Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8936. 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 15-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_exo_min.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.31118 2.3716 0. C -2.10505 1.28353 -1.00273 C -1.36772 3.7001 -1.7723 C -1.94063 3.60517 -0.38081 H -2.77274 2.12209 0.94835 H -2.04569 4.50516 0.20669 H -1.09283 4.72349 -2.09616 H -2.42699 0.28994 -0.64295 C -0.24346 2.67056 -1.90251 C -0.69991 1.30269 -1.54653 C 0.0276 0.19212 -1.69446 C 0.98948 3.00357 -2.28412 H 1.03248 0.18712 -2.09223 H -0.32153 -0.79323 -1.424 H 1.80031 2.29344 -2.3738 H 1.28239 4.01334 -2.53706 O -2.38254 3.31068 -2.72704 S -3.13944 1.81158 -2.48188 O -2.91493 0.90846 -3.60199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 estimate D2E/DX2 ! ! R2 R(1,4) 1.3431 estimate D2E/DX2 ! ! R3 R(1,5) 1.0838 estimate D2E/DX2 ! ! R4 R(2,8) 1.1047 estimate D2E/DX2 ! ! R5 R(2,10) 1.5068 estimate D2E/DX2 ! ! R6 R(2,18) 1.8806 estimate D2E/DX2 ! ! R7 R(3,4) 1.5078 estimate D2E/DX2 ! ! R8 R(3,7) 1.1081 estimate D2E/DX2 ! ! R9 R(3,9) 1.53 estimate D2E/DX2 ! ! R10 R(3,17) 1.4467 estimate D2E/DX2 ! ! R11 R(4,6) 1.0799 estimate D2E/DX2 ! ! R12 R(9,10) 1.4853 estimate D2E/DX2 ! ! R13 R(9,12) 1.3329 estimate D2E/DX2 ! ! R14 R(10,11) 1.3359 estimate D2E/DX2 ! ! R15 R(11,13) 1.0808 estimate D2E/DX2 ! ! R16 R(11,14) 1.0798 estimate D2E/DX2 ! ! R17 R(12,15) 1.0816 estimate D2E/DX2 ! ! R18 R(12,16) 1.0814 estimate D2E/DX2 ! ! R19 R(17,18) 1.6971 estimate D2E/DX2 ! ! R20 R(18,19) 1.4563 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.1384 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.5804 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2408 estimate D2E/DX2 ! ! A4 A(1,2,8) 113.3454 estimate D2E/DX2 ! ! A5 A(1,2,10) 111.2005 estimate D2E/DX2 ! ! A6 A(1,2,18) 104.3311 estimate D2E/DX2 ! ! A7 A(8,2,10) 113.6242 estimate D2E/DX2 ! ! A8 A(8,2,18) 110.3908 estimate D2E/DX2 ! ! A9 A(10,2,18) 103.032 estimate D2E/DX2 ! ! A10 A(4,3,7) 114.9698 estimate D2E/DX2 ! ! A11 A(4,3,9) 108.3835 estimate D2E/DX2 ! ! A12 A(4,3,17) 108.9988 estimate D2E/DX2 ! ! A13 A(7,3,9) 114.4767 estimate D2E/DX2 ! ! A14 A(7,3,17) 103.282 estimate D2E/DX2 ! ! A15 A(9,3,17) 106.1498 estimate D2E/DX2 ! ! A16 A(1,4,3) 115.1065 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.7559 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1145 estimate D2E/DX2 ! ! A19 A(3,9,10) 111.931 estimate D2E/DX2 ! ! A20 A(3,9,12) 122.4082 estimate D2E/DX2 ! ! A21 A(10,9,12) 125.6591 estimate D2E/DX2 ! ! A22 A(2,10,9) 112.6298 estimate D2E/DX2 ! ! A23 A(2,10,11) 122.4964 estimate D2E/DX2 ! ! A24 A(9,10,11) 124.8702 estimate D2E/DX2 ! ! A25 A(10,11,13) 123.4338 estimate D2E/DX2 ! ! A26 A(10,11,14) 123.6978 estimate D2E/DX2 ! ! A27 A(13,11,14) 112.8671 estimate D2E/DX2 ! ! A28 A(9,12,15) 123.584 estimate D2E/DX2 ! ! A29 A(9,12,16) 123.4222 estimate D2E/DX2 ! ! A30 A(15,12,16) 112.9938 estimate D2E/DX2 ! ! A31 A(3,17,18) 117.0824 estimate D2E/DX2 ! ! A32 A(2,18,17) 96.6804 estimate D2E/DX2 ! ! A33 A(2,18,19) 110.2454 estimate D2E/DX2 ! ! A34 A(17,18,19) 111.5879 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -179.8786 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 50.6595 estimate D2E/DX2 ! ! D3 D(4,1,2,18) -59.75 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -2.0695 estimate D2E/DX2 ! ! D5 D(5,1,2,10) -131.5315 estimate D2E/DX2 ! ! D6 D(5,1,2,18) 118.059 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0785 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 178.1489 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -177.7228 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.5047 estimate D2E/DX2 ! ! D11 D(1,2,10,9) -45.1763 estimate D2E/DX2 ! ! D12 D(1,2,10,11) 135.4808 estimate D2E/DX2 ! ! D13 D(8,2,10,9) -174.4908 estimate D2E/DX2 ! ! D14 D(8,2,10,11) 6.1663 estimate D2E/DX2 ! ! D15 D(18,2,10,9) 66.0646 estimate D2E/DX2 ! ! D16 D(18,2,10,11) -113.2783 estimate D2E/DX2 ! ! D17 D(1,2,18,17) 57.7404 estimate D2E/DX2 ! ! D18 D(1,2,18,19) 173.7191 estimate D2E/DX2 ! ! D19 D(8,2,18,17) 179.8341 estimate D2E/DX2 ! ! D20 D(8,2,18,19) -64.1872 estimate D2E/DX2 ! ! D21 D(10,2,18,17) -58.5069 estimate D2E/DX2 ! ! D22 D(10,2,18,19) 57.4718 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 178.134 estimate D2E/DX2 ! ! D24 D(7,3,4,6) -0.2195 estimate D2E/DX2 ! ! D25 D(9,3,4,1) -52.3437 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 129.3028 estimate D2E/DX2 ! ! D27 D(17,3,4,1) 62.7702 estimate D2E/DX2 ! ! D28 D(17,3,4,6) -115.5833 estimate D2E/DX2 ! ! D29 D(4,3,9,10) 54.2977 estimate D2E/DX2 ! ! D30 D(4,3,9,12) -125.2488 estimate D2E/DX2 ! ! D31 D(7,3,9,10) -175.9061 estimate D2E/DX2 ! ! D32 D(7,3,9,12) 4.5474 estimate D2E/DX2 ! ! D33 D(17,3,9,10) -62.6634 estimate D2E/DX2 ! ! D34 D(17,3,9,12) 117.79 estimate D2E/DX2 ! ! D35 D(4,3,17,18) -53.0039 estimate D2E/DX2 ! ! D36 D(7,3,17,18) -175.6881 estimate D2E/DX2 ! ! D37 D(9,3,17,18) 63.5443 estimate D2E/DX2 ! ! D38 D(3,9,10,2) -6.2667 estimate D2E/DX2 ! ! D39 D(3,9,10,11) 173.0578 estimate D2E/DX2 ! ! D40 D(12,9,10,2) 173.2621 estimate D2E/DX2 ! ! D41 D(12,9,10,11) -7.4134 estimate D2E/DX2 ! ! D42 D(3,9,12,15) 179.4222 estimate D2E/DX2 ! ! D43 D(3,9,12,16) -0.6229 estimate D2E/DX2 ! ! D44 D(10,9,12,15) -0.0601 estimate D2E/DX2 ! ! D45 D(10,9,12,16) 179.8947 estimate D2E/DX2 ! ! D46 D(2,10,11,13) 179.3453 estimate D2E/DX2 ! ! D47 D(2,10,11,14) -1.0888 estimate D2E/DX2 ! ! D48 D(9,10,11,13) 0.0846 estimate D2E/DX2 ! ! D49 D(9,10,11,14) 179.6505 estimate D2E/DX2 ! ! D50 D(3,17,18,2) -3.9028 estimate D2E/DX2 ! ! D51 D(3,17,18,19) -118.8028 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 -2.311178 2.371601 0.000000 2 6 0 -2.105053 1.283529 -1.002733 3 6 0 -1.367719 3.700097 -1.772299 4 6 0 -1.940626 3.605166 -0.380812 5 1 0 -2.772736 2.122088 0.948348 6 1 0 -2.045687 4.505164 0.206687 7 1 0 -1.092829 4.723488 -2.096155 8 1 0 -2.426985 0.289940 -0.642953 9 6 0 -0.243456 2.670555 -1.902510 10 6 0 -0.699905 1.302686 -1.546530 11 6 0 0.027603 0.192120 -1.694458 12 6 0 0.989481 3.003568 -2.284115 13 1 0 1.032485 0.187115 -2.092232 14 1 0 -0.321532 -0.793230 -1.423997 15 1 0 1.800311 2.293443 -2.373798 16 1 0 1.282392 4.013341 -2.537061 17 8 0 -2.382535 3.310678 -2.727039 18 16 0 -3.139440 1.811577 -2.481881 19 8 0 -2.914927 0.908457 -3.601991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493942 0.000000 3 C 2.407501 2.641154 0.000000 4 C 1.343134 2.409112 1.507803 0.000000 5 H 1.083816 2.226140 3.444721 2.158378 0.000000 6 H 2.159930 3.441679 2.241464 1.079902 2.599560 7 H 3.377812 3.748798 1.108051 2.216259 4.342622 8 H 2.181768 1.104672 3.745215 3.360950 2.451234 9 C 2.825667 2.489776 1.529993 2.463625 3.850385 10 C 2.475992 1.506825 2.498905 2.863512 3.345514 11 C 3.618179 2.493567 3.776094 4.153128 4.307099 12 C 4.063362 3.765185 2.510677 3.545421 5.037867 13 H 4.508824 3.497610 4.266659 4.842667 5.241083 14 H 4.000327 2.769718 4.626641 4.801623 4.487260 15 H 4.748196 4.260471 3.518081 4.437028 5.654978 16 H 4.695288 4.613114 2.775981 3.899213 5.671770 17 O 2.885082 2.675736 1.446730 2.405574 3.882457 18 S 2.675701 1.880604 2.684960 3.011413 3.463721 19 O 3.934418 2.748221 3.678978 4.312481 4.711550 6 7 8 9 10 6 H 0.000000 7 H 2.501736 0.000000 8 H 4.316873 4.852640 0.000000 9 C 3.326039 2.230127 3.467219 0.000000 10 C 3.891114 3.486884 2.196568 1.485306 0.000000 11 C 5.149294 4.685085 2.672122 2.501879 1.335855 12 C 4.203704 2.707299 4.661484 1.332912 2.508198 13 H 5.779768 5.009556 3.752188 2.798481 2.131540 14 H 5.805585 5.610782 2.493235 3.497553 2.133318 15 H 5.132476 3.788465 4.987974 2.131035 2.813726 16 H 4.341216 2.518011 5.586666 2.129305 3.501186 17 O 3.185437 2.014296 3.670184 2.380182 2.873478 18 S 3.959811 3.580032 2.490909 3.075750 2.661801 19 O 5.310170 4.487989 3.062117 3.623531 3.047402 11 12 13 14 15 11 C 0.000000 12 C 3.029380 0.000000 13 H 1.080758 2.823309 0.000000 14 H 1.079796 4.107826 1.800271 0.000000 15 H 2.831882 1.081557 2.259525 3.864180 0.000000 16 H 4.109283 1.081397 3.860095 5.187929 1.803592 17 O 4.074358 3.414819 4.671401 4.773648 4.319230 18 S 3.643191 4.302086 4.493958 3.980546 4.964375 19 O 3.579148 4.622844 4.287396 3.790131 5.065581 16 17 18 19 16 H 0.000000 17 O 3.736511 0.000000 18 S 4.939981 1.697148 0.000000 19 O 5.328401 2.611445 1.456255 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 0.209449 -1.058928 1.680038 2 6 0 0.473146 0.322653 1.176491 3 6 0 -0.620148 -1.337236 -0.562812 4 6 0 -0.345616 -1.912190 0.803764 5 1 0 0.506490 -1.307329 2.692322 6 1 0 -0.575203 -2.950326 0.992848 7 1 0 -1.048061 -2.051823 -1.293586 8 1 0 0.931410 0.984312 1.933130 9 6 0 -1.425547 -0.047794 -0.390902 10 6 0 -0.752848 0.908489 0.525140 11 6 0 -1.158836 2.160249 0.754878 12 6 0 -2.593787 0.151484 -1.000948 13 1 0 -2.029448 2.598966 0.288403 14 1 0 -0.657872 2.838211 1.429683 15 1 0 -3.182958 1.051165 -0.885981 16 1 0 -3.050578 -0.570803 -1.663567 17 8 0 0.633915 -0.950251 -1.171579 18 16 0 1.645519 0.074021 -0.272782 19 8 0 1.873965 1.338117 -0.958751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3837676 1.1049581 0.9446196 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 352.2581517651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312791272711E-01 A.U. after 20 cycles NFock= 19 Conv=0.36D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17063 -1.11554 -1.03784 -1.01260 -0.98612 Alpha occ. eigenvalues -- -0.90366 -0.86633 -0.79985 -0.78353 -0.71141 Alpha occ. eigenvalues -- -0.64608 -0.63810 -0.61233 -0.59998 -0.55746 Alpha occ. eigenvalues -- -0.54888 -0.52857 -0.52062 -0.50526 -0.49052 Alpha occ. eigenvalues -- -0.47399 -0.47028 -0.45328 -0.43460 -0.41151 Alpha occ. eigenvalues -- -0.39833 -0.38808 -0.36080 -0.31892 Alpha virt. eigenvalues -- -0.01149 -0.00257 0.01725 0.03282 0.04376 Alpha virt. eigenvalues -- 0.06285 0.11244 0.11639 0.12705 0.13455 Alpha virt. eigenvalues -- 0.13551 0.14766 0.18200 0.18866 0.20057 Alpha virt. eigenvalues -- 0.20228 0.20350 0.20399 0.20701 0.20971 Alpha virt. eigenvalues -- 0.21237 0.21344 0.22105 0.22351 0.22940 Alpha virt. eigenvalues -- 0.23388 0.23519 0.26930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.085446 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.419119 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.839824 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.260373 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850727 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834280 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820671 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.038302 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.922126 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.356928 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320766 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.837163 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838985 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838993 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842758 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.575334 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.825082 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.642637 Mulliken charges: 1 1 C -0.085446 2 C -0.419119 3 C 0.160176 4 C -0.260373 5 H 0.149273 6 H 0.165720 7 H 0.149513 8 H 0.179329 9 C -0.038302 10 C 0.077874 11 C -0.356928 12 C -0.320766 13 H 0.162837 14 H 0.161015 15 H 0.161007 16 H 0.157242 17 O -0.575334 18 S 1.174918 19 O -0.642637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063828 2 C -0.239790 3 C 0.309689 4 C -0.094653 9 C -0.038302 10 C 0.077874 11 C -0.033076 12 C -0.002517 17 O -0.575334 18 S 1.174918 19 O -0.642637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2358 Y= -1.5265 Z= 3.5318 Tot= 4.0412 N-N= 3.522581517651D+02 E-N=-6.325624002664D+02 KE=-3.452628844247D+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 -0.002589729 -0.000097368 -0.002470449 2 6 0.000060068 -0.000685677 -0.000875722 3 6 0.003990092 -0.003837072 -0.005853234 4 6 -0.002733890 -0.000706178 0.000994416 5 1 