08 -0.06 0.10 -0.02 -0.21 12 6 0.09 0.01 -0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 13 1 -0.13 -0.08 0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 14 1 -0.13 -0.07 0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 15 1 0.11 0.03 -0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 16 1 0.13 0.02 -0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 17 16 0.03 0.05 0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 18 8 0.00 -0.02 0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 19 8 -0.02 0.10 -0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 4 5 6 A A A Frequencies -- 217.1066 288.4847 300.3929 Red. masses -- 6.8200 8.0458 3.0535 Frc consts -- 0.1894 0.3945 0.1623 IR Inten -- 19.7664 10.6990 2.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.11 -0.08 0.02 0.02 0.06 -0.02 -0.03 2 6 0.00 -0.02 -0.06 -0.03 0.04 0.03 -0.03 0.03 0.04 3 6 -0.01 -0.01 0.04 0.02 0.11 -0.03 0.00 0.02 0.01 4 6 -0.04 0.00 0.07 0.18 0.08 -0.10 0.04 0.01 -0.02 5 6 -0.07 -0.04 0.06 0.14 -0.01 -0.09 0.01 -0.01 -0.03 6 6 0.18 -0.04 -0.05 0.07 0.00 -0.06 0.08 -0.02 -0.05 7 1 0.47 -0.04 -0.23 -0.22 0.03 0.08 0.15 -0.06 -0.07 8 1 0.05 -0.02 -0.10 0.08 0.01 0.03 -0.05 0.03 0.06 9 1 -0.13 -0.03 0.10 0.01 0.00 -0.02 -0.04 0.00 -0.03 10 1 0.36 -0.04 -0.10 0.13 -0.01 -0.10 0.20 -0.04 -0.10 11 6 -0.03 0.10 -0.08 0.16 -0.06 0.11 -0.04 0.25 0.04 12 6 0.06 0.03 -0.05 0.12 0.19 0.07 -0.19 -0.11 -0.08 13 1 0.04 0.17 -0.15 0.06 -0.16 0.22 0.09 0.42 0.16 14 1 -0.09 0.13 -0.13 0.24 -0.10 0.16 -0.27 0.33 -0.01 15 1 0.13 0.02 -0.12 0.20 0.11 0.26 -0.41 -0.03 -0.10 16 1 0.06 0.07 -0.04 0.15 0.35 -0.01 -0.16 -0.34 -0.16 17 16 -0.03 -0.13 -0.05 -0.20 0.03 -0.06 -0.02 0.01 0.03 18 8 -0.11 0.29 0.34 -0.29 -0.11 0.15 -0.01 -0.05 -0.02 19 8 -0.13 -0.05 -0.05 0.23 -0.23 -0.03 0.12 -0.09 0.07 7 8 9 A A A Frequencies -- 349.0575 362.3136 394.3504 Red. masses -- 3.9294 4.6311 2.7053 Frc consts -- 0.2821 0.3582 0.2479 IR Inten -- 8.4680 12.1499 5.3304 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 0.11 -0.04 -0.08 -0.08 -0.01 -0.04 3 6 -0.07 0.00 -0.03 0.11 -0.16 -0.03 -0.06 -0.11 -0.10 4 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 -0.06 -0.12 -0.06 5 6 -0.10 0.04 0.00 0.05 -0.07 0.03 0.03 -0.05 0.02 6 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 0.16 0.03 -0.03 7 1 0.63 -0.12 -0.34 0.04 0.04 -0.01 -0.18 0.16 0.06 8 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 -0.18 0.04 -0.08 9 1 -0.09 0.05 -0.06 0.20 -0.10 0.00 0.09 -0.08 0.08 10 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 0.42 0.02 -0.08 11 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 -0.13 0.07 -0.02 12 6 0.04 0.08 0.02 0.11 -0.16 0.02 0.12 0.03 0.07 13 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 0.03 0.26 -0.04 14 1 0.03 -0.17 0.01 -0.29 0.19 -0.01 -0.37 0.13 0.05 15 1 0.16 0.03 0.05 0.14 -0.17 0.01 0.37 -0.09 0.20 16 1 0.04 0.22 0.03 0.08 -0.15 0.10 0.11 0.33 0.13 17 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 0.02 0.05 18 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 0.03 0.00 -0.04 19 8 0.12 -0.04 0.20 0.00 0.07 0.02 0.02 -0.01 0.01 10 11 12 A A A Frequencies -- 445.7469 470.3374 529.7553 Red. masses -- 3.3139 3.8568 3.1573 Frc consts -- 0.3879 0.5027 0.5221 IR Inten -- 15.1549 4.3151 20.8871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 3 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 4 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 5 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 6 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 7 1 -0.28 0.06 0.06 0.21 0.01 0.03 0.05 -0.03 0.17 8 1 0.02 -0.03 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 9 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 10 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 11 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 12 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 13 1 -0.06 0.01 0.22 -0.18 -0.08 0.47 -0.14 -0.06 0.02 14 1 0.08 0.12 -0.53 0.02 0.06 -0.47 -0.09 -0.04 0.06 15 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 16 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 17 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 18 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 19 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 13 14 15 A A A Frequencies -- 560.0098 609.5600 615.3855 Red. masses -- 2.6970 2.2222 1.5994 Frc consts -- 0.4983 0.4865 0.3569 IR Inten -- 8.0590 10.7116 7.2569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 -0.09 0.03 -0.12 