0.001214395 -0.000101960 0.000135314 6 1 0.000878402 -0.000007610 0.000304187 7 1 -0.000228627 -0.000002114 -0.000132952 8 1 0.000748460 -0.000268050 -0.000681652 9 6 0.000483404 -0.000083995 0.001131348 10 6 0.002175760 -0.000430213 0.001852103 11 6 0.000850209 0.000553091 0.001631948 12 6 -0.000048617 0.000715641 0.000443086 13 1 -0.000298067 -0.000005612 -0.000797595 14 1 -0.000414557 -0.000110870 -0.000565736 15 1 -0.000184351 -0.000209187 -0.000333434 16 1 -0.000010371 -0.000196123 -0.000155891 17 8 -0.001051728 0.005616755 0.002271223 18 16 -0.005996718 -0.001186511 -0.001084234 19 8 0.003155866 0.001043051 0.004187272 ------------------------------------------------------------------- Cartesian Forces: Max 0.005996718 RMS 0.001929236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005513646 RMS 0.001143830 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 --- 0.00851 0.01182 0.01264 0.01320 0.01774 Eigenvalues --- 0.01932 0.02065 0.02937 0.02937 0.02976 Eigenvalues --- 0.02976 0.04897 0.05086 0.05291 0.06775 Eigenvalues --- 0.07939 0.08223 0.10493 0.11684 0.12663 Eigenvalues --- 0.14284 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18088 0.20701 0.21623 Eigenvalues --- 0.24997 0.24999 0.28038 0.28953 0.29905 Eigenvalues --- 0.31047 0.32005 0.32807 0.33171 0.34172 Eigenvalues --- 0.35537 0.35807 0.35826 0.35903 0.36006 Eigenvalues --- 0.36019 0.37149 0.51638 0.58144 0.58823 Eigenvalues --- 0.93200 RFO step: Lambda=-1.41955937D-03 EMin= 8.51417170D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02513582 RMS(Int)= 0.00063346 Iteration 2 RMS(Cart)= 0.00063053 RMS(Int)= 0.00013129 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00013129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82314 -0.00163 0.00000 -0.00521 -0.00512 2.81802 R2 2.53816 -0.00056 0.00000 -0.00067 -0.00067 2.53749 R3 2.04811 -0.00038 0.00000 -0.00105 -0.00105 2.04706 R4 2.08753 -0.00020 0.00000 -0.00060 -0.00060 2.08693 R5 2.84749 0.00133 0.00000 0.00355 0.00354 2.85103 R6 3.55383 -0.00055 0.00000 0.00081 0.00088 3.55471 R7 2.84934 0.00157 0.00000 0.00576 0.00567 2.85500 R8 2.09391 -0.00002 0.00000 -0.00006 -0.00006 2.09385 R9 2.89127 0.00001 0.00000 -0.00124 -0.00128 2.88999 R10 2.73392 -0.00120 0.00000 -0.00411 -0.00415 2.72977 R11 2.04072 0.00007 0.00000 0.00020 0.00020 2.04092 R12 2.80682 -0.00013 0.00000 -0.00247 -0.00254 2.80428 R13 2.51884 -0.00013 0.00000 -0.00023 -0.00023 2.51861 R14 2.52440 -0.00032 0.00000 -0.00055 -0.00055 2.52385 R15 2.04234 0.00002 0.00000 0.00005 0.00005 2.04238 R16 2.04052 0.00009 0.00000 0.00026 0.00026 2.04078 R17 2.04385 0.00003 0.00000 0.00007 0.00007 2.04392 R18 2.04354 -0.00015 0.00000 -0.00042 -0.00042 2.04313 R19 3.20714 0.00256 0.00000 0.00815 0.00821 3.21535 R20 2.75192 -0.00338 0.00000 -0.00362 -0.00362 2.74830 A1 2.02700 0.00033 0.00000 -0.00090 -0.00120 2.02579 A2 2.06962 -0.00014 0.00000 0.00139 0.00096 2.07058 A3 2.18586 -0.00015 0.00000 0.00132 0.00089 2.18676 A4 1.97825 0.00075 0.00000 0.00585 0.00576 1.98401 A5 1.94082 -0.00015 0.00000 -0.00154 -0.00144 1.93938 A6 1.82092 -0.00204 0.00000 -0.00628 -0.00626 1.81467 A7 1.98312 -0.00085 0.00000 -0.01010 -0.01008 1.97303 A8 1.92668 0.00013 0.00000 0.00020 0.00032 1.92700 A9 1.79825 0.00219 0.00000 0.01285 0.01271 1.81096 A10 2.00660 0.00051 0.00000 -0.00215 -0.00218 2.00442 A11 1.89165 -0.00072 0.00000 0.00103 0.00111 1.89276 A12 1.90239 -0.00184 0.00000 -0.01921 -0.01941 1.88297 A13 1.99800 -0.00013 0.00000 -0.00007 -0.00009 1.99790 A14 1.80261 -0.00062 0.00000 -0.00362 -0.00364 1.79897 A15 1.85266 0.00294 0.00000 0.02489 0.02488 1.87755 A16 2.00899 0.00015 0.00000 -0.00049 -0.00063 2.00836 A17 2.19485 0.00006 0.00000 0.00122 0.00123 2.19609 A18 2.07894 -0.00019 0.00000 -0.00030 -0.00029 2.07865 A19 1.95356 0.00019 0.00000 0.00099 0.00075 1.95431 A20 2.13643 -0.00030 0.00000 -0.00132 -0.00120 2.13523 A21 2.19316 0.00011 0.00000 0.00031 0.00044 2.19360 A22 1.96576 -0.00010 0.00000 0.00011 -0.00018 1.96558 A23 2.13797 0.00030 0.00000 0.00078 0.00079 2.13876 A24 2.17940 -0.00021 0.00000 -0.00116 -0.00116 2.17824 A25 2.15433 -0.00003 0.00000 -0.00009 -0.00032 2.15401 A26 2.15893 -0.00013 0.00000 -0.00077 -0.00099 2.15794 A27 1.96990 0.00017 0.00000 0.00110 0.00087 1.97078 A28 2.15695 -0.00029 0.00000 -0.00179 -0.00182 2.15513 A29 2.15412 0.00023 0.00000 0.00141 0.00138 2.15550 A30 1.97211 0.00006 0.00000 0.00037 0.00034 1.97245 A31 2.04347 -0.00113 0.00000 -0.00351 -0.00401 2.03947 A32 1.68739 0.00048 0.00000 0.00112 0.00069 1.68808 A33 1.92415 -0.00496 0.00000 -0.03982 -0.03994 1.88420 A34 1.94758 -0.00070 0.00000 -0.01472 -0.01511 1.93247 D1 -3.13947 -0.00069 0.00000 -0.02081 -0.02078 3.12293 D2 0.88417 -0.00002 0.00000 -0.01048 -0.01048 0.87369 D3 -1.04283 -0.00144 0.00000 -0.02143 -0.02132 -1.06415 D4 -0.03612 0.00036 0.00000 0.02816 0.02814 -0.00798 D5 -2.29566 0.00103 0.00000 0.03849 0.03844 -2.25722 D6 2.06052 -0.00039 0.00000 0.02753 0.02761 2.08813 D7 -0.00137 0.00021 0.00000 0.02616 0.02615 0.02478 D8 3.10928 0.00103 0.00000 0.04292 0.04287 -3.13103 D9 -3.10185 -0.00092 0.00000 -0.02648 -0.02646 -3.12831 D10 0.00881 -0.00010 0.00000 -0.00973 -0.00974 -0.00093 D11 -0.78848 -0.00029 0.00000 -0.02569 -0.02576 -0.81424 D12 2.36459 0.00019 0.00000 -0.00127 -0.00128 2.36331 D13 -3.04544 -0.00046 0.00000 -0.02378 -0.02389 -3.06932 D14 0.10762 0.00002 0.00000 0.00064 0.00060 0.10822 D15 1.15304 -0.00157 0.00000 -0.02698 -0.02707 1.12598 D16 -1.97708 -0.00109 0.00000 -0.00256 -0.00258 -1.97966 D17 1.00776 0.00147 0.00000 -0.01775 -0.01781 0.98995 D18 3.03197 -0.00062 0.00000 -0.04592 -0.04579 2.98618 D19 3.13870 0.00121 0.00000 -0.01442 -0.01450 3.12419 D20 -1.12028 -0.00088 0.00000 -0.04259 -0.04248 -1.16276 D21 -1.02114 0.00155 0.00000 -0.01878 -0.01885 -1.03999 D22 1.00307 -0.00055 0.00000 -0.04694 -0.04683 0.95624 D23 3.10903 0.00010 0.00000 -0.01406 -0.01408 3.09495 D24 -0.00383 -0.00066 0.00000 -0.02965 -0.02963 -0.03346 D25 -0.91357 -0.00029 0.00000 -0.01500 -0.01501 -0.92857 D26 2.25676 -0.00105 0.00000 -0.03060 -0.03055 2.22621 D27 1.09555 0.00183 0.00000 0.00482 0.00466 1.10021 D28 -2.01731 0.00107 0.00000 -0.01077 -0.01089 -2.02820 D29 0.94767 -0.00026 0.00000 -0.02108 -0.02108 0.92660 D30 -2.18600 -0.00051 0.00000 -0.01968 -0.01970 -2.20571 D31 -3.07014 -0.00029 0.00000 -0.02318 -0.02316 -3.09330 D32 0.07937 -0.00054 0.00000 -0.02177 -0.02179 0.05758 D33 -1.09368 0.00071 0.00000 -0.01218 -0.01201 -1.10569 D34 2.05582 0.00046 0.00000 -0.01077 -0.01063 2.04519 D35 -0.92509 -0.00061 0.00000 -0.04738 -0.04719 -0.97229 D36 -3.06634 0.00006 0.00000 -0.03320 -0.03322 -3.09955 D37 1.10906 -0.00081 0.00000 -0.04252 -0.04265 1.06641 D38 -0.10938 -0.00013 0.00000 0.03477 0.03478 -0.07460 D39 3.02043 -0.00062 0.00000 0.00967 0.00965 3.03008 D40 3.02399 0.00013 0.00000 0.03330 0.03334 3.05733 D41 -0.12939 -0.00036 0.00000 0.00820 0.00821 -0.12117 D42 3.13151 0.00048 0.00000 0.01009 0.01011 -3.14157 D43 -0.01087 -0.00001 0.00000 -0.00583 -0.00581 -0.01669 D44 -0.00105 0.00020 0.00000 0.01169 0.01167 0.01063 D45 3.13976 -0.00030 0.00000 -0.00423 -0.00425 3.13551 D46 3.13017 -0.00099 0.00000 -0.03713 -0.03716 3.09301 D47 -0.01900 0.00032 0.00000 0.00522 0.00519 -0.01381 D48 0.00148 -0.00045 0.00000 -0.00967 -0.00964 -0.00816 D49 3.13549 0.00085 0.00000 0.03269 0.03271 -3.11498 D50 -0.06812 -0.00003 0.00000 0.04858 0.04863 -0.01949 D51 -2.07350 0.00551 0.00000 0.09724 0.09722 -1.97628 Item Value Threshold Converged? Maximum Force 0.005514 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.170303 0.001800 NO RMS Displacement 0.025261 0.001200 NO Predicted change in Energy=-7.395596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335215 2.368673 -0.008503 2 6 0 -2.114497 1.284679 -1.008512 3 6 0 -1.368849 3.698591 -1.769830 4 6 0 -1.944535 3.599523 -0.376527 5 1 0 -2.779623 2.112229 0.945534 6 1 0 -2.021141 4.493314 0.224880 7 1 0 -1.090700 4.723204 -2.086859 8 1 0 -2.432518 0.286775 -0.658293 9 6 0 -0.247534 2.667427 -1.904576 10 6 0 -0.698236 1.304606 -1.528111 11 6 0 0.032321 0.195022 -1.665390 12 6 0 0.979967 2.997254 -2.305559 13 1 0 1.031832 0.187551 -2.076500 14 1 0 -0.323484 -0.791326 -1.406980 15 1 0 1.786314 2.283601 -2.407319 16 1 0 1.268946 4.003089 -2.577093 17 8 0 -2.408117 3.337713 -2.705973 18 16 0 -3.142466 1.818003 -2.490832 19 8 0 -2.824806 0.931456 -3.599086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491234 0.000000 3 C 2.409318 2.638668 0.000000 4 C 1.342781 2.405576 1.510802 0.000000 5 H 1.083259 2.223855 3.446742 2.158068 0.000000 6 H 2.160373 3.438795 2.244089 1.080010 2.600808 7 H 3.378194 3.746258 1.108019 2.217416 4.343393 8 H 2.183116 1.104356 3.742645 3.360330 2.454593 9 C 2.835975 2.490074 1.529315 2.466485 3.852642 10 C 2.474095 1.508700 2.497862 2.854128 3.332169 11 C 3.615973 2.495530 3.774809 4.142434 4.289480 12 C 4.081912 3.767088 2.509147 3.554800 5.048504 13 H 4.513414 3.499096 4.264355 4.836344 5.231087 14 H 3.998549 2.770614 4.624263 4.792618 4.471865 15 H 4.769544 4.262725 3.516197 4.446909 5.667342 16 H 4.717939 4.614964 2.775312 3.915587 5.689918 17 O 2.867175 2.680025 1.444532 2.389512 3.869539 18 S 2.667742 1.881070 2.683686 3.013160 3.467973 19 O 3.898406 2.709313 3.622571 4.275317 4.695725 6 7 8 9 10 6 H 0.000000 7 H 2.502540 0.000000 8 H 4.317893 4.850070 0.000000 9 C 3.318754 2.229434 3.463362 0.000000 10 C 3.871810 3.486121 2.190958 1.483960 0.000000 11 C 5.124953 4.684362 2.664225 2.499663 1.335566 12 C 4.200948 2.704514 4.658887 1.332791 2.507159 13 H 5.758176 5.007734 3.744713 2.795732 2.131121 14 H 5.785536 5.609001 2.484122 3.495188 2.132614 15 H 5.129134 3.785705 4.984470 2.129932 2.811480 16 H 4.349258 2.515318 5.585125 2.129786 3.500283 17 O 3.174124 2.009596 3.674480 2.399924 2.905955 18 S 3.973632 3.579543 2.491361 3.073409 2.676690 19 O 5.287289 4.435235 3.036077 3.539390 2.991735 11 12 13 14 15 11 C 0.000000 12 C 3.026607 0.000000 13 H 1.080782 2.819501 0.000000 14 H 1.079933 4.106064 1.800927 0.000000 15 H 2.826501 1.081597 2.252134 3.860971 0.000000 16 H 4.106314 1.081177 3.855534 5.185693 1.803644 17 O 4.112791 3.428608 4.706698 4.804377 4.335158 18 S 3.659876 4.291784 4.500534 3.991239 4.951426 19 O 3.527703 4.518521 4.212520 3.745653 4.950861 16 17 18 19 16 H 0.000000 17 O 3.739001 0.000000 18 S 4.923677 1.701491 0.000000 19 O 5.219023 2.600260 1.454338 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 0.289637 -1.037592 1.680464 2 6 0 0.475860 0.350825 1.169194 3 6 0 -0.559492 -1.361471 -0.550880 4 6 0 -0.252221 -1.915291 0.820758 5 1 0 0.584543 -1.259709 2.698867 6 1 0 -0.464633 -2.953826 1.027519 7 1 0 -0.963208 -2.100060 -1.271440 8 1 0 0.906505 1.043529 1.913714 9 6 0 -1.415564 -0.105135 -0.384861 10 6 0 -0.792231 0.873242 0.540543 11 6 0 -1.256598 2.103280 0.775290 12 6 0 -2.583992 0.048817 -1.007281 13 1 0 -2.138934 2.507243 0.299490 14 1 0 -0.774271 2.809012 1.435257 15 1 0 -3.204016 0.928934 -0.903277 16 1 0 -3.003218 -0.686462 -1.680006 17 8 0 0.688894 -0.961591 -1.157759 18 16 0 1.646170 0.144729 -0.288997 19 8 0 1.721871 1.418544 -0.986683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3762249 1.1154265 0.9534590 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 352.6589959831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 0.002651 -0.003981 -0.023410 Ang= 2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321119968442E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.001094666 0.000383311 0.000708061 2 6 -0.000844019 -0.000800857 -0.000750751 3 6 0.001861711 -0.001682010 -0.003260861 4 6 -0.000930074 0.000024639 0.001428575 5 1 -0.000252468 0.000222991 -0.000093554 6 1 -0.000082026 0.000016382 -0.000180482 7 1 0.000258703 0.000162529 -0.000020407 8 1 0.000061556 -0.000301543 -0.000398802 9 6 -0.000723461 0.000706070 0.001459173 10 6 0.000113596 -0.000415009 -0.000396180 11 6 -0.000228701 -0.000238355 -0.000512860 12 6 -0.000104930 0.000510639 -0.000624523 13 1 0.000163708 0.000093436 0.000430949 14 1 0.000098517 0.000022236 0.000388645 15 1 0.000076154 -0.000107009 0.000154726 16 1 0.000024876 -0.000059178 0.000053052 17 8 -0.000892814 0.002657523 0.001342288 18 16 -0.000363217 -0.000273417 0.000335495 19 8 0.000668223 -0.000922378 -0.000062544 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260861 RMS 0.000841339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343771 RMS 0.000374489 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.33D-04 DEPred=-7.40D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.0454D-01 6.4672D-01 Trust test= 1.13D+00 RLast= 2.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00760 0.01131 0.01260 0.01413 0.01775 Eigenvalues --- 0.01908 0.02066 0.02937 0.02972 0.02976 Eigenvalues --- 0.03183 0.04928 0.05136 0.05316 0.06942 Eigenvalues --- 0.07968 0.08186 0.10639 0.11010 0.11865 Eigenvalues --- 0.14063 0.15994 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.18051 0.20676 0.21455 Eigenvalues --- 0.24978 0.25019 0.28230 0.28925 0.29879 Eigenvalues --- 0.31138 0.32061 0.32815 0.33176 0.34073 Eigenvalues --- 0.35539 0.35808 0.35825 0.35903 0.36008 Eigenvalues --- 0.36019 0.37073 0.51598 0.58151 0.58832 Eigenvalues --- 0.93831 RFO step: Lambda=-2.40557678D-04 EMin= 7.59875017D-03 Quartic linear search produced a step of 0.19879. Iteration 1 RMS(Cart)= 0.02127327 RMS(Int)= 0.00023517 Iteration 2 RMS(Cart)= 0.00025948 RMS(Int)= 0.00008389 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81802 0.00081 -0.00102 0.00403 0.00304 2.82106 R2 2.53749 -0.00015 -0.00013 0.00024 0.00012 2.53761 R3 2.04706 -0.00003 -0.00021 -0.00007 -0.00028 2.04678 R4 2.08693 0.00013 -0.00012 0.00048 0.00036 2.08729 R5 2.85103 0.00017 0.00070 -0.00066 0.00001 2.85104 R6 3.55471 -0.00048 0.00018 -0.00131 -0.00108 3.55363 R7 2.85500 0.00133 0.00113 0.00468 0.00579 2.86079 R8 2.09385 0.00022 -0.00001 0.00081 0.00080 2.09465 R9 2.88999 -0.00089 -0.00025 -0.00286 -0.00314 2.88685 R10 2.72977 -0.00034 -0.00083 -0.00188 -0.00273 2.72704 R11 2.04092 -0.00008 0.00004 -0.00028 -0.00024 2.04069 R12 2.80428 0.00061 -0.00051 0.00160 0.00103 2.80531 R13 2.51861 0.00021 -0.00005 0.00043 0.00038 2.51899 R14 2.52385 0.00009 -0.00011 0.00020 0.00009 2.52395 R15 2.04238 -0.00001 0.00001 -0.00005 -0.00004 2.04235 R16 2.04078 0.00004 0.00005 0.00012 0.00018 2.04095 R17 2.04392 0.00011 0.00001 0.00037 0.00039 2.04431 R18 2.04313 -0.00006 -0.00008 -0.00019 -0.00027 2.04285 R19 3.21535 0.00134 0.00163 0.00372 0.00539 3.22074 R20 2.74830 0.00076 -0.00072 0.00109 0.00037 2.74867 A1 2.02579 0.00009 -0.00024 0.00101 0.00065 2.02645 A2 2.07058 0.00013 0.00019 0.00086 0.00099 2.07157 A3 2.18676 -0.00022 0.00018 -0.00174 -0.00162 2.18514 A4 1.98401 0.00029 0.00115 0.00447 0.00559 1.98960 A5 1.93938 -0.00039 -0.00029 -0.00544 -0.00567 1.93371 A6 1.81467 -0.00013 -0.00124 0.00522 0.00393 1.81860 A7 1.97303 -0.00005 -0.00200 -0.00160 -0.00361 1.96943 A8 1.92700 -0.00002 0.00006 -0.00140 -0.00126 1.92575 A9 1.81096 0.00028 0.00253 -0.00116 0.00127 1.81223 A10 2.00442 0.00004 -0.00043 -0.00081 -0.00125 2.00317 A11 1.89276 -0.00042 0.00022 -0.00143 -0.00112 1.89164 A12 1.88297 -0.00031 -0.00386 -0.00791 -0.01193 1.87105 A13 1.99790 0.00007 -0.00002 -0.00105 -0.00112 1.99678 A14 1.79897 -0.00012 -0.00072 0.00070 0.00002 1.79899 A15 1.87755 0.00080 0.00495 0.01109 0.01601 1.89356 A16 2.00836 0.00001 -0.00013 -0.00093 -0.00117 2.00719 A17 2.19609 0.00011 0.00025 0.00122 0.00150 2.19759 A18 2.07865 -0.00012 -0.00006 -0.00040 -0.00043 2.07823 A19 1.95431 0.00039 0.00015 0.00346 0.00347 1.95778 A20 2.13523 -0.00055 -0.00024 -0.00338 -0.00355 2.13168 A21 2.19360 0.00016 0.00009 -0.00007 0.00009 2.19369 A22 1.96558 -0.00014 -0.00004 -0.00148 -0.00169 1.96389 A23 2.13876 -0.00011 0.00016 0.00008 0.00027 2.13903 A24 2.17824 0.00025 -0.00023 0.00193 0.00172 2.17996 A25 2.15401 -0.00001 -0.00006 0.00014 -0.00003 2.15398 A26 2.15794 -0.00002 -0.00020 0.00013 -0.00018 2.15776 A27 1.97078 0.00005 0.00017 0.00056 0.00062 1.97140 A28 2.15513 -0.00013 -0.00036 -0.00086 -0.00123 2.15389 A29 2.15550 0.00010 0.00027 0.00070 0.00097 2.15647 A30 1.97245 0.00003 0.00007 0.00025 0.00031 1.97277 A31 2.03947 -0.00042 -0.00080 -0.00337 -0.00467 2.03480 A32 1.68808 0.00032 0.00014 0.00342 0.00323 1.69131 A33 1.88420 -0.00094 -0.00794 -0.00689 -0.01481 1.86939 A34 1.93247 0.00021 -0.00300 0.00262 -0.00039 1.93208 D1 3.12293 0.00003 -0.00413 0.00157 -0.00254 3.12038 D2 0.87369 0.00018 -0.00208 0.00475 0.00266 0.87635 D3 -1.06415 0.00008 -0.00424 0.00568 0.00157 -1.06259 D4 -0.00798 -0.00016 0.00559 -0.01053 -0.00496 -0.01294 D5 -2.25722 -0.00001 0.00764 -0.00736 0.00025 -2.25697 D6 2.08813 -0.00011 0.00549 -0.00642 -0.00085 2.08728 D7 0.02478 -0.00010 0.00520 0.00079 0.00599 0.03076 D8 -3.13103 -0.00006 0.00852 -0.00873 -0.00025 -3.13128 D9 -3.12831 0.00010 -0.00526 0.01383 0.00860 -3.11971 D10 -0.00093 0.00015 -0.00194 0.00431 0.00236 0.00144 D11 -0.81424 -0.00018 -0.00512 -0.01208 -0.01723 -0.83147 D12 2.36331 -0.00030 -0.00025 -0.02753 -0.02775 2.33556 D13 -3.06932 -0.00021 -0.00475 -0.01218 -0.01701 -3.08633 D14 0.10822 -0.00033 0.00012 -0.02763 -0.02753 0.08069 D15 1.12598 -0.00034 -0.00538 -0.00892 -0.01441 1.11157 D16 -1.97966 -0.00046 -0.00051 -0.02437 -0.02493 -2.00459 D17 0.98995 -0.00020 -0.00354 -0.02139 -0.02496 0.96499 D18 2.98618 -0.00010 -0.00910 -0.01905 -0.02815 2.95804 D19 3.12419 0.00006 -0.00288 -0.01369 -0.01660 3.10759 D20 -1.16276 0.00016 -0.00845 -0.01135 -0.01979 -1.18255 D21 -1.03999 0.00016 -0.00375 -0.01699 -0.02078 -1.06076 D22 0.95624 0.00026 -0.00931 -0.01465 -0.02396 0.93228 D23 3.09495 0.00013 -0.00280 0.00354 0.00072 3.09567 D24 -0.03346 0.00009 -0.00589 0.01236 0.00648 -0.02698 D25 -0.92857 -0.00011 -0.00298 0.00019 -0.00281 -0.93138 D26 2.22621 -0.00015 -0.00607 0.00901 0.00295 2.22916 D27 1.10021 0.00045 0.00093 0.00830 0.00910 1.10931 D28 -2.02820 0.00041 -0.00216 0.01711 0.01486 -2.01334 D29 0.92660 0.00018 -0.00419 -0.00693 -0.01110 0.91549 D30 -2.20571 0.00001 -0.00392 -0.00800 -0.01193 -2.21764 D31 -3.09330 -0.00007 -0.00460 -0.01013 -0.01469 -3.10799 D32 0.05758 -0.00024 -0.00433 -0.01120 -0.01551 0.04206 D33 -1.10569 0.00033 -0.00239 -0.00277 -0.00497 -1.11066 D34 2.04519 0.00017 -0.00211 -0.00384 -0.00580 2.03939 D35 -0.97229 -0.00048 -0.00938 -0.02955 -0.03877 -1.01106 D36 -3.09955 -0.00033 -0.00660 -0.02523 -0.03177 -3.13132 D37 1.06641 -0.00072 -0.00848 -0.02954 -0.03804 1.02836 D38 -0.07460 -0.00011 0.00691 0.01285 0.01981 -0.05479 D39 3.03008 0.00000 0.00192 0.02867 0.03058 3.06066 D40 3.05733 0.00006 0.00663 0.01394 0.02065 3.07798 D41 -0.12117 0.00018 0.00163 0.02976 0.03142 -0.08975 D42 -3.14157 -0.00003 0.00201 -0.00496 -0.00293 3.13868 D43 -0.01669 0.00014 -0.00116 0.00241 0.00127 -0.01542 D44 0.01063 -0.00022 0.00232 -0.00619 -0.00389 0.00674 D45 3.13551 -0.00006 -0.00084 0.00117 0.00031 3.13582 D46 3.09301 0.00046 -0.00739 0.02584 0.01843 3.11144 D47 -0.01381 -0.00027 0.00103 -0.00585 -0.00484 -0.01866 D48 -0.00816 0.00034 -0.00192 0.00855 0.00666 -0.00150 D49 -3.11498 -0.00040 0.00650 -0.02315 -0.01662 -3.13160 D50 -0.01949 0.00048 0.00967 0.03247 0.04213 0.02264 D51 -1.97628 0.00131 0.01933 0.03779 0.05714 -1.91914 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.079408 0.001800 NO RMS Displacement 0.021316 0.001200 NO Predicted change in Energy=-1.473795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336243 2.361178 -0.010021 2 6 0 -2.121621 1.282012 -1.018941 3 6 0 -1.368348 3.699433 -1.766656 4 6 0 -1.938392 3.592677 -0.368286 5 1 0 -2.784295 2.101933 0.941384 6 1 0 -2.009560 4.482948 0.238761 7 1 0 -1.083573 4.725307 -2.075080 8 1 0 -2.441612 0.280499 -0.680406 9 6 0 -0.254612 2.664141 -1.913239 10 6 0 -0.702390 1.301535 -1.530407 11 6 0 0.035703 0.194280 -1.644735 12 6 0 0.968050 2.992275 -2.330731 13 1 0 1.043728 0.188568 -2.034479 14 1 0 -0.314356 -0.789189 -1.367780 15 1 0 1.772299 2.276972 -2.439463 16 1 0 1.255755 3.997256 -2.606174 17 8 0 -2.428622 3.364478 -2.686502 18 16 0 -3.141464 1.827432 -2.501746 19 8 0 -2.782787 0.957651 -3.611027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492843 0.000000 3 C 2.411123 2.640156 0.000000 4 C 1.342843 2.407509 1.513865 0.000000 5 H 1.083111 2.225821 3.448245 2.157105 0.000000 6 H 2.161139 3.440982 2.246496 1.079885 2.600601 7 H 3.379757 3.748234 1.108440 2.219620 4.344376 8 H 2.188549 1.104549 3.744455 3.364695 2.462775 9 C 2.836762 2.489131 1.527654 2.466613 3.855418 10 C 2.470606 1.508707 2.499846 2.850887 3.329372 11 C 3.604701 2.495762 3.777873 4.132249 4.275458 12 C 4.086849 3.767209 2.505397 3.557961 5.057622 13 H 4.499208 3.499482 4.268023 4.822572 5.212532 14 H 3.982003 2.770879 4.627929 4.778831 4.448755 15 H 4.773824 4.262680 3.512795 4.448605 5.676558 16 H 4.724321 4.615033 2.771174 3.921021 5.700826 17 O 2.859842 2.685456 1.443085 2.380447 3.857730 18 S 2.672445 1.880499 2.681173 3.019127 3.472473 19 O 3.890570 2.694673 3.594400 4.262832 4.694021 6 7 8 9 10 6 H 0.000000 7 H 2.504007 0.000000 8 H 4.323438 4.852392 0.000000 9 C 3.319489 2.227505 3.461878 0.000000 10 C 3.867821 3.487719 2.188586 1.484507 0.000000 11 C 5.111099 4.687023 2.659784 2.501318 1.335615 12 C 4.206015 2.697762 4.658658 1.332994 2.507885 13 H 5.738631 5.010895 3.740262 2.798008 2.131130 14 H 5.766291 5.612632 2.478292 3.496653 2.132638 15 H 5.132414 3.779303 4.983696 2.129596 2.811040 16 H 4.357962 2.506906 5.585104 2.130390 3.501216 17 O 3.159708 2.008694 3.679065 2.411375 2.927826 18 S 3.980371 3.579754 2.489995 3.062734 2.677527 19 O 5.276975 4.409274 3.027123 3.490883 2.962311 11 12 13 14 15 11 C 0.000000 12 C 3.027976 0.000000 13 H 1.080763 2.820330 0.000000 14 H 1.080026 4.107470 1.801358 0.000000 15 H 2.825768 1.081803 2.248612 3.860567 0.000000 16 H 4.107983 1.081032 3.857188 5.187381 1.803881 17 O 4.148293 3.435476 4.750659 4.843769 4.346428 18 S 3.673696 4.274835 4.518855 4.015610 4.934677 19 O 3.520359 4.455069 4.209420 3.765204 4.884873 16 17 18 19 16 H 0.000000 17 O 3.739184 0.000000 18 S 4.904547 1.704344 0.000000 19 O 5.153518 2.602498 1.454535 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 0.317600 -1.009261 1.692584 2 6 0 0.470188 0.378938 1.165135 3 6 0 -0.515547 -1.379767 -0.539479 4 6 0 -0.202401 -1.910212 0.843400 5 1 0 0.619350 -1.214135 2.712438 6 1 0 -0.389558 -2.951278 1.060904 7 1 0 -0.901667 -2.136967 -1.250955 8 1 0 0.880960 1.095487 1.898519 9 6 0 -1.400134 -0.143023 -0.392180 10 6 0 -0.814939 0.857050 0.535808 11 6 0 -1.329584 2.064844 0.781249 12 6 0 -2.562099 -0.021821 -1.034068 13 1 0 -2.234318 2.431687 0.317643 14 1 0 -0.881283 2.780509 1.454529 15 1 0 -3.205593 0.842989 -0.942881 16 1 0 -2.953722 -0.771262 -1.707566 17 8 0 0.735726 -0.979097 -1.136366 18 16 0 1.642615 0.191975 -0.293198 19 8 0 1.639958 1.457959 -1.009403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3691769 1.1196428 0.9592993 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 352.7744689645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.004358 0.000864 -0.015257 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322854016439E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 0.000865578 -0.000013187 0.000176417 2 6 -0.000940529 0.000339101 -0.000057656 3 6 0.000499497 -0.000151910 -0.000633561 4 6 -0.000297900 -0.000145117 0.000558897 5 1 -0.000115726 0.000007774 -0.000080568 6 1 -0.000056909 -0.000088524 -0.000192794 7 1 0.000267598 0.000070546 0.000100299 8 1 -0.000256566 0.000115790 -0.000058301 9 6 -0.000789448 0.000081213 0.000316609 10 6 0.000525791 0.000020068 -0.000451064 11 6 0.000250010 0.000177232 0.000822928 12 6 0.000059478 0.000099955 -0.000221888 13 1 -0.000088853 -0.000001336 -0.000137672 14 1 -0.000082836 0.000023243 -0.000225510 15 1 0.000050517 -0.000052371 0.000017520 16 1 -0.000015797 -0.000027204 -0.000040677 17 8 -0.000526084 0.000134344 0.000717193 18 16 0.000727545 0.000388777 0.000408070 19 8 -0.000075365 -0.000978394 -0.001018241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018241 RMS 0.000395381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343022 RMS 0.000210751 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.73D-04 DEPred=-1.47D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 8.4853D-01 4.3127D-01 Trust test= 1.18D+00 RLast= 