0.02 -0.02 0.04 2 6 0.15 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.06 -0.01 3 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 0.01 0.02 -0.10 4 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 0.03 0.02 -0.10 5 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 0.03 0.04 0.03 6 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 0.03 -0.03 0.06 7 1 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 8 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 9 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 10 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 11 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 12 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 13 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 14 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 15 1 0.00 -0.01 -0.34 -0.14 -0.09 0.45 0.11 0.05 -0.29 16 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 -0.17 -0.03 0.39 17 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 18 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 16 17 18 A A A Frequencies -- 629.4874 699.5032 752.7769 Red. masses -- 2.6785 3.4273 4.6447 Frc consts -- 0.6253 0.9881 1.5507 IR Inten -- 58.3017 41.9080 4.2492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 -0.01 0.05 2 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 3 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 4 6 -0.01 0.03 -0.01 0.09 -0.03 -0.11 -0.11 -0.07 0.35 5 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 6 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 7 1 -0.11 0.09 0.04 0.30 -0.21 -0.08 0.31 -0.19 -0.05 8 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 9 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 10 1 0.02 -0.02 0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 11 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 12 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 13 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 14 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 15 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 16 1 0.10 0.02 -0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 17 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 18 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 19 8 -0.12 -0.19 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 19 20 21 A A A Frequencies -- 819.6574 841.1114 860.3179 Red. masses -- 2.2645 3.9849 1.9119 Frc consts -- 0.8964 1.6610 0.8337 IR Inten -- 11.3784 4.8953 7.3556 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 3 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 4 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 5 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 6 6 0.11 -0.07 0.01 -0.03 -0.16 0.20 -0.08 0.03 0.03 7 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 8 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 9 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 10 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 11 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 12 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 13 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 14 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 15 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 16 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 17 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 22 23 24 A A A Frequencies -- 930.1118 947.7940 965.3826 Red. masses -- 1.7855 1.5816 1.5878 Frc consts -- 0.9101 0.8371 0.8719 IR Inten -- 7.6581 4.3792 1.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 2 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 3 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 4 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 6 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 7 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 8 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 9 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 10 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 11 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 12 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 13 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 14 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 15 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 16 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 25 26 27 A A A Frequencies -- 1027.2007 1030.3045 1041.7728 Red. masses -- 3.5221 1.3596 1.3570 Frc consts -- 