1.44D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00527 0.01129 0.01266 0.01428 0.01775 Eigenvalues --- 0.01900 0.02030 0.02938 0.02975 0.02979 Eigenvalues --- 0.03383 0.04923 0.05144 0.05235 0.07167 Eigenvalues --- 0.07962 0.08037 0.10617 0.11503 0.13196 Eigenvalues --- 0.14075 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16016 0.18322 0.20772 0.21645 Eigenvalues --- 0.24985 0.25027 0.28118 0.28901 0.29825 Eigenvalues --- 0.31132 0.32035 0.32811 0.33176 0.34280 Eigenvalues --- 0.35539 0.35806 0.35825 0.35903 0.36014 Eigenvalues --- 0.36032 0.37099 0.51599 0.58170 0.58828 Eigenvalues --- 0.94540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.25350669D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24768 -0.24768 Iteration 1 RMS(Cart)= 0.01670741 RMS(Int)= 0.00009475 Iteration 2 RMS(Cart)= 0.00011834 RMS(Int)= 0.00004388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82106 -0.00009 0.00075 -0.00091 -0.00015 2.82092 R2 2.53761 -0.00030 0.00003 -0.00061 -0.00057 2.53704 R3 2.04678 -0.00002 -0.00007 -0.00014 -0.00021 2.04657 R4 2.08729 -0.00005 0.00009 -0.00024 -0.00015 2.08715 R5 2.85104 0.00038 0.00000 0.00110 0.00108 2.85212 R6 3.55363 -0.00018 -0.00027 -0.00071 -0.00096 3.55267 R7 2.86079 0.00028 0.00143 0.00131 0.00275 2.86354 R8 2.09465 0.00011 0.00020 0.00035 0.00054 2.09519 R9 2.88685 -0.00053 -0.00078 -0.00123 -0.00202 2.88483 R10 2.72704 0.00003 -0.00068 -0.00038 -0.00107 2.72597 R11 2.04069 -0.00018 -0.00006 -0.00057 -0.00063 2.04006 R12 2.80531 -0.00018 0.00026 -0.00062 -0.00040 2.80491 R13 2.51899 0.00017 0.00009 0.00031 0.00041 2.51940 R14 2.52395 -0.00016 0.00002 -0.00038 -0.00036 2.52359 R15 2.04235 -0.00003 -0.00001 -0.00011 -0.00012 2.04223 R16 2.04095 -0.00005 0.00004 -0.00017 -0.00012 2.04083 R17 2.04431 0.00007 0.00010 0.00022 0.00032 2.04463 R18 2.04285 -0.00002 -0.00007 -0.00008 -0.00015 2.04271 R19 3.22074 0.00004 0.00134 -0.00003 0.00132 3.22206 R20 2.74867 0.00134 0.00009 0.00148 0.00157 2.75025 A1 2.02645 0.00009 0.00016 0.00019 0.00030 2.02675 A2 2.07157 -0.00007 0.00024 -0.00035 -0.00008 2.07149 A3 2.18514 -0.00002 -0.00040 0.00017 -0.00021 2.18493 A4 1.98960 -0.00010 0.00138 -0.00094 0.00045 1.99005 A5 1.93371 -0.00025 -0.00140 -0.00422 -0.00562 1.92809 A6 1.81860 0.00039 0.00097 0.00457 0.00552 1.82412 A7 1.96943 0.00022 -0.00089 0.00203 0.00115 1.97058 A8 1.92575 -0.00016 -0.00031 -0.00167 -0.00195 1.92380 A9 1.81223 -0.00008 0.00032 0.00057 0.00085 1.81308 A10 2.00317 -0.00001 -0.00031 -0.00045 -0.00075 2.00242 A11 1.89164 -0.00006 -0.00028 0.00091 0.00064 1.89228 A12 1.87105 -0.00003 -0.00295 -0.00276 -0.00577 1.86528 A13 1.99678 -0.00003 -0.00028 -0.00108 -0.00137 1.99541 A14 1.79899 0.00015 0.00001 0.00227 0.00232 1.80131 A15 1.89356 -0.00002 0.00397 0.00109 0.00503 1.89859 A16 2.00719 -0.00005 -0.00029 -0.00009 -0.00044 2.00676 A17 2.19759 0.00010 0.00037 0.00057 0.00096 2.19855 A18 2.07823 -0.00005 -0.00011 -0.00055 -0.00064 2.07759 A19 1.95778 0.00015 0.00086 0.00175 0.00251 1.96029 A20 2.13168 -0.00008 -0.00088 -0.00084 -0.00167 2.13001 A21 2.19369 -0.00007 0.00002 -0.00091 -0.00083 2.19286 A22 1.96389 -0.00010 -0.00042 -0.00101 -0.00155 1.96234 A23 2.13903 0.00005 0.00007 0.00062 0.00074 2.13977 A24 2.17996 0.00005 0.00043 0.00040 0.00088 2.18084 A25 2.15398 -0.00002 -0.00001 -0.00017 -0.00022 2.15376 A26 2.15776 -0.00001 -0.00004 -0.00019 -0.00027 2.15749 A27 1.97140 0.00003 0.00015 0.00021 0.00032 1.97172 A28 2.15389 -0.00002 -0.00031 -0.00021 -0.00051 2.15338 A29 2.15647 0.00001 0.00024 0.00013 0.00037 2.15684 A30 1.97277 0.00001 0.00008 0.00006 0.00013 1.97290 A31 2.03480 0.00016 -0.00116 -0.00059 -0.00201 2.03279 A32 1.69131 -0.00017 0.00080 0.00036 0.00098 1.69229 A33 1.86939 0.00044 -0.00367 0.00239 -0.00125 1.86815 A34 1.93208 0.00041 -0.00010 0.00486 0.00480 1.93688 D1 3.12038 0.00014 -0.00063 0.00114 0.00052 3.12091 D2 0.87635 0.00014 0.00066 0.00281 0.00345 0.87980 D3 -1.06259 0.00014 0.00039 0.00161 0.00206 -1.06053 D4 -0.01294 -0.00005 -0.00123 -0.00044 -0.00167 -0.01461 D5 -2.25697 -0.00004 0.00006 0.00122 0.00125 -2.25572 D6 2.08728 -0.00004 -0.00021 0.00002 -0.00014 2.08713 D7 0.03076 -0.00011 0.00148 0.00312 0.00460 0.03536 D8 -3.13128 -0.00018 -0.00006 -0.00144 -0.00153 -3.13280 D9 -3.11971 0.00009 0.00213 0.00482 0.00696 -3.11275 D10 0.00144 0.00002 0.00059 0.00026 0.00083 0.00227 D11 -0.83147 -0.00024 -0.00427 -0.01463 -0.01889 -0.85036 D12 2.33556 -0.00025 -0.00687 -0.01509 -0.02194 2.31362 D13 -3.08633 -0.00007 -0.00421 -0.01144 -0.01568 -3.10201 D14 0.08069 -0.00008 -0.00682 -0.01190 -0.01872 0.06197 D15 1.11157 0.00006 -0.00357 -0.01084 -0.01446 1.09711 D16 -2.00459 0.00005 -0.00617 -0.01130 -0.01751 -2.02209 D17 0.96499 -0.00033 -0.00618 -0.01151 -0.01770 0.94730 D18 2.95804 0.00016 -0.00697 -0.00547 -0.01246 2.94558 D19 3.10759 -0.00030 -0.00411 -0.01077 -0.01488 3.09271 D20 -1.18255 0.00019 -0.00490 -0.00473 -0.00964 -1.19219 D21 -1.06076 -0.00018 -0.00515 -0.00889 -0.01402 -1.07478 D22 0.93228 0.00032 -0.00593 -0.00285 -0.00878 0.92350 D23 3.09567 0.00004 0.00018 0.00085 0.00102 3.09668 D24 -0.02698 0.00010 0.00160 0.00506 0.00666 -0.02031 D25 -0.93138 -0.00006 -0.00069 -0.00021 -0.00090 -0.93228 D26 2.22916 0.00000 0.00073 0.00400 0.00474 2.23391 D27 1.10931 -0.00013 0.00225 0.00007 0.00227 1.11158 D28 -2.01334 -0.00007 0.00368 0.00428 0.00792 -2.00542 D29 0.91549 -0.00004 -0.00275 -0.01170 -0.01445 0.90104 D30 -2.21764 -0.00004 -0.00296 -0.01255 -0.01552 -2.23316 D31 -3.10799 -0.00013 -0.00364 -0.01241 -0.01602 -3.12401 D32 0.04206 -0.00012 -0.00384 -0.01326 -0.01709 0.02498 D33 -1.11066 0.00004 -0.00123 -0.00951 -0.01066 -1.12132 D34 2.03939 0.00004 -0.00144 -0.01036 -0.01173 2.02767 D35 -1.01106 -0.00016 -0.00960 -0.01346 -0.02302 -1.03408 D36 -3.13132 -0.00022 -0.00787 -0.01282 -0.02066 3.13120 D37 1.02836 -0.00026 -0.00942 -0.01331 -0.02275 1.00562 D38 -0.05479 0.00016 0.00491 0.01785 0.02278 -0.03201 D39 3.06066 0.00018 0.00757 0.01833 0.02590 3.08657 D40 3.07798 0.00016 0.00511 0.01873 0.02388 3.10186 D41 -0.08975 0.00017 0.00778 0.01921 0.02701 -0.06274 D42 3.13868 -0.00002 -0.00073 0.00067 -0.00005 3.13863 D43 -0.01542 -0.00004 0.00031 -0.00156 -0.00124 -0.01666 D44 0.00674 -0.00002 -0.00096 -0.00031 -0.00128 0.00546 D45 3.13582 -0.00004 0.00008 -0.00254 -0.00246 3.13335 D46 3.11144 -0.00013 0.00457 -0.00768 -0.00312 3.10832 D47 -0.01866 0.00021 -0.00120 0.01042 0.00921 -0.00945 D48 -0.00150 -0.00014 0.00165 -0.00818 -0.00652 -0.00802 D49 -3.13160 0.00019 -0.00412 0.00992 0.00581 -3.12579 D50 0.02264 0.00038 0.01044 0.01716 0.02758 0.05022 D51 -1.91914 -0.00013 0.01415 0.01301 0.02717 -1.89197 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.056482 0.001800 NO RMS Displacement 0.016724 0.001200 NO Predicted change in Energy=-3.815271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338590 2.355028 -0.010740 2 6 0 -2.126636 1.281321 -1.025912 3 6 0 -1.366685 3.701012 -1.760172 4 6 0 -1.934821 3.586851 -0.360033 5 1 0 -2.791585 2.092133 0.937189 6 1 0 -2.004230 4.473969 0.251225 7 1 0 -1.076020 4.727949 -2.060486 8 1 0 -2.452028 0.279098 -0.694969 9 6 0 -0.258881 2.662492 -1.917381 10 6 0 -0.702725 1.301282 -1.525917 11 6 0 0.042108 0.196922 -1.620649 12 6 0 0.958758 2.987505 -2.352315 13 1 0 1.052295 0.191771 -2.004590 14 1 0 -0.307994 -0.786057 -1.342268 15 1 0 1.760237 2.270142 -2.469290 16 1 0 1.244243 3.990761 -2.635932 17 8 0 -2.436400 3.380875 -2.673456 18 16 0 -3.134824 1.833693 -2.513465 19 8 0 -2.758563 0.974640 -3.626368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492765 0.000000 3 C 2.411800 2.640372 0.000000 4 C 1.342543 2.407417 1.515322 0.000000 5 H 1.083000 2.225610 3.448853 2.156620 0.000000 6 H 2.161095 3.440794 2.247141 1.079552 2.600696 7 H 3.380280 3.748784 1.108727 2.220628 4.344738 8 H 2.188727 1.104470 3.744612 3.364657 2.462992 9 C 2.838134 2.488144 1.526587 2.467498 3.858558 10 C 2.466210 1.509279 2.500884 2.846255 3.325006 11 C 3.594017 2.496615 3.779261 4.121774 4.261945 12 C 4.093349 3.766970 2.503480 3.563875 5.068294 13 H 4.489234 3.500076 4.269189 4.811860 5.200082 14 H 3.970227 2.771568 4.629174 4.767984 4.432620 15 H 4.780383 4.262498 3.511108 4.453779 5.688135 16 H 4.733281 4.614765 2.769090 3.930561 5.714884 17 O 2.855168 2.686724 1.442520 2.376118 3.850165 18 S 2.677576 1.879993 2.679673 3.025036 3.477301 19 O 3.892892 2.693650 3.585123 4.262762 4.698503 6 7 8 9 10 6 H 0.000000 7 H 2.504014 0.000000 8 H 4.323511 4.852867 0.000000 9 C 3.321226 2.225827 3.461901 0.000000 10 C 3.862394 3.488146 2.189839 1.484296 0.000000 11 C 5.097504 4.687630 2.661645 2.501536 1.335426 12 C 4.215126 2.693442 4.660014 1.333209 2.507351 13 H 5.724357 5.010964 3.742060 2.798437 2.130784 14 H 5.751895 5.613374 2.480007 3.496521 2.132258 15 H 5.140940 3.775221 4.985544 2.129643 2.809773 16 H 4.372841 2.501640 5.586251 2.130727 3.500874 17 O 3.152044 2.010217 3.679087 2.414397 2.940609 18 S 3.986579 3.580585 2.487952 3.051766 2.678399 19 O 5.277314 4.401166 3.028340 3.466682 2.957204 11 12 13 14 15 11 C 0.000000 12 C 3.027035 0.000000 13 H 1.080701 2.818828 0.000000 14 H 1.079960 4.106656 1.801445 0.000000 15 H 2.823190 1.081971 2.244271 3.858511 0.000000 16 H 4.107207 1.080955 3.855874 5.186617 1.804037 17 O 4.170008 3.432924 4.773758 4.864720 4.345937 18 S 3.683618 4.256133 4.526238 4.028122 4.914679 19 O 3.531502 4.415123 4.214936 3.784502 4.841147 16 17 18 19 16 H 0.000000 17 O 3.731018 0.000000 18 S 4.883050 1.705042 0.000000 19 O 5.108855 2.608026 1.455368 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 0.332201 -0.997787 1.698274 2 6 0 0.465027 0.390232 1.165258 3 6 0 -0.488212 -1.390338 -0.535469 4 6 0 -0.173967 -1.909725 0.852944 5 1 0 0.638109 -1.194431 2.718392 6 1 0 -0.345140 -2.952561 1.073454 7 1 0 -0.863838 -2.156579 -1.243322 8 1 0 0.865309 1.115850 1.895400 9 6 0 -1.388019 -0.164616 -0.399742 10 6 0 -0.831953 0.841591 0.539126 11 6 0 -1.380591 2.031105 0.798771 12 6 0 -2.540016 -0.056061 -1.061983 13 1 0 -2.292637 2.379492 0.335399 14 1 0 -0.949472 2.753304 1.476178 15 1 0 -3.195306 0.800989 -0.980000 16 1 0 -2.910239 -0.807872 -1.744756 17 8 0 0.764550 -0.983946 -1.123936 18 16 0 1.637102 0.223960 -0.295210 19 8 0 1.597045 1.485451 -1.019870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3634301 1.1209667 0.9637479 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 352.8123020674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000575 0.001462 -0.009406 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323318355868E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 0.000283952 -0.000093586 0.000171794 2 6 -0.000355644 0.000276417 -0.000094471 3 6 0.000027362 0.000506471 0.000644007 4 6 -0.000053817 0.000234036 -0.000136906 5 1 -0.000015297 -0.000050601 0.000033769 6 1 0.000015625 -0.000026018 -0.000069845 7 1 0.000079288 -0.000036776 0.000105735 8 1 -0.000192600 0.000076386 -0.000013224 9 6 -0.000192533 0.000033039 0.000106375 10 6 0.000183934 -0.000026136 -0.000464888 11 6 -0.000072417 -0.000036597 -0.000059056 12 6 0.000045816 -0.000108618 -0.000226372 13 1 0.000063478 0.000008998 0.000151892 14 1 0.000048333 0.000032538 0.000089939 15 1 0.000029083 -0.000002881 0.000006355 16 1 -0.000003999 0.000020376 -0.000003680 17 8 -0.000302229 -0.000949031 0.000111409 18 16 0.000513936 0.000535020 0.000115873 19 8 -0.000102273 -0.000393038 -0.000468705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949031 RMS 0.000248468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563968 RMS 0.000140780 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.64D-05 DEPred=-3.82D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0491D-01 Trust test= 1.22D+00 RLast= 1.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00357 0.01153 0.01350 0.01408 0.01773 Eigenvalues --- 0.01897 0.02036 0.02935 0.02975 0.02985 Eigenvalues --- 0.03740 0.04967 0.05182 0.05300 0.06993 Eigenvalues --- 0.07989 0.08084 0.10546 0.11265 0.13087 Eigenvalues --- 0.14036 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16025 0.18491 0.20733 0.21688 Eigenvalues --- 0.25018 0.25069 0.27961 0.29180 0.29819 Eigenvalues --- 0.31326 0.32200 0.32823 0.33182 0.34990 Eigenvalues --- 0.35546 0.35803 0.35827 0.35904 0.36002 Eigenvalues --- 0.36022 0.37579 0.51685 0.58181 0.58802 Eigenvalues --- 0.93048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.32404878D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24195 -0.21112 -0.03083 Iteration 1 RMS(Cart)= 0.01187543 RMS(Int)= 0.00003988 Iteration 2 RMS(Cart)= 0.00005979 RMS(Int)= 0.00001671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82092 0.00010 0.00006 0.00011 0.00017 2.82109 R2 2.53704 0.00007 -0.00013 0.00010 -0.00003 2.53701 R3 2.04657 0.00005 -0.00006 0.00012 0.00006 2.04664 R4 2.08715 -0.00002 -0.00002 -0.00007 -0.00010 2.08705 R5 2.85212 0.00020 0.00026 0.00068 0.00094 2.85306 R6 3.55267 -0.00012 -0.00026 -0.00103 -0.00129 3.55138 R7 2.86354 -0.00023 0.00084 -0.00059 0.00026 2.86380 R8 2.09519 -0.00004 0.00016 -0.00015 0.00001 2.09520 R9 2.88483 0.00000 -0.00058 0.00040 -0.00019 2.88464 R10 2.72597 0.00027 -0.00034 0.00073 0.00038 2.72635 R11 2.04006 -0.00006 -0.00016 -0.00019 -0.00035 2.03971 R12 2.80491 -0.00008 -0.00006 -0.00001 -0.00008 2.80483 R13 2.51940 0.00012 0.00011 0.00022 0.00033 2.51973 R14 2.52359 0.00000 -0.00008 0.00000 -0.00009 2.52350 R15 2.04223 0.00001 -0.00003 0.00002 -0.00001 2.04222 R16 2.04083 -0.00002 -0.00002 -0.00006 -0.00009 2.04074 R17 2.04463 0.00002 0.00009 0.00008 0.00017 2.04479 R18 2.04271 0.00002 -0.00004 0.00005 0.00000 2.04271 R19 3.22206 -0.00051 0.00049 -0.00158 -0.00109 3.22097 R20 2.75025 0.00056 0.00039 0.00058 0.00098 2.75122 A1 2.02675 0.00002 0.00009 0.00011 0.00019 2.02694 A2 2.07149 -0.00005 0.00001 -0.00034 -0.00031 2.07117 A3 2.18493 0.00003 -0.00010 0.00022 0.00013 2.18506 A4 1.99005 -0.00010 0.00028 -0.00098 -0.00069 1.98936 A5 1.92809 -0.00003 -0.00154 -0.00134 -0.00288 1.92521 A6 1.82412 0.00026 0.00146 0.00241 0.00386 1.82798 A7 1.97058 0.00010 0.00017 0.00120 0.00137 1.97195 A8 1.92380 -0.00012 -0.00051 -0.00124 -0.00174 1.92205 A9 1.81308 -0.00011 0.00025 0.00012 0.00036 1.81344 A10 2.00242 -0.00010 -0.00022 -0.00028 -0.00050 2.00192 A11 1.89228 0.00021 0.00012 0.00158 0.00170 1.89398 A12 1.86528 0.00005 -0.00176 -0.00029 -0.00207 1.86321 A13 1.99541 -0.00004 -0.00037 -0.00018 -0.00055 1.99486 A14 1.80131 0.00021 0.00056 0.00141 0.00198 1.80329 A15 1.89859 -0.00036 0.00171 -0.00251 -0.00081 1.89779 A16 2.00676 -0.00011 -0.00014 -0.00033 -0.00049 2.00627 A17 2.19855 0.00010 0.00028 0.00052 0.00081 2.19936 A18 2.07759 0.00001 -0.00017 -0.00017 -0.00033 2.07726 A19 1.96029 -0.00001 0.00071 0.00032 0.00098 1.96127 A20 2.13001 0.00009 -0.00051 0.00022 -0.00027 2.12974 A21 2.19286 -0.00008 -0.00020 -0.00051 -0.00069 2.19217 A22 1.96234 -0.00007 -0.00043 -0.00063 -0.00112 1.96122 A23 2.13977 -0.00002 0.00019 0.00017 0.00037 2.14014 A24 2.18084 0.00009 0.00027 0.00059 0.00087 2.18171 A25 2.15376 0.00002 -0.00005 0.00017 0.00011 2.15387 A26 2.15749 0.00000 -0.00007 0.00001 -0.00007 2.15742 A27 1.97172 -0.00002 0.00010 -0.00004 0.00005 1.97177 A28 2.15338 0.00002 -0.00016 0.00012 -0.00004 2.15334 A29 2.15684 -0.00002 0.00012 -0.00011 0.00001 2.15684 A30 1.97290 0.00000 0.00004 -0.00001 0.00003 1.97293 A31 2.03279 0.00032 -0.00063 0.00131 0.00059 2.03338 A32 1.69229 -0.00018 0.00034 -0.00082 -0.00055 1.69174 A33 1.86815 0.00025 -0.00076 0.00125 0.00050 1.86865 A34 1.93688 0.00024 0.00115 0.00223 0.00339 1.94027 D1 3.12091 0.00012 0.00005 0.00182 0.00187 3.12278 D2 0.87980 0.00008 0.00092 0.00214 0.00305 0.88285 D3 -1.06053 0.00010 0.00055 0.00136 0.00193 -1.05860 D4 -0.01461 0.00001 -0.00056 0.00219 0.00163 -0.01298 D5 -2.25572 -0.00002 0.00031 0.00251 0.00281 -2.25291 D6 2.08713 -0.00001 -0.00006 0.00172 0.00168 2.08881 D7 0.03536 -0.00012 0.00130 -0.00071 0.00058 0.03594 D8 -3.13280 -0.00014 -0.00038 0.00056 0.00018 -3.13263 D9 -3.11275 -0.00001 0.00195 -0.00111 0.00085 -3.11191 D10 0.00227 -0.00002 0.00027 0.00016 0.00044 0.00271 D11 -0.85036 -0.00006 -0.00510 -0.00517 -0.01027 -0.86063 D12 2.31362 -0.00013 -0.00616 -0.01127 -0.01742 2.29620 D13 -3.10201 0.00001 -0.00432 -0.00369 -0.00802 -3.11003 D14 0.06197 -0.00006 -0.00538 -0.00979 -0.01517 0.04680 D15 1.09711 0.00017 -0.00394 -0.00290 -0.00686 1.09025 D16 -2.02209 0.00009 -0.00500 -0.00900 -0.01401 -2.03610 D17 0.94730 -0.00015 -0.00505 -0.00293 -0.00798 0.93932 D18 2.94558 0.00010 -0.00388 -0.00050 -0.00439 2.94119 D19 3.09271 -0.00018 -0.00411 -0.00331 -0.00742 3.08529 D20 -1.19219 0.00008 -0.00294 -0.00088 -0.00383 -1.19602 D21 -1.07478 -0.00018 -0.00403 -0.00246 -0.00648 -1.08126 D22 0.92350 0.00008 -0.00286 -0.00003 -0.00289 0.92060 D23 3.09668 0.00000 0.00027 0.00056 0.00083 3.09751 D24 -0.02031 0.00001 0.00181 -0.00062 0.00119 -0.01912 D25 -0.93228 0.00005 -0.00031 0.00145 0.00115 -0.93113 D26 2.23391 0.00006 0.00124 0.00027 0.00151 2.23542 D27 1.11158 -0.00024 0.00083 -0.00083 -0.00002 1.11156 D28 -2.00542 -0.00023 0.00237 -0.00202 0.00034 -2.00508 D29 0.90104 -0.00001 -0.00384 -0.00458 -0.00843 0.89261 D30 -2.23316 -0.00002 -0.00412 -0.00844 -0.01257 -2.24573 D31 -3.12401 0.00001 -0.00433 -0.00376 -0.00808 -3.13210 D32 0.02498 0.00000 -0.00461 -0.00761 -0.01222 0.01275 D33 -1.12132 0.00001 -0.00273 -0.00375 -0.00646 -1.12779 D34 2.02767 0.00000 -0.00302 -0.00761 -0.01061 2.01706 D35 -1.03408 -0.00003 -0.00676 -0.00226 -0.00901 -1.04309 D36 3.13120 -0.00004 -0.00598 -0.00251 -0.00848 3.12272 D37 1.00562 0.00006 -0.00668 -0.00184 -0.00853 0.99708 D38 -0.03201 0.00014 0.00612 0.00664 0.01276 -0.01925 D39 3.08657 0.00022 0.00721 0.01290 0.02011 3.10667 D40 3.10186 0.00015 0.00642 0.01066 0.01709 3.11895 D41 -0.06274 0.00023 0.00750 0.01692 0.02443 -0.03831 D42 3.13863 -0.00001 -0.00010 0.00206 0.00196 3.14059 D43 -0.01666 0.00000 -0.00026 0.00203 0.00176 -0.01489 D44 0.00546 -0.00002 -0.00043 -0.00233 -0.00276 0.00270 D45 3.13335 -0.00001 -0.00059 -0.00237 -0.00295 3.13040 D46 3.10832 0.00018 -0.00019 0.00826 0.00808 3.11640 D47 -0.00945 -0.00005 0.00208 0.00044 0.00252 -0.00693 D48 -0.00802 0.00010 -0.00137 0.00140 0.00003 -0.00799 D49 -3.12579 -0.00013 0.00089 -0.00642 -0.00553 -3.13132 D50 0.05022 0.00005 0.00797 0.00326 0.01123 0.06145 D51 -1.89197 -0.00022 0.00834 0.00163 0.00998 -1.88199 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.049252 0.001800 NO RMS Displacement 0.011879 0.001200 NO Predicted change in Energy=-1.298305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340133 2.350428 -0.011699 2 6 0 -2.130168 1.281285 -1.032222 3 6 0 -1.365309 3.702770 -1.754218 4 6 0 -1.933523 3.583144 -0.354419 5 1 0 -2.794363 2.083515 0.934554 6 1 0 -2.000752 4.467521 0.260716 7 1 0 -1.071513 4.730497 -2.048749 8 1 0 -2.459884 0.278824 -0.706490 9 6 0 -0.260941 2.662029 -1.919720 10 6 0 -0.703539 1.301128 -1.525945 11 6 0 0.045899 0.198782 -1.606057 12 6 0 0.952899 2.984224 -2.367706 13 1 0 1.060370 0.194735 -1.978527 14 1 0 -0.302539 -0.782951 -1.321439 15 1 0 1.751653 2.265015 -2.492530 16 1 0 1.237430 3.986640 -2.655232 17 8 0 -2.437972 3.389300 -2.666675 18 16 0 -3.131268 1.838968 -2.521715 19 8 0 -2.748687 0.985533 -3.637457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492856 0.000000 3 C 2.411531 2.640052 0.000000 4 C 1.342527 2.407622 1.515459 0.000000 5 H 1.083034 2.225520 3.448721 2.156706 0.000000 6 H 2.161359 3.441008 2.246908 1.079367 2.601414 7 H 3.379896 3.748485 1.108733 2.220413 4.344516 8 H 2.188291 1.104420 3.744226 3.364453 2.462075 9 C 2.839133 2.487592 1.526486 2.469038 3.860024 10 C 2.464226 1.509776 2.501586 2.844808 3.322308 11 C 3.586740 2.497271 3.780395 4.115655 4.251354 12 C 4.098357 3.766805 2.503350 3.569799 5.075251 13 H 4.480942 3.500802 4.270895 4.804419 5.187726 14 H 3.960463 2.772173 4.630169 4.760044 4.417614 15 H 4.785868 4.262482 3.511082 4.459765 5.695973 16 H 4.739664 4.614523 2.768873 3.938463 5.723967 17 O 2.852670 2.685127 1.442722 2.374569 3.847199 18 S 2.680982 1.879309 2.679817 3.028848 3.481251 19 O 3.895635 2.693934 3.583811 4.265023 4.702227 6 7 8 9 10 6 H 0.000000 7 H 2.503252 0.000000 8 H 4.323363 4.852486 0.000000 9 C 3.322807 2.225362 3.462216 0.000000 10 C 3.860177 3.488453 2.191200 1.484252 0.000000 11 C 5.088787 4.688393 2.663564 2.502023 1.335381 12 C 4.222893 2.692480 4.661107 1.333383 2.507023 13 H 5.713263 5.012284 3.743974 2.799439 2.130801 14 H 5.740609 5.614126 2.481867 3.496792 2.132137 15 H 5.148975 3.774362 4.987177 2.129851 2.809152 16 H 4.384042 2.500472 5.587095 2.130890 3.500661 17 O 3.150134 2.011928 3.676665 2.413779 2.944484 18 S 3.991150 3.581512 2.485930 3.046080 2.678563 19 O 5.280095 4.400189 3.028764 3.456897 2.956469 11 12 13 14 15 11 C 0.000000 12 C 3.026788 0.000000 13 H 1.080695 2.818557 0.000000 14 H 1.079915 4.106387 1.801432 0.000000 15 H 2.822189 1.082059 2.242349 3.857623 0.000000 16 H 4.107114 1.080956 3.855882 5.186474 1.804132 17 O 4.180183 3.428043 4.787191 4.876209 4.341349 18 S 3.690939 4.244497 4.535239 4.039410 4.901560 19 O 3.543342 4.394175 4.229223 3.804617 4.816741 16 17 18 19 16 H 0.000000 17 O 3.723645 0.000000 18 S 4.869892 1.704465 0.000000 19 O 5.085326 2.610950 1.455884 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 0.338552 -0.992198 1.701347 2 6 0 0.461706 0.395484 1.164889 3 6 0 -0.473761 -1.396785 -0.532918 4 6 0 -0.158986 -1.910379 0.857677 5 1 0 0.644370 -1.183535 2.722537 6 1 0 -0.322894 -2.953804 1.080006 7 1 0 -0.842924 -2.167758 -1.239039 8 1 0 0.856832 1.125105 1.893772 9 6 0 -1.381376 -0.176120 -0.404962 10 6 0 -0.841039 0.833099 0.539769 11 6 0 -1.410204 2.010197 0.811305 12 6 0 -2.525288 -0.071464 -1.082031 13 1 0 -2.330279 2.345750 0.354392 14 1 0 -0.992109 2.732415 1.496736 15 1 0 -3.185258 0.782765 -1.007305 16 1 0 -2.883337 -0.823748 -1.770752 17 8 0 0.779003 -0.983555 -1.117102 18 16 0 1.634031 0.241019 -0.295794 19 8 0 1.577681 1.500492 -1.023910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3601662 1.1209167 0.9661897 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 352.8146931389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000164 0.001215 -0.005030 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323486342248E-01 A.U. after 13 cycles NFock= 12 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 0.000042385 -0.000057806 0.000094107 2 6 -0.000058184 0.000102127 -0.000161760 3 6 -0.000043950 0.000440462 0.000830987 4 6 0.000136200 0.000131600 -0.000272497 5 1 0.000004008 -0.000036977 0.000021486 6 1 -0.000017710 0.000003559 0.000004696 7 1 -0.000042578 -0.000087444 0.000028713 8 1 -0.000062295 -0.000007441 0.000003610 9 6 0.000050814 0.000018344 -0.000214760 10 6 0.000061914 -0.000010668 -0.000036650 11 6 -0.000017933 0.000051711 0.000166149 12 6 -0.000069108 -0.000145969 -0.000114455 13 1 -0.000002326 -0.000012530 -0.000006012 14 1 -0.000006523 0.000000407 -0.000039986 15 1 -0.000010162 0.000014370 -0.000013070 16 1 0.000004933 0.000032415 0.000036988 17 8 -0.000175235 -0.000900901 -0.000214454 18 16 0.000285733 0.000486424 -0.000083756 19 8 -0.000079982 -0.000021685 -0.000029338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900901 RMS 0.000205930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566587 RMS 0.000094671 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.68D-05 DEPred=-1.30D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 8.4853D-01 1.8689D-01 Trust test= 1.29D+00 RLast= 6.