2.1896 0.8503 0.8677 IR Inten -- 105.1107 35.1465 108.3510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 3 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 4 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 5 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 6 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 7 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 8 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 9 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.06 -0.03 0.11 10 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 11 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 12 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 13 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.10 -0.63 14 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 15 1 -0.14 0.06 0.06 0.24 0.08 -0.60 0.07 0.03 -0.19 16 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 0.07 0.03 -0.19 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1069.4011 1076.8162 1086.2743 Red. masses -- 1.7462 4.2101 1.6142 Frc consts -- 1.1766 2.8762 1.1222 IR Inten -- 36.4934 179.5118 54.7333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 -0.03 0.03 -0.02 -0.02 0.03 -0.01 2 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 3 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 4 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 5 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 6 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 7 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 8 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 9 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 10 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 11 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 12 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 13 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 14 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 15 1 -0.02 -0.01 0.06 0.10 -0.08 0.11 0.05 -0.05 0.08 16 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 17 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 18 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 19 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1115.3986 1146.5976 1192.4199 Red. masses -- 1.7669 1.1696 1.2257 Frc consts -- 1.2952 0.9060 1.0268 IR Inten -- 89.0132 1.9872 3.3068 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 4 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 5 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 6 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 7 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 8 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 9 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.36 10 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 13 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 14 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 15 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 16 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 34 35 36 A A A Frequencies -- 1198.2936 1229.9513 1263.0027 Red. masses -- 1.9580 2.0937 1.8201 Frc consts -- 1.6565 1.8661 1.7106 IR Inten -- 21.0375 8.1425 42.5938 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 4 6 -0.06 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 5 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 6 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 7 1 0.01 0.03 -0.01 0.00 0.06 -0.02 0.02 0.53 -0.22 8 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 10 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 11 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 12 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 13 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 14 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 15 1 0.20 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 16 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 17 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 1311.2792 1313.6546 1330.6899 Red. masses -- 2.1595 2.4597 1.2079 Frc consts -- 2.1877 2.5009 1.2602 IR Inten -- 13.9193 7.4101 18.6997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 2 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 0.05 -0.02 0.04 3 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 4 6 0.03 -0.07 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 5 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 6 6 0.07 0.03 0.16 0.04 0.01 0.09 0.01 0.00 0.01 7 1 -0.07 -0.62 0.14 0.00 -0.13 