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00270 0.01165 0.01264 0.01441 0.01773 Eigenvalues --- 0.01980 0.02054 0.02930 0.02989 0.03002 Eigenvalues --- 0.03977 0.05005 0.05212 0.05412 0.07100 Eigenvalues --- 0.08034 0.08179 0.10321 0.11040 0.11770 Eigenvalues --- 0.14067 0.15987 0.15998 0.16000 0.16002 Eigenvalues --- 0.16004 0.16025 0.17739 0.20778 0.21486 Eigenvalues --- 0.24995 0.25060 0.28151 0.29221 0.29953 Eigenvalues --- 0.31176 0.32439 0.32879 0.33217 0.34891 Eigenvalues --- 0.35544 0.35811 0.35827 0.35904 0.36009 Eigenvalues --- 0.36020 0.37494 0.51734 0.58191 0.58945 Eigenvalues --- 0.93943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.50587500D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60279 -0.56561 -0.15964 0.12246 Iteration 1 RMS(Cart)= 0.00900989 RMS(Int)= 0.00002531 Iteration 2 RMS(Cart)= 0.00003355 RMS(Int)= 0.00001700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82109 0.00006 -0.00027 0.00038 0.00010 2.82119 R2 2.53701 0.00008 -0.00005 0.00019 0.00013 2.53714 R3 2.04664 0.00003 0.00007 0.00004 0.00011 2.04675 R4 2.08705 0.00003 -0.00011 0.00021 0.00011 2.08716 R5 2.85306 -0.00002 0.00060 -0.00032 0.00030 2.85336 R6 3.55138 -0.00001 -0.00068 -0.00007 -0.00077 3.55061 R7 2.86380 -0.00028 -0.00045 -0.00029 -0.00074 2.86307 R8 2.09520 -0.00010 -0.00007 -0.00034 -0.00041 2.09479 R9 2.88464 0.00007 0.00019 0.00005 0.00025 2.88489 R10 2.72635 0.00027 0.00053 0.00050 0.00104 2.72739 R11 2.03971 0.00001 -0.00021 0.00010 -0.00010 2.03961 R12 2.80483 -0.00004 -0.00019 0.00034 0.00016 2.80499 R13 2.51973 -0.00006 0.00017 -0.00021 -0.00005 2.51968 R14 2.52350 -0.00005 -0.00008 -0.00011 -0.00018 2.52332 R15 2.04222 0.00000 -0.00001 -0.00001 -0.00001 2.04221 R16 2.04074 -0.00001 -0.00008 0.00002 -0.00006 2.04068 R17 2.04479 -0.00002 0.00006 -0.00006 0.00000 2.04480 R18 2.04271 0.00002 0.00003 0.00005 0.00008 2.04279 R19 3.22097 -0.00057 -0.00127 -0.00136 -0.00264 3.21834 R20 2.75122 0.00001 0.00060 -0.00022 0.00038 2.75160 A1 2.02694 -0.00001 0.00004 -0.00023 -0.00018 2.02676 A2 2.07117 -0.00002 -0.00031 0.00013 -0.00019 2.07098 A3 2.18506 0.00003 0.00027 0.00011 0.00037 2.18543 A4 1.98936 -0.00004 -0.00109 0.00051 -0.00057 1.98879 A5 1.92521 0.00001 -0.00125 -0.00094 -0.00221 1.92300 A6 1.82798 0.00011 0.00205 0.00031 0.00238 1.83037 A7 1.97195 0.00002 0.00131 -0.00050 0.00082 1.97276 A8 1.92205 -0.00003 -0.00097 -0.00008 -0.00106 1.92099 A9 1.81344 -0.00006 0.00009 0.00078 0.00089 1.81434 A10 2.00192 -0.00004 -0.00017 0.00028 0.00011 2.00203 A11 1.89398 0.00017 0.00119 0.00116 0.00232 1.89630 A12 1.86321 0.00008 0.00000 0.00039 0.00043 1.86364 A13 1.99486 -0.00002 -0.00024 0.00032 0.00010 1.99496 A14 1.80329 0.00009 0.00128 -0.00066 0.00060 1.80390 A15 1.89779 -0.00029 -0.00226 -0.00176 -0.00402 1.89377 A16 2.00627 -0.00007 -0.00017 0.00006 -0.00009 2.00618 A17 2.19936 0.00002 0.00034 -0.00018 0.00015 2.19951 A18 2.07726 0.00004 -0.00017 0.00008 -0.00009 2.07717 A19 1.96127 -0.00006 0.00026 -0.00015 0.00011 1.96138 A20 2.12974 0.00009 0.00021 0.00007 0.00028 2.13001 A21 2.19217 -0.00003 -0.00046 0.00008 -0.00038 2.19179 A22 1.96122 -0.00001 -0.00052 0.00005 -0.00047 1.96075 A23 2.14014 -0.00006 0.00022 -0.00042 -0.00021 2.13993 A24 2.18171 0.00007 0.00035 0.00037 0.00072 2.18243 A25 2.15387 0.00001 0.00006 0.00006 0.00012 2.15399 A26 2.15742 0.00000 -0.00003 -0.00004 -0.00007 2.15735 A27 1.97177 -0.00001 -0.00003 -0.00003 -0.00006 1.97171 A28 2.15334 0.00002 0.00011 0.00003 0.00013 2.15347 A29 2.15684 -0.00003 -0.00010 -0.00009 -0.00019 2.15665 A30 1.97293 0.00000 -0.00001 0.00008 0.00007 1.97300 A31 2.03338 0.00019 0.00085 0.00013 0.00108 2.03446 A32 1.69174 -0.00006 -0.00069 0.00021 -0.00042 1.69131 A33 1.86865 0.00005 0.00207 -0.00136 0.00070 1.86934 A34 1.94027 0.00008 0.00227 -0.00011 0.00213 1.94240 D1 3.12278 0.00005 0.00146 -0.00032 0.00114 3.12392 D2 0.88285 0.00004 0.00164 0.00074 0.00238 0.88523 D3 -1.05860 0.00006 0.00105 0.00009 0.00111 -1.05750 D4 -0.01298 0.00000 0.00153 -0.00070 0.00084 -0.01215 D5 -2.25291 -0.00001 0.00171 0.00037 0.00208 -2.25083 D6 2.08881 0.00001 0.00111 -0.00029 0.00081 2.08962 D7 0.03594 -0.00005 -0.00021 0.00049 0.00028 0.03622 D8 -3.13263 -0.00008 0.00008 -0.00090 -0.00081 -3.13344 D9 -3.11191 0.00000 -0.00028 0.00089 0.00060 -3.11131 D10 0.00271 -0.00003 0.00001 -0.00050 -0.00049 0.00222 D11 -0.86063 -0.00004 -0.00478 -0.00415 -0.00893 -0.86956 D12 2.29620 -0.00003 -0.00792 -0.00394 -0.01187 2.28434 D13 -3.11003 -0.00002 -0.00333 -0.00365 -0.00697 -3.11700 D14 0.04680 0.00000 -0.00647 -0.00344 -0.00990 0.03690 D15 1.09025 0.00005 -0.00291 -0.00379 -0.00667 1.08358 D16 -2.03610 0.00006 -0.00604 -0.00358 -0.00961 -2.04571 D17 0.93932 -0.00004 -0.00241 -0.00038 -0.00278 0.93654 D18 2.94119 0.00003 0.00034 -0.00079 -0.00045 2.94074 D19 3.08529 -0.00004 -0.00299 0.00039 -0.00260 3.08270 D20 -1.19602 0.00003 -0.00024 -0.00002 -0.00026 -1.19629 D21 -1.08126 -0.00007 -0.00188 0.00021 -0.00166 -1.08292 D22 0.92060 0.00000 0.00086 -0.00020 0.00067 0.92128 D23 3.09751 -0.00004 0.00045 -0.00115 -0.00070 3.09681 D24 -0.01912 -0.00001 0.00017 0.00013 0.00030 -0.01882 D25 -0.93113 0.00004 0.00101 0.00052 0.00154 -0.92959 D26 2.23542 0.00007 0.00073 0.00181 0.00254 2.23796 D27 1.11156 -0.00018 -0.00104 -0.00074 -0.00176 1.10980 D28 -2.00508 -0.00015 -0.00132 0.00054 -0.00076 -2.00584 D29 0.89261 -0.00003 -0.00426 -0.00393 -0.00820 0.88441 D30 -2.24573 -0.00002 -0.00669 -0.00525 -0.01195 -2.25767 D31 -3.13210 0.00004 -0.00367 -0.00229 -0.00597 -3.13807 D32 0.01275 0.00004 -0.00610 -0.00361 -0.00972 0.00303 D33 -1.12779 -0.00006 -0.00368 -0.00407 -0.00779 -1.13558 D34 2.01706 -0.00005 -0.00612 -0.00539 -0.01154 2.00552 D35 -1.04309 0.00005 -0.00154 -0.00005 -0.00162 -1.04471 D36 3.12272 0.00002 -0.00199 -0.00022 -0.00224 3.12048 D37 0.99708 0.00013 -0.00133 0.00062 -0.00072 0.99636 D38 -0.01925 0.00013 0.00612 0.00560 0.01170 -0.00755 D39 3.10667 0.00011 0.00934 0.00537 0.01471 3.12139 D40 3.11895 0.00012 0.00866 0.00697 0.01561 3.13456 D41 -0.03831 0.00010 0.01188 0.00675 0.01862 -0.01969 D42 3.14059 0.00001 0.00154 0.00090 0.00243 -3.14016 D43 -0.01489 0.00003 0.00086 0.00292 0.00377 -0.01112 D44 0.00270 0.00002 -0.00123 -0.00060 -0.00183 0.00087 D45 3.13040 0.00004 -0.00191 0.00142 -0.00049 3.12991 D46 3.11640 -0.00001 0.00250 -0.00013 0.00237 3.11877 D47 -0.00693 0.00003 0.00245 0.00069 0.00315 -0.00378 D48 -0.00799 0.00000 -0.00104 0.00011 -0.00093 -0.00892 D49 -3.13132 0.00004 -0.00108 0.00093 -0.00016 -3.13148 D50 0.06145 -0.00007 0.00263 0.00029 0.00293 0.06438 D51 -1.88199 -0.00012 0.00003 0.00173 0.00175 -1.88024 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.037610 0.001800 NO RMS Displacement 0.009011 0.001200 NO Predicted change in Energy=-5.772692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341912 2.346947 -0.012169 2 6 0 -2.132209 1.281500 -1.036683 3 6 0 -1.363602 3.704416 -1.748259 4 6 0 -1.933091 3.580419 -0.349780 5 1 0 -2.797932 2.076785 0.932366 6 1 0 -2.000311 4.462748 0.268195 7 1 0 -1.068616 4.732664 -2.038946 8 1 0 -2.464941 0.278617 -0.715152 9 6 0 -0.261569 2.662150 -1.920799 10 6 0 -0.703294 1.301686 -1.524220 11 6 0 0.048892 0.200619 -1.593853 12 6 0 0.948587 2.981686 -2.380435 13 1 0 1.065753 0.196693 -1.959732 14 1 0 -0.299604 -0.780437 -1.307104 15 1 0 1.744796 2.260933 -2.512432 16 1 0 1.232550 3.983699 -2.670071 17 8 0 -2.435338 3.393696 -2.663608 18 16 0 -3.127665 1.843638 -2.527770 19 8 0 -2.742831 0.992927 -3.645077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492910 0.000000 3 C 2.411186 2.639625 0.000000 4 C 1.342598 2.407595 1.515070 0.000000 5 H 1.083092 2.225493 3.448512 2.157026 0.000000 6 H 2.161460 3.440995 2.246453 1.079313 2.601950 7 H 3.379461 3.747839 1.108517 2.219971 4.344298 8 H 2.187992 1.104476 3.743842 3.364262 2.461424 9 C 2.840783 2.487398 1.526619 2.470891 3.862168 10 C 2.462506 1.509933 2.501862 2.843296 3.320105 11 C 3.581116 2.497187 3.780949 4.110842 4.243370 12 C 4.103530 3.766644 2.503639 3.575767 5.082313 13 H 4.475352 3.500827 4.272074 4.799439 5.179483 14 H 3.953278 2.771850 4.630402 4.754137 4.406880 15 H 4.791649 4.262428 3.511374 4.465978 5.704115 16 H 4.745543 4.614264 2.769069 3.945588 5.732247 17 O 2.852111 2.683308 1.443270 2.375061 3.846655 18 S 2.683090 1.878902 2.679935 3.031016 3.483622 19 O 3.897708 2.694412 3.585020 4.267292 4.704335 6 7 8 9 10 6 H 0.000000 7 H 2.502761 0.000000 8 H 4.323171 4.851875 0.000000 9 C 3.325217 2.225379 3.462609 0.000000 10 C 3.858409 3.488555 2.191953 1.484338 0.000000 11 C 5.082538 4.688962 2.664124 2.502482 1.335283 12 C 4.231405 2.692889 4.661751 1.333359 2.506834 13 H 5.706456 5.013666 3.744528 2.800318 2.130777 14 H 5.732797 5.614380 2.482073 3.497067 2.131981 15 H 5.158072 3.774776 4.988154 2.129908 2.808890 16 H 4.394802 2.500926 5.587556 2.130796 3.500523 17 O 3.150808 2.012702 3.674380 2.410850 2.945282 18 S 3.993506 3.581216 2.484769 3.041855 2.679253 19 O 5.282490 4.400942 3.028518 3.451971 2.958560 11 12 13 14 15 11 C 0.000000 12 C 3.026961 0.000000 13 H 1.080689 2.819025 0.000000 14 H 1.079883 4.106530 1.801363 0.000000 15 H 2.822193 1.082061 2.242246 3.857762 0.000000 16 H 4.107430 1.080997 3.856659 5.186730 1.804208 17 O 4.184676 3.420656 4.793111 4.881071 4.333536 18 S 3.696245 4.234701 4.540908 4.046446 4.890322 19 O 3.553729 4.379617 4.240246 3.818416 4.798909 16 17 18 19 16 H 0.000000 17 O 3.715044 0.000000 18 S 4.859175 1.703070 0.000000 19 O 5.069419 2.611806 1.456084 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 0.343814 -0.989776 1.703020 2 6 0 0.459733 0.397891 1.164760 3 6 0 -0.464919 -1.401391 -0.530888 4 6 0 -0.148498 -1.911607 0.860153 5 1 0 0.650578 -1.177989 2.724568 6 1 0 -0.306352 -2.955751 1.083230 7 1 0 -0.828956 -2.174967 -1.236485 8 1 0 0.851779 1.129942 1.892956 9 6 0 -1.377211 -0.183491 -0.408383 10 6 0 -0.847578 0.826009 0.542226 11 6 0 -1.430030 1.994202 0.823395 12 6 0 -2.513895 -0.078945 -1.097488 13 1 0 -2.354608 2.322514 0.370343 14 1 0 -1.019024 2.716305 1.513169 15 1 0 -3.175741 0.774310 -1.028396 16 1 0 -2.864076 -0.831083 -1.790464 17 8 0 0.785939 -0.979884 -1.114597 18 16 0 1.631260 0.251891 -0.296910 19 8 0 1.566281 1.511024 -1.025295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3577811 1.1206605 0.9682783 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 352.8227813644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000639 0.000715 -0.003263 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323568352661E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 -0.000105517 0.000014661 -0.000000298 2 6 0.000071638 -0.000039663 -0.000015701 3 6 0.000070339 0.000118264 0.000497350 4 6 0.000054903 0.000004610 -0.000286904 5 1 0.000034870 -0.000002535 -0.000001482 6 1 0.000004795 0.000011302 0.000049119 7 1 -0.000054609 -0.000028076 0.000000143 8 1 0.000021905 -0.000032329 -0.000006563 9 6 0.000109026 -0.000026493 -0.000086148 10 6 -0.000035833 0.000038577 0.000026552 11 6 0.000020163 0.000006563 0.000023439 12 6 -0.000007724 -0.000055866 0.000025731 13 1 0.000002016 -0.000006661 0.000002809 14 1 0.000002112 -0.000009792 -0.000003778 15 1 -0.000024924 0.000001544 -0.000048666 16 1 0.000002723 0.000019759 0.000004879 17 8 -0.000173525 -0.000366973 -0.000240329 18 16 0.000025199 0.000230405 -0.000126334 19 8 -0.000017556 0.000122704 0.000186182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497350 RMS 0.000114954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280397 RMS 0.000053445 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.20D-06 DEPred=-5.77D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 8.4853D-01 1.3882D-01 Trust test= 1.42D+00 RLast= 4.