0.00 0.00 0.04 -0.02 8 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 -0.07 0.05 -0.06 9 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 10 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 -0.01 -0.02 -0.02 11 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 12 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 13 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 14 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 -0.39 0.16 -0.08 15 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 16 1 -0.02 0.29 0.04 0.00 -0.25 -0.03 -0.01 -0.57 -0.08 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.2013 1734.2719 1790.8169 Red. masses -- 1.4352 8.5853 9.7850 Frc consts -- 1.5416 15.2138 18.4890 IR Inten -- 48.4713 12.5779 9.0889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 0.07 0.09 0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 4 6 -0.01 -0.11 -0.02 0.01 -0.01 0.00 0.24 0.00 0.07 5 6 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 7 1 -0.01 -0.04 0.01 0.11 0.02 0.30 0.00 0.02 0.00 8 1 -0.16 0.06 -0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 9 1 -0.15 0.06 -0.03 0.07 -0.09 0.19 0.02 -0.03 -0.01 10 1 0.00 0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 11 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 12 6 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.28 -0.43 0.06 13 1 0.23 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 14 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.03 15 1 0.47 -0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 16 1 -0.02 -0.37 -0.06 0.00 0.01 0.00 0.26 0.01 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9971 2706.4073 2719.9403 Red. masses -- 9.9167 1.0677 1.0705 Frc consts -- 19.0358 4.6078 4.6663 IR Inten -- 0.7789 56.4851 41.7456 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 0.00 0.00 0.01 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 8 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 9 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 10 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 11 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 13 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 14 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 15 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 16 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.8022 2728.9547 2756.4225 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7975 4.8032 IR Inten -- 86.0920 70.6127 107.4782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 8 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 9 1 -0.02 -0.10 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.21 11 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 13 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 14 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 15 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 16 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3807 2781.2700 2789.7647 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8100 4.8372 IR Inten -- 153.5224 176.5692 145.0877 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 8 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 9 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 10 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 11 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 12 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 13 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 14 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 15 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 16 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.785631841.385852089.20841 X 0.99940 -0.01034 0.03309 Y 0.01008 0.99992 0.00785 Z -0.03317 -0.00752 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04704 0.04146 Rotational constants (GHZ): 1.66522 0.98010 0.86384 Zero-point vibrational energy 353085.4 (Joules/Mol) 84.38943 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.53 165.07 249.02 312.37 415.06 (Kelvin) 432.20 502.22 521.29 567.38 641.33 676.71 762.20 805.73 877.02 885.40 905.69 1006.43 1083.08 1179.30 1210.17 1237.80 1338.22 1363.66 1388.97 1477.91 1482.38 1498.88 1538.63 1549.30 1562.90 1604.81 1649.70 1715.62 1724.08 1769.62 1817.18 1886.64 1890.05 1914.56 1942.64 2495.23 2576.58 2596.98 3893.91 3913.38 3918.94 3926.35 3965.87 3990.27 4001.62 4013.84 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.983 95.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.317 Vibration 1 0.597 1.973 4.407 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.434 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138852D-45 -45.857449 -105.590678 Total V=0 0.100083D+17 16.000359 36.842188 Vib (Bot) 0.221899D-59 -59.653845 -137.358053 Vib (Bot) 1 0.335544D+01 0.525749 1.210582 Vib (Bot) 2 0.178338D+01 0.251243 0.578509 Vib (Bot) 3 0.116320D+01 0.065654 0.151173 Vib (Bot) 4 0.912189D+00 -0.039915 -0.091908 Vib (Bot) 5 0.663436D+00 -0.178201 -0.410323 Vib (Bot) 6 0.632953D+00 -0.198628 -0.457358 Vib (Bot) 7 0.528888D+00 -0.276636 -0.636978 Vib (Bot) 8 0.505109D+00 -0.296615 -0.682982 Vib (Bot) 9 0.453836D+00 -0.343101 -0.790020 Vib (Bot) 10 0.386044D+00 -0.413363 -0.951805 Vib (Bot) 11 0.358522D+00 -0.445484 -1.025765 Vib (Bot) 12 0.301961D+00 -0.520049 -1.197457 Vib (Bot) 13 0.277533D+00 -0.556686 -1.281817 Vib (Bot) 14 0.242552D+00 -0.615196 -1.416541 Vib (Bot) 15 0.238797D+00 -0.621971 -1.432140 Vib (V=0) 0.159942D+03 2.203963 5.074813 Vib (V=0) 1 0.389249D+01 0.590227 1.359048 Vib (V=0) 2 0.235214D+01 0.371464 0.855327 Vib (V=0) 3 0.176611D+01 0.247017 0.568778 Vib (V=0) 4 0.154023D+01 0.187587 0.431935 Vib (V=0) 5 0.133075D+01 0.124097 0.285743 Vib (V=0) 6 0.130662D+01 0.116148 0.267441 Vib (V=0) 7 0.122782D+01 0.089135 0.205241 Vib (V=0) 8 0.121073D+01 0.083047 0.191222 Vib (V=0) 9 0.117525D+01 0.070131 0.161484 Vib (V=0) 10 0.113169D+01 0.053727 0.123710 Vib (V=0) 11 0.111525D+01 0.047374 0.109083 Vib (V=0) 12 0.108411D+01 0.035072 0.080756 Vib (V=0) 13 0.107186D+01 0.030138 0.069396 Vib (V=0) 14 0.105573D+01 0.023551 0.054229 Vib (V=0) 15 0.105410D+01 0.022881 0.052685 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730939D+06 5.863881 13.502086 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006985 0.000007868 0.000006400 2 6 0.000006059 -0.000015292 -0.000011067 3 6 -0.000007847 0.000010017 -0.000002297 4 6 0.000002810 0.000006320 0.000002145 5 6 -0.000024091 -0.000024446 0.000011073 6 6 0.000026566 0.000011661 -0.000025703 7 1 -0.000000950 0.000003632 -0.000004902 8 1 0.000003297 0.000005033 -0.000000188 9 1 0.000001277 0.000011021 -0.000000877 10 1 -0.000002877 -0.000007292 0.000010179 11 6 0.000006489 -0.000002364 -0.000009349 12 6 -0.000000818 -0.000002741 0.000012459 13 1 -0.000000882 0.000000097 0.000001474 14 1 -0.000001841 0.000000986 0.000002785 15 1 0.000001713 -0.000002052 -0.000002213 16 1 0.000001953 -0.000001131 -0.000001387 17 16 0.000001729 -0.000000651 0.000008892 18 8 -0.000004297 0.000001921 -0.000003027 19 8 -0.000001306 -0.000002589 0.000005603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026566 RMS 0.000008803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024101 RMS 0.000003989 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02931 Eigenvalues --- 0.03437 0.03847 0.04408 0.04495 0.04933 Eigenvalues --- 0.05570 0.05671 0.08165 0.08477 0.08556 Eigenvalues --- 0.08651 0.09525 0.09725 0.09957 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14405 0.14870 Eigenvalues --- 0.15878 0.16366 0.19897 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27139 0.27828 Eigenvalues --- 0.28046 0.28222 0.30536 0.32660 0.34454 Eigenvalues --- 0.36092 0.43421 0.48659 0.64703 0.77178 Eigenvalues --- 0.78155 Angle between quadratic step and forces= 72.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065206 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82295 0.00000 0.00000 0.00003 0.00003 2.82298 R2 2.53823 -0.00001 0.00000 0.00000 0.00000 2.53823 R3 2.04812 0.00000 0.00000 -0.00002 -0.00002 2.04811 R4 2.84726 0.00000 0.00000 0.00002 0.00002 2.84728 R5 2.08748 -0.00001 0.00000 -0.00002 -0.00002 2.08746 R6 3.55451 -0.00001 0.00000 -0.00008 -0.00008 3.55444 R7 2.80692 0.00000 0.00000 0.00000 0.00000 2.80692 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.89134 0.00000 0.00000 0.00001 0.00001 2.89135 R10 2.51880 0.00000 0.00000 0.00000 0.00000 2.51880 R11 2.84947 -0.00002 0.00000 -0.00011 -0.00011 2.84936 R12 2.09377 0.00001 0.00000 0.00005 0.00005 2.09383 R13 2.73373 0.00000 0.00000 0.00000 0.00000 2.73373 R14 2.04074 0.00000 0.00000 0.00002 0.00002 2.04077 R15 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R16 2.04358 0.00000 0.00000 0.00001 0.00001 2.04359 R17 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R18 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R19 2.75193 0.00000 0.00000 0.00002 0.00002 2.75194 R20 3.20671 0.00000 0.00000 0.00001 0.00001 3.20672 A1 2.02701 0.00000 0.00000 -0.00002 -0.00002 2.02699 A2 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A3 