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.01040 0.01225 0.01455 0.01776 Eigenvalues --- 0.01914 0.02048 0.02924 0.02981 0.03029 Eigenvalues --- 0.04058 0.04876 0.05205 0.05254 0.07289 Eigenvalues --- 0.07999 0.08152 0.10548 0.11512 0.12134 Eigenvalues --- 0.14250 0.15993 0.15998 0.16000 0.16002 Eigenvalues --- 0.16018 0.16053 0.17534 0.20833 0.21476 Eigenvalues --- 0.24955 0.25080 0.28241 0.29152 0.29939 Eigenvalues --- 0.30929 0.32137 0.32839 0.33182 0.33899 Eigenvalues --- 0.35556 0.35810 0.35826 0.35905 0.36017 Eigenvalues --- 0.36026 0.36860 0.51714 0.58228 0.58936 Eigenvalues --- 0.95820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.46714737D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49598 -0.60170 0.01640 0.11244 -0.02312 Iteration 1 RMS(Cart)= 0.00368571 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82119 0.00000 0.00012 -0.00019 -0.00007 2.82112 R2 2.53714 0.00001 0.00012 -0.00012 0.00001 2.53715 R3 2.04675 -0.00002 0.00006 -0.00010 -0.00004 2.04671 R4 2.08716 0.00002 0.00008 0.00002 0.00011 2.08727 R5 2.85336 -0.00002 -0.00005 0.00019 0.00015 2.85351 R6 3.55061 0.00004 -0.00018 0.00025 0.00007 3.55067 R7 2.86307 -0.00021 -0.00050 -0.00040 -0.00091 2.86216 R8 2.09479 -0.00004 -0.00023 0.00002 -0.00022 2.09458 R9 2.88489 0.00008 0.00025 -0.00003 0.00023 2.88512 R10 2.72739 0.00023 0.00051 0.00052 0.00102 2.72841 R11 2.03961 0.00004 0.00004 0.00006 0.00010 2.03970 R12 2.80499 -0.00002 0.00015 -0.00018 -0.00003 2.80497 R13 2.51968 -0.00003 -0.00008 0.00003 -0.00005 2.51963 R14 2.52332 0.00002 -0.00005 0.00007 0.00002 2.52334 R15 2.04221 0.00000 0.00000 -0.00001 0.00000 2.04220 R16 2.04068 0.00001 -0.00001 0.00002 0.00001 2.04069 R17 2.04480 -0.00001 -0.00003 0.00000 -0.00004 2.04476 R18 2.04279 0.00002 0.00004 0.00004 0.00008 2.04287 R19 3.21834 -0.00028 -0.00119 -0.00037 -0.00156 3.21678 R20 2.75160 -0.00022 -0.00005 -0.00011 -0.00016 2.75145 A1 2.02676 -0.00002 -0.00012 -0.00013 -0.00024 2.02652 A2 2.07098 0.00001 -0.00003 0.00011 0.00008 2.07106 A3 2.18543 0.00001 0.00015 0.00001 0.00016 2.18559 A4 1.98879 0.00002 -0.00012 0.00024 0.00012 1.98891 A5 1.92300 0.00002 -0.00042 -0.00017 -0.00058 1.92242 A6 1.83037 -0.00005 0.00037 -0.00049 -0.00011 1.83026 A7 1.97276 -0.00003 0.00007 -0.00013 -0.00006 1.97270 A8 1.92099 0.00002 -0.00020 0.00014 -0.00006 1.92093 A9 1.81434 0.00002 0.00036 0.00041 0.00076 1.81510 A10 2.00203 -0.00001 0.00014 -0.00010 0.00005 2.00208 A11 1.89630 0.00007 0.00089 0.00037 0.00126 1.89757 A12 1.86364 -0.00001 0.00067 -0.00032 0.00035 1.86398 A13 1.99496 -0.00001 0.00020 0.00009 0.00029 1.99525 A14 1.80390 0.00000 -0.00012 -0.00011 -0.00023 1.80366 A15 1.89377 -0.00006 -0.00199 0.00000 -0.00198 1.89178 A16 2.00618 0.00001 0.00002 0.00026 0.00029 2.00646 A17 2.19951 -0.00004 -0.00006 -0.00028 -0.00034 2.19917 A18 2.07717 0.00002 0.00004 0.00003 0.00007 2.07723 A19 1.96138 -0.00004 -0.00019 -0.00006 -0.00025 1.96114 A20 2.13001 0.00004 0.00023 0.00006 0.00029 2.13030 A21 2.19179 0.00000 -0.00004 0.00000 -0.00004 2.19174 A22 1.96075 0.00001 -0.00002 0.00011 0.00010 1.96085 A23 2.13993 0.00000 -0.00020 0.00011 -0.00010 2.13983 A24 2.18243 -0.00001 0.00023 -0.00020 0.00002 2.18245 A25 2.15399 0.00001 0.00007 0.00000 0.00007 2.15406 A26 2.15735 0.00000 -0.00001 0.00003 0.00003 2.15737 A27 1.97171 -0.00001 -0.00005 -0.00004 -0.00009 1.97162 A28 2.15347 0.00001 0.00009 -0.00002 0.00007 2.15354 A29 2.15665 -0.00001 -0.00011 0.00000 -0.00011 2.15654 A30 1.97300 0.00000 0.00003 0.00000 0.00003 1.97303 A31 2.03446 0.00000 0.00055 -0.00031 0.00024 2.03470 A32 1.69131 0.00004 -0.00016 0.00029 0.00014 1.69145 A33 1.86934 -0.00009 0.00006 -0.00041 -0.00035 1.86900 A34 1.94240 -0.00002 0.00026 0.00008 0.00034 1.94274 D1 3.12392 -0.00001 0.00026 -0.00013 0.00012 3.12404 D2 0.88523 -0.00001 0.00061 0.00000 0.00061 0.88584 D3 -1.05750 -0.00001 0.00020 -0.00016 0.00004 -1.05746 D4 -0.01215 0.00001 0.00028 0.00044 0.00072 -0.01143 D5 -2.25083 0.00001 0.00063 0.00057 0.00120 -2.24963 D6 2.08962 0.00000 0.00022 0.00042 0.00063 2.09025 D7 0.03622 -0.00001 -0.00020 0.00000 -0.00019 0.03603 D8 -3.13344 0.00000 -0.00029 0.00075 0.00046 -3.13298 D9 -3.11131 -0.00002 -0.00022 -0.00062 -0.00083 -3.11214 D10 0.00222 -0.00001 -0.00031 0.00013 -0.00018 0.00204 D11 -0.86956 0.00002 -0.00205 -0.00076 -0.00282 -0.87238 D12 2.28434 0.00002 -0.00273 -0.00143 -0.00416 2.28018 D13 -3.11700 0.00000 -0.00160 -0.00083 -0.00244 -3.11943 D14 0.03690 0.00000 -0.00227 -0.00151 -0.00378 0.03312 D15 1.08358 -0.00002 -0.00163 -0.00118 -0.00281 1.08076 D16 -2.04571 -0.00002 -0.00230 -0.00186 -0.00415 -2.04987 D17 0.93654 0.00003 0.00047 0.00026 0.00072 0.93727 D18 2.94074 -0.00001 0.00071 0.00034 0.00105 2.94179 D19 3.08270 0.00003 0.00044 0.00032 0.00076 3.08346 D20 -1.19629 -0.00001 0.00068 0.00041 0.00109 -1.19520 D21 -1.08292 0.00002 0.00063 0.00047 0.00110 -1.08182 D22 0.92128 -0.00002 0.00087 0.00056 0.00142 0.92270 D23 3.09681 -0.00002 -0.00051 -0.00004 -0.00055 3.09626 D24 -0.01882 -0.00003 -0.00042 -0.00073 -0.00115 -0.01997 D25 -0.92959 0.00002 0.00066 0.00033 0.00098 -0.92861 D26 2.23796 0.00001 0.00074 -0.00036 0.00039 2.23834 D27 1.10980 -0.00001 -0.00086 0.00035 -0.00051 1.10928 D28 -2.00584 -0.00002 -0.00078 -0.00033 -0.00111 -2.00695 D29 0.88441 -0.00002 -0.00214 -0.00114 -0.00328 0.88113 D30 -2.25767 -0.00003 -0.00349 -0.00227 -0.00576 -2.26343 D31 -3.13807 0.00002 -0.00102 -0.00088 -0.00189 -3.13996 D32 0.00303 0.00001 -0.00236 -0.00201 -0.00437 -0.00134 D33 -1.13558 -0.00002 -0.00234 -0.00096 -0.00330 -1.13888 D34 2.00552 -0.00002 -0.00369 -0.00209 -0.00578 1.99974 D35 -1.04471 0.00003 0.00131 0.00000 0.00131 -1.04340 D36 3.12048 0.00004 0.00090 0.00031 0.00121 3.12170 D37 0.99636 0.00007 0.00170 0.00026 0.00196 0.99833 D38 -0.00755 0.00003 0.00288 0.00125 0.00413 -0.00342 D39 3.12139 0.00003 0.00356 0.00194 0.00551 3.12689 D40 3.13456 0.00004 0.00428 0.00243 0.00671 3.14127 D41 -0.01969 0.00003 0.00497 0.00312 0.00809 -0.01160 D42 -3.14016 0.00005 0.00094 0.00255 0.00349 -3.13667 D43 -0.01112 0.00001 0.00182 0.00019 0.00201 -0.00911 D44 0.00087 0.00004 -0.00059 0.00126 0.00067 0.00154 D45 3.12991 0.00001 0.00030 -0.00110 -0.00081 3.12910 D46 3.11877 0.00000 0.00103 0.00025 0.00128 3.12005 D47 -0.00378 0.00000 0.00036 0.00072 0.00108 -0.00270 D48 -0.00892 0.00000 0.00027 -0.00051 -0.00024 -0.00916 D49 -3.13148 0.00001 -0.00040 -0.00004 -0.00043 -3.13191 D50 0.06438 -0.00007 -0.00122 -0.00013 -0.00135 0.06303 D51 -1.88024 0.00002 -0.00129 0.00017 -0.00112 -1.88137 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.017714 0.001800 NO RMS Displacement 0.003686 0.001200 NO Predicted change in Energy=-1.291143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343240 2.345547 -0.012630 2 6 0 -2.132889 1.281507 -1.038415 3 6 0 -1.362619 3.705004 -1.745585 4 6 0 -1.933588 3.579251 -0.348389 5 1 0 -2.799743 2.074179 0.931301 6 1 0 -2.000805 4.460637 0.271022 7 1 0 -1.067543 4.733544 -2.034710 8 1 0 -2.466355 0.278202 -0.718767 9 6 0 -0.261243 2.662279 -1.920589 10 6 0 -0.703027 1.302028 -1.523392 11 6 0 0.050303 0.201490 -1.589069 12 6 0 0.947329 2.980610 -2.385127 13 1 0 1.068229 0.197780 -1.951972 14 1 0 -0.298110 -0.779393 -1.301603 15 1 0 1.741832 2.258878 -2.521806 16 1 0 1.231068 3.982458 -2.675715 17 8 0 -2.433279 3.395127 -2.663331 18 16 0 -3.126730 1.846291 -2.529622 19 8 0 -2.741930 0.995969 -3.647130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492871 0.000000 3 C 2.410991 2.639459 0.000000 4 C 1.342600 2.407382 1.514588 0.000000 5 H 1.083070 2.225490 3.448280 2.157099 0.000000 6 H 2.161326 3.440777 2.246101 1.079365 2.601817 7 H 3.379163 3.747550 1.108403 2.219483 4.343957 8 H 2.188082 1.104534 3.743736 3.364216 2.461586 9 C 2.841714 2.487533 1.526739 2.471718 3.863046 10 C 2.462038 1.510010 2.501744 2.842649 3.319330 11 C 3.579272 2.497196 3.780934 4.109061 4.240519 12 C 4.106079 3.766740 2.503920 3.578597 5.085357 13 H 4.473486 3.500887 4.272264 4.797576 5.176422 14 H 3.950855 2.771821 4.630347 4.751967 4.403056 15 H 4.794923 4.262531 3.511612 4.469434 5.708237 16 H 4.748387 4.614336 2.769356 3.948933 5.735812 17 O 2.852357 2.682905 1.443812 2.375405 3.847153 18 S 2.682976 1.878936 2.679854 3.030596 3.483797 19 O 3.897422 2.694041 3.585699 4.267136 4.704031 6 7 8 9 10 6 H 0.000000 7 H 2.502370 0.000000 8 H 4.323099 4.851644 0.000000 9 C 3.326158 2.225597 3.462761 0.000000 10 C 3.857585 3.488497 2.192024 1.484324 0.000000 11 C 5.080091 4.689103 2.663997 2.502488 1.335292 12 C 4.235221 2.693562 4.661867 1.333333 2.506770 13 H 5.703738 5.014132 3.744403 2.800400 2.130820 14 H 5.729768 5.614441 2.481833 3.497085 2.132009 15 H 5.162845 3.775423 4.988273 2.129907 2.808866 16 H 4.399650 2.501725 5.587674 2.130747 3.500468 17 O 3.151630 2.012898 3.673914 2.409662 2.945215 18 S 3.993259 3.580701 2.484793 3.041015 2.680123 19 O 5.282528 4.401469 3.027613 3.451280 2.959908 11 12 13 14 15 11 C 0.000000 12 C 3.026858 0.000000 13 H 1.080688 2.818933 0.000000 14 H 1.079889 4.106429 1.801313 0.000000 15 H 2.822076 1.082042 2.242003 3.857635 0.000000 16 H 4.107399 1.081040 3.856697 5.186694 1.804244 17 O 4.185874 3.417269 4.794750 4.882609 4.329278 18 S 3.699129 4.231491 4.544112 4.050104 4.886020 19 O 3.558564 4.375166 4.245937 3.824351 4.792224 16 17 18 19 16 H 0.000000 17 O 3.711138 0.000000 18 S 4.855405 1.702247 0.000000 19 O 5.064333 2.611338 1.456002 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 0.347509 -0.987517 1.703875 2 6 0 0.458763 0.400008 1.164375 3 6 0 -0.460988 -1.403607 -0.529078 4 6 0 -0.142212 -1.911431 0.861776 5 1 0 0.654729 -1.173821 2.725613 6 1 0 -0.296975 -2.955834 1.086057 7 1 0 -0.822274 -2.178973 -1.233944 8 1 0 0.848876 1.134053 1.891688 9 6 0 -1.376239 -0.187540 -0.408958 10 6 0 -0.850836 0.822950 0.542924 11 6 0 -1.439267 1.987394 0.827220 12 6 0 -2.510077 -0.083883 -1.102819 13 1 0 -2.366131 2.311708 0.375967 14 1 0 -1.031470 2.710209 1.518161 15 1 0 -3.172148 0.769484 -1.037702 16 1 0 -2.856769 -0.836478 -1.797120 17 8 0 0.788268 -0.977483 -1.114204 18 16 0 1.630158 0.256265 -0.297669 19 8 0 1.561697 1.515129 -1.026035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572293 1.1202964 0.9690178 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 352.8264978935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000027 0.000173 -0.001561 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323586171775E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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 -0.000079886 -0.000021531 0.000009731 2 6 0.000085310 -0.000074424 0.000017622 3 6 0.000088180 -0.000002091 0.000140804 4 6 0.000032421 0.000012653 -0.000100440 5 1 0.000007750 0.000008164 -0.000002038 6 1 -0.000007326 0.000019002 0.000037070 7 1 -0.000019805 0.000003889 -0.000014788 8 1 0.000030166 -0.000004704 -0.000020669 9 6 0.000023782 -0.000006002 -0.000061336 10 6 -0.000051672 -0.000006111 0.000069481 11 6 0.000008383 0.000009123 0.000007792 12 6 -0.000025277 -0.000007867 -0.000045966 13 1 -0.000003725 -0.000002199 -0.000004011 14 1 -0.000001743 -0.000002876 -0.000005516 15 1 0.000000085 0.000002976 0.000008277 16 1 0.000010254 0.000009969 0.000029401 17 8 -0.000059735 -0.000040928 -0.000104485 18 16 -0.000039381 0.000033297 -0.000062888 19 8 0.000002220 0.000069660 0.000101960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140804 RMS 0.000045317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118351 RMS 0.000022560 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.78D-06 DEPred=-1.29D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 8.4853D-01 5.9740D-02 Trust test= 1.38D+00 RLast= 1.