2.18568 0.00000 0.00000 -0.00001 -0.00001 2.18568 A4 1.94080 -0.00001 0.00000 -0.00016 -0.00016 1.94064 A5 1.97856 0.00000 0.00000 0.00004 0.00004 1.97860 A6 1.82080 0.00000 0.00000 -0.00001 -0.00001 1.82079 A7 1.98308 0.00000 0.00000 -0.00003 -0.00003 1.98305 A8 1.79821 0.00000 0.00000 0.00017 0.00017 1.79838 A9 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A10 1.96574 0.00000 0.00000 0.00005 0.00005 1.96579 A11 2.13841 0.00000 0.00000 -0.00006 -0.00006 2.13835 A12 2.17896 0.00000 0.00000 0.00001 0.00001 2.17898 A13 1.95364 0.00000 0.00000 0.00000 0.00000 1.95365 A14 2.19296 0.00000 0.00000 0.00000 0.00000 2.19296 A15 2.13655 0.00000 0.00000 0.00000 0.00000 2.13655 A16 1.89152 0.00000 0.00000 0.00012 0.00012 1.89165 A17 1.99798 0.00000 0.00000 -0.00004 -0.00004 1.99794 A18 1.85266 0.00000 0.00000 -0.00010 -0.00010 1.85256 A19 2.00653 0.00000 0.00000 0.00001 0.00001 2.00654 A20 1.90237 0.00000 0.00000 -0.00002 -0.00002 1.90235 A21 1.80287 0.00000 0.00000 0.00000 0.00000 1.80287 A22 2.00905 0.00000 0.00000 0.00004 0.00004 2.00909 A23 2.19482 -0.00001 0.00000 -0.00015 -0.00015 2.19467 A24 2.07891 0.00001 0.00000 0.00011 0.00011 2.07902 A25 2.15695 0.00000 0.00000 0.00001 0.00001 2.15696 A26 2.15404 0.00000 0.00000 -0.00001 -0.00001 2.15403 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A28 2.15884 0.00000 0.00000 0.00000 0.00000 2.15884 A29 2.15424 0.00000 0.00000 0.00002 0.00002 2.15426 A30 1.97009 0.00000 0.00000 -0.00002 -0.00002 1.97007 A31 1.86129 0.00000 0.00000 0.00002 0.00002 1.86131 A32 1.68745 0.00000 0.00000 0.00004 0.00004 1.68749 A33 1.94746 0.00000 0.00000 -0.00009 -0.00009 1.94737 A34 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04353 D1 0.88457 0.00000 0.00000 0.00002 0.00002 0.88459 D2 -3.13888 0.00000 0.00000 -0.00013 -0.00013 -3.13901 D3 -1.04233 0.00000 0.00000 -0.00011 -0.00011 -1.04244 D4 -2.29492 0.00000 0.00000 0.00001 0.00001 -2.29490 D5 -0.03518 0.00000 0.00000 -0.00013 -0.00013 -0.03532 D6 2.06137 0.00000 0.00000 -0.00011 -0.00011 2.06125 D7 -0.00188 0.00000 0.00000 0.00021 0.00021 -0.00167 D8 3.10874 0.00000 0.00000 0.00027 0.00027 3.10901 D9 -3.10273 0.00000 0.00000 0.00021 0.00021 -3.10252 D10 0.00789 0.00000 0.00000 0.00027 0.00027 0.00817 D11 -0.78843 0.00000 0.00000 -0.00061 -0.00061 -0.78904 D12 2.36555 0.00000 0.00000 -0.00087 -0.00087 2.36468 D13 -3.04578 0.00000 0.00000 -0.00049 -0.00049 -3.04627 D14 0.10820 0.00000 0.00000 -0.00075 -0.00075 0.10745 D15 1.15293 0.00000 0.00000 -0.00059 -0.00059 1.15234 D16 -1.97628 0.00000 0.00000 -0.00085 -0.00085 -1.97713 D17 -0.99804 0.00000 0.00000 -0.00005 -0.00005 -0.99809 D18 1.00792 0.00000 0.00000 -0.00013 -0.00013 1.00780 D19 -3.02686 0.00000 0.00000 0.00006 0.00006 -3.02680 D20 -1.02090 0.00000 0.00000 -0.00001 -0.00001 -1.02091 D21 1.13312 0.00000 0.00000 -0.00001 -0.00001 1.13311 D22 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D23 -0.10963 0.00000 0.00000 0.00084 0.00084 -0.10879 D24 3.02386 0.00000 0.00000 0.00108 0.00108 3.02493 D25 3.01923 0.00000 0.00000 0.00111 0.00111 3.02034 D26 -0.13046 0.00000 0.00000 0.00134 0.00134 -0.12912 D27 -0.01980 0.00000 0.00000 0.00026 0.00026 -0.01953 D28 3.12974 0.00000 0.00000 0.00016 0.00016 3.12989 D29 3.13573 0.00000 0.00000 -0.00003 -0.00003 3.13570 D30 0.00208 0.00000 0.00000 -0.00014 -0.00014 0.00194 D31 0.94768 0.00000 0.00000 -0.00056 -0.00056 0.94712 D32 -3.07035 0.00000 0.00000 -0.00047 -0.00047 -3.07082 D33 -1.09358 0.00000 0.00000 -0.00056 -0.00056 -1.09414 D34 -2.18611 0.00000 0.00000 -0.00079 -0.00079 -2.18690 D35 0.07905 0.00000 0.00000 -0.00070 -0.00070 0.07835 D36 2.05581 0.00000 0.00000 -0.00078 -0.00078 2.05503 D37 -0.00098 0.00000 0.00000 -0.00009 -0.00009 -0.00107 D38 3.13973 0.00000 0.00000 0.00001 0.00001 3.13974 D39 3.13171 0.00000 0.00000 0.00017 0.00017 3.13187 D40 -0.01077 0.00000 0.00000 0.00027 0.00027 -0.01050 D41 -0.91314 0.00000 0.00000 -0.00004 -0.00004 -0.91319 D42 2.25722 0.00000 0.00000 -0.00010 -0.00010 2.25712 D43 3.10964 0.00000 0.00000 -0.00011 -0.00011 3.10953 D44 -0.00319 0.00000 0.00000 -0.00016 -0.00016 -0.00335 D45 1.09589 0.00000 0.00000 -0.00010 -0.00010 1.09579 D46 -2.01694 0.00000 0.00000 -0.00015 -0.00015 -2.01709 D47 1.10924 0.00000 0.00000 -0.00008 -0.00008 1.10916 D48 -0.92475 0.00000 0.00000 -0.00017 -0.00017 -0.92492 D49 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D50 -0.06849 0.00000 0.00000 0.00021 0.00021 -0.06828 D51 1.86680 0.00000 0.00000 0.00023 0.00023 1.86703 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 15:02:27 2017.