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00946 0.01214 0.01454 0.01773 Eigenvalues --- 0.01853 0.02040 0.02901 0.02944 0.03157 Eigenvalues --- 0.04075 0.04781 0.05202 0.05269 0.07109 Eigenvalues --- 0.07955 0.08083 0.10577 0.11486 0.12976 Eigenvalues --- 0.14055 0.15937 0.15999 0.16000 0.16001 Eigenvalues --- 0.16007 0.16044 0.17976 0.20759 0.21565 Eigenvalues --- 0.25024 0.25089 0.27228 0.28223 0.29883 Eigenvalues --- 0.30907 0.31657 0.32827 0.33191 0.33709 Eigenvalues --- 0.35551 0.35804 0.35819 0.35905 0.36011 Eigenvalues --- 0.36043 0.36110 0.51811 0.58225 0.58903 Eigenvalues --- 0.93623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.20558483D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19883 -0.14663 -0.14914 0.10284 -0.00590 Iteration 1 RMS(Cart)= 0.00072429 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82112 0.00001 -0.00003 0.00001 -0.00001 2.82110 R2 2.53715 0.00004 0.00001 0.00009 0.00009 2.53724 R3 2.04671 -0.00001 -0.00001 -0.00002 -0.00003 2.04668 R4 2.08727 -0.00001 0.00004 -0.00006 -0.00003 2.08724 R5 2.85351 -0.00004 -0.00004 -0.00006 -0.00010 2.85341 R6 3.55067 0.00003 0.00009 0.00016 0.00025 3.55093 R7 2.86216 -0.00004 -0.00023 0.00001 -0.00022 2.86193 R8 2.09458 0.00000 -0.00006 0.00005 -0.00002 2.09456 R9 2.88512 0.00001 0.00006 -0.00007 0.00000 2.88511 R10 2.72841 0.00009 0.00021 0.00019 0.00040 2.72881 R11 2.03970 0.00004 0.00004 0.00009 0.00013 2.03984 R12 2.80497 0.00003 0.00001 0.00003 0.00004 2.80500 R13 2.51963 -0.00001 -0.00004 0.00003 -0.00002 2.51962 R14 2.52334 0.00000 0.00000 0.00000 0.00000 2.52334 R15 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04220 R16 2.04069 0.00000 0.00001 0.00000 0.00001 2.04070 R17 2.04476 0.00000 -0.00002 0.00001 -0.00001 2.04475 R18 2.04287 0.00000 0.00002 0.00001 0.00003 2.04290 R19 3.21678 -0.00004 -0.00033 -0.00001 -0.00034 3.21644 R20 2.75145 -0.00012 -0.00010 -0.00005 -0.00015 2.75130 A1 2.02652 -0.00001 -0.00007 -0.00006 -0.00013 2.02638 A2 2.07106 0.00001 0.00004 0.00008 0.00012 2.07118 A3 2.18559 0.00000 0.00004 -0.00002 0.00002 2.18561 A4 1.98891 0.00002 0.00006 0.00021 0.00028 1.98918 A5 1.92242 0.00002 0.00002 0.00000 0.00002 1.92244 A6 1.83026 -0.00004 -0.00024 -0.00024 -0.00048 1.82977 A7 1.97270 -0.00002 -0.00010 -0.00012 -0.00021 1.97249 A8 1.92093 0.00001 0.00009 -0.00001 0.00008 1.92102 A9 1.81510 0.00001 0.00017 0.00013 0.00030 1.81540 A10 2.00208 0.00000 0.00006 0.00002 0.00008 2.00216 A11 1.89757 0.00001 0.00021 0.00024 0.00045 1.89801 A12 1.86398 -0.00001 0.00026 -0.00022 0.00004 1.86402 A13 1.99525 0.00000 0.00011 0.00004 0.00015 1.99539 A14 1.80366 -0.00001 -0.00019 -0.00006 -0.00025 1.80341 A15 1.89178 0.00000 -0.00050 -0.00008 -0.00057 1.89121 A16 2.00646 0.00001 0.00010 0.00009 0.00019 2.00665 A17 2.19917 -0.00002 -0.00013 -0.00013 -0.00026 2.19891 A18 2.07723 0.00002 0.00004 0.00004 0.00008 2.07731 A19 1.96114 -0.00001 -0.00012 0.00003 -0.00009 1.96104 A20 2.13030 -0.00001 0.00009 -0.00007 0.00002 2.13032 A21 2.19174 0.00002 0.00003 0.00005 0.00008 2.19182 A22 1.96085 0.00001 0.00009 0.00005 0.00015 1.96100 A23 2.13983 0.00000 -0.00006 0.00001 -0.00005 2.13978 A24 2.18245 -0.00001 -0.00004 -0.00006 -0.00010 2.18235 A25 2.15406 0.00000 0.00001 0.00001 0.00002 2.15408 A26 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A27 1.97162 0.00000 -0.00002 0.00000 -0.00003 1.97159 A28 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A29 2.15654 0.00000 -0.00003 0.00001 -0.00002 2.15652 A30 1.97303 0.00000 0.00001 0.00001 0.00001 1.97304 A31 2.03470 -0.00003 0.00003 -0.00014 -0.00010 2.03460 A32 1.69145 0.00003 0.00006 0.00013 0.00019 1.69164 A33 1.86900 -0.00005 -0.00009 -0.00024 -0.00033 1.86867 A34 1.94274 -0.00003 -0.00012 -0.00005 -0.00017 1.94257 D1 3.12404 -0.00001 -0.00009 -0.00022 -0.00031 3.12373 D2 0.88584 -0.00002 -0.00003 -0.00024 -0.00027 0.88558 D3 -1.05746 -0.00002 -0.00011 -0.00027 -0.00038 -1.05784 D4 -0.01143 0.00000 0.00002 0.00007 0.00009 -0.01134 D5 -2.24963 0.00000 0.00008 0.00005 0.00014 -2.24949 D6 2.09025 0.00000 0.00000 0.00002 0.00003 2.09028 D7 0.03603 0.00001 -0.00005 0.00032 0.00027 0.03629 D8 -3.13298 0.00002 0.00002 0.00027 0.00029 -3.13269 D9 -3.11214 -0.00001 -0.00018 0.00001 -0.00017 -3.11231 D10 0.00204 0.00000 -0.00010 -0.00004 -0.00014 0.00190 D11 -0.87238 0.00001 -0.00014 -0.00053 -0.00068 -0.87305 D12 2.28018 0.00002 0.00011 -0.00072 -0.00061 2.27957 D13 -3.11943 -0.00001 -0.00016 -0.00073 -0.00090 -3.12033 D14 0.03312 0.00000 0.00009 -0.00092 -0.00083 0.03229 D15 1.08076 -0.00003 -0.00033 -0.00075 -0.00107 1.07969 D16 -2.04987 -0.00002 -0.00007 -0.00093 -0.00101 -2.05087 D17 0.93727 0.00003 0.00067 -0.00003 0.00064 0.93790 D18 2.94179 -0.00001 0.00054 -0.00010 0.00044 2.94223 D19 3.08346 0.00003 0.00065 0.00008 0.00072 3.08418 D20 -1.19520 0.00000 0.00052 0.00001 0.00052 -1.19468 D21 -1.08182 0.00002 0.00068 0.00001 0.00069 -1.08113 D22 0.92270 -0.00001 0.00055 -0.00006 0.00049 0.92319 D23 3.09626 -0.00001 -0.00022 -0.00017 -0.00039 3.09587 D24 -0.01997 -0.00001 -0.00029 -0.00012 -0.00041 -0.02038 D25 -0.92861 0.00001 0.00016 0.00011 0.00027 -0.92834 D26 2.23834 0.00001 0.00009 0.00016 0.00025 2.23859 D27 1.10928 0.00002 -0.00018 0.00002 -0.00015 1.10913 D28 -2.00695 0.00001 -0.00025 0.00008 -0.00017 -2.00712 D29 0.88113 -0.00002 -0.00035 -0.00084 -0.00119 0.87995 D30 -2.26343 -0.00001 -0.00064 -0.00046 -0.00110 -2.26454 D31 -3.13996 0.00000 0.00000 -0.00057 -0.00057 -3.14053 D32 -0.00134 0.00001 -0.00029 -0.00019 -0.00049 -0.00183 D33 -1.13888 -0.00001 -0.00050 -0.00067 -0.00116 -1.14005 D34 1.99974 0.00000 -0.00079 -0.00029 -0.00108 1.99865 D35 -1.04340 0.00000 0.00091 -0.00029 0.00062 -1.04277 D36 3.12170 0.00001 0.00082 -0.00019 0.00064 3.12233 D37 0.99833 0.00001 0.00105 -0.00017 0.00088 0.99921 D38 -0.00342 0.00001 0.00033 0.00095 0.00128 -0.00213 D39 3.12689 0.00000 0.00007 0.00115 0.00121 3.12811 D40 3.14127 0.00000 0.00063 0.00056 0.00120 -3.14071 D41 -0.01160 -0.00001 0.00037 0.00076 0.00113 -0.01047 D42 -3.13667 -0.00001 0.00063 -0.00069 -0.00006 -3.13674 D43 -0.00911 0.00002 0.00042 0.00068 0.00110 -0.00801 D44 0.00154 0.00000 0.00030 -0.00027 0.00003 0.00157 D45 3.12910 0.00003 0.00009 0.00111 0.00119 3.13029 D46 3.12005 -0.00001 -0.00042 0.00042 0.00000 3.12004 D47 -0.00270 0.00000 0.00019 -0.00008 0.00011 -0.00259 D48 -0.00916 0.00000 -0.00014 0.00021 0.00007 -0.00909 D49 -3.13191 0.00001 0.00048 -0.00029 0.00018 -3.13173 D50 0.06303 -0.00002 -0.00104 0.00029 -0.00075 0.06228 D51 -1.88137 0.00003 -0.00094 0.00051 -0.00043 -1.88179 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003326 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-2.169697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343712 2.345239 -0.012781 2 6 0 -2.132921 1.281396 -1.038668 3 6 0 -1.362306 3.705081 -1.745106 4 6 0 -1.933678 3.578954 -0.348236 5 1 0 -2.800391 2.073773 0.931020 6 1 0 -2.000969 4.460148 0.271560 7 1 0 -1.067318 4.733698 -2.034013 8 1 0 -2.466287 0.277901 -0.719563 9 6 0 -0.261198 2.662208 -1.920895 10 6 0 -0.702946 1.302087 -1.523144 11 6 0 0.050637 0.201676 -1.588083 12 6 0 0.947056 2.980340 -2.386370 13 1 0 1.068689 0.198002 -1.950622 14 1 0 -0.297697 -0.779177 -1.300410 15 1 0 1.741379 2.258517 -2.523566 16 1 0 1.231006 3.982331 -2.676310 17 8 0 -2.432801 3.395441 -2.663459 18 16 0 -3.126775 1.847041 -2.529710 19 8 0 -2.742109 0.996732 -3.647173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492863 0.000000 3 C 2.411073 2.639536 0.000000 4 C 1.342650 2.407316 1.514470 0.000000 5 H 1.083056 2.225545 3.448319 2.157141 0.000000 6 H 2.161287 3.440723 2.246098 1.079434 2.601682 7 H 3.379244 3.747614 1.108394 2.219427 4.343980 8 H 2.188254 1.104520 3.743805 3.364299 2.461952 9 C 2.842223 2.487633 1.526737 2.472017 3.863571 10 C 2.462006 1.509958 2.501680 2.842399 3.319292 11 C 3.579015 2.497114 3.780861 4.108617 4.240164 12 C 4.106876 3.766825 2.503922 3.579240 5.086286 13 H 4.473291 3.500815 4.272186 4.797154 5.176114 14 H 3.950462 2.771736 4.630304 4.751461 4.402509 15 H 4.795782 4.262616 3.511611 4.470085 5.709289 16 H 4.749007 4.614426 2.769346 3.949414 5.736514 17 O 2.852535 2.683107 1.444025 2.375512 3.847364 18 S 2.682596 1.879071 2.679789 3.030154 3.483474 19 O 3.896922 2.693778 3.585648 4.266664 4.703538 6 7 8 9 10 6 H 0.000000 7 H 2.502439 0.000000 8 H 4.323198 4.851703 0.000000 9 C 3.326598 2.225690 3.462736 0.000000 10 C 3.857354 3.488511 2.191819 1.484344 0.000000 11 C 5.079562 4.689126 2.663653 2.502444 1.335294 12 C 4.236187 2.693719 4.661796 1.333324 2.506831 13 H 5.703225 5.014181 3.744055 2.800320 2.130829 14 H 5.729115 5.614471 2.481448 3.497066 2.132017 15 H 5.163824 3.775575 4.988158 2.129905 2.808973 16 H 4.400444 2.501878 5.587633 2.130739 3.500524 17 O 3.151891 2.012878 3.674087 2.409334 2.945309 18 S 3.992854 3.580484 2.484971 3.040837 2.680503 19 O 5.282141 4.401378 3.027160 3.450909 2.960224 11 12 13 14 15 11 C 0.000000 12 C 3.026847 0.000000 13 H 1.080684 2.818878 0.000000 14 H 1.079891 4.106421 1.801296 0.000000 15 H 2.822115 1.082035 2.241985 3.857658 0.000000 16 H 4.107415 1.081054 3.856697 5.186713 1.804258 17 O 4.186172 3.416507 4.795016 4.883033 4.328504 18 S 3.699978 4.230959 4.544952 4.051159 4.885517 19 O 3.559691 4.374273 4.247168 3.825742 4.791270 16 17 18 19 16 H 0.000000 17 O 3.710537 0.000000 18 S 4.855019 1.702066 0.000000 19 O 5.063795 2.610971 1.455925 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 0.349066 -0.986327 1.704272 2 6 0 0.458434 0.401117 1.164199 3 6 0 -0.459874 -1.404274 -0.528262 4 6 0 -0.140093 -1.911023 0.862624 5 1 0 0.656670 -1.171943 2.726005 6 1 0 -0.293734 -2.955512 1.087602 7 1 0 -0.820291 -2.180366 -1.232761 8 1 0 0.847782 1.136150 1.890903 9 6 0 -1.375988 -0.188767 -0.409095 10 6 0 -0.851819 0.822202 0.542992 11 6 0 -1.441880 1.985753 0.827574 12 6 0 -2.509416 -0.086008 -1.103741 13 1 0 -2.369268 2.308831 0.376521 14 1 0 -1.034977 2.709084 1.518506 15 1 0 -3.172107 0.766918 -1.039265 16 1 0 -2.855641 -0.839477 -1.797348 17 8 0 0.788864 -0.976943 -1.114140 18 16 0 1.629887 0.257391 -0.297973 19 8 0 1.560235 1.515945 -1.026607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571963 1.1201572 0.9691872 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 352.8272895530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000143 -0.000014 -0.000481 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588548155E-01 A.U. after 10 cycles NFock= 9 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 -0.000002361 0.000003795 0.000000577 2 6 0.000037004 -0.000027065 0.000024788 3 6 0.000037832 -0.000027521 0.000010600 4 6 0.000001087 -0.000008846 -0.000026075 5 1 -0.000003963 0.000009152 -0.000004935 6 1 -0.000005450 0.000004911 0.000010237 7 1 -0.000003799 0.000003923 -0.000003613 8 1 0.000008184 0.000003976 -0.000011851 9 6 0.000006441 0.000003930 0.000013475 10 6 -0.000035681 -0.000005161 0.000002722 11 6 0.000009375 -0.000000615 -0.000000358 12 6 0.000005857 0.000014388 0.000027969 13 1 -0.000001738 -0.000000505 -0.000001722 14 1 0.000000266 -0.000000161 0.000000579 15 1 -0.000005333 -0.000003512 -0.000013573 16 1 -0.000003957 -0.000003476 -0.000009393 17 8 -0.000020855 0.000032037 -0.000023247 18 16 -0.000023668 -0.000016419 -0.000017303 19 8 0.000000759 0.000017169 0.000021123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037832 RMS 0.000015231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026040 RMS 0.000007705 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.38D-07 DEPred=-2.17D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.11D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00904 0.01231 0.01475 0.01763 Eigenvalues --- 0.01932 0.02048 0.02867 0.02932 0.03619 Eigenvalues --- 0.04122 0.04787 0.05244 0.05324 0.06883 Eigenvalues --- 0.07759 0.08073 0.10203 0.11047 0.11822 Eigenvalues --- 0.14110 0.15797 0.15998 0.15999 0.16000 Eigenvalues --- 0.16004 0.16035 0.17719 0.20665 0.21469 Eigenvalues --- 0.24953 0.25111 0.26737 0.28209 0.29818 Eigenvalues --- 0.31256 0.31516 0.32840 0.33238 0.33800 Eigenvalues --- 0.35335 0.35591 0.35810 0.35832 0.35906 Eigenvalues --- 0.36022 0.36048 0.51908 0.58239 0.58910 Eigenvalues --- 0.92033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.69563751D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97874 0.14049 -0.19343 0.07680 -0.00260 Iteration 1 RMS(Cart)= 0.00013438 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82110 0.00000 -0.00002 0.00002 0.00001 2.82111 R2 2.53724 0.00000 -0.00001 0.00002 0.00001 2.53725 R3 2.04668 0.00000 -0.00001 0.00000 -0.00002 2.04666 R4 2.08724 -0.00001 0.00001 -0.00004 -0.00003 2.08721 R5 2.85341 -0.00002 0.00000 -0.00008 -0.00008 2.85333 R6 3.55093 0.00002 0.00006 0.00009 0.00015 3.55107 R7 2.86193 -0.00001 -0.00005 0.00000 -0.00005 2.86189 R8 2.09456 0.00000 0.00000 0.00001 0.00001 2.09458 R9 2.88511 -0.00001 0.00001 -0.00006 -0.00005 2.88506 R10 2.72881 0.00002 0.00004 0.00005 0.00009 2.72890 R11 2.03984 0.00001 0.00002 0.00003 0.00004 2.03988 R12 2.80500 0.00001 -0.00002 0.00003 0.00001 2.80501 R13 2.51962 0.00000 0.00000 -0.00001 -0.00001 2.51961 R14 2.52334 0.00001 0.00002 -0.00001 0.00001 2.52335 R15 2.04220 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00001 0.00000 0.00000 2.04070 R17 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04290 0.00000 0.00000 -0.00001 0.00000 2.04289 R19 3.21644 0.00001 0.00001 0.00004 0.00005 3.21649 R20 2.75130 -0.00003 -0.00004 -0.00001 -0.00005 2.75125 A1 2.02638 0.00000 -0.00001 0.00000 -0.00001 2.02637 A2 2.07118 0.00001 0.00002 0.00004 0.00006 2.07123 A3 2.18561 -0.00001 -0.00001 -0.00004 -0.00004 2.18556 A4 1.98918 0.00001 0.00005 0.00009 0.00014 1.98933 A5 1.92244 0.00000 0.00009 0.00000 0.00009 1.92253 A6 1.82977 -0.00002 -0.00017 -0.00004 -0.00021 1.82956 A7 1.97249 0.00000 -0.00006 -0.00001 -0.00007 1.97242 A8 1.92102 0.00000 0.00007 -0.00006 0.00000 1.92102 A9 1.81540 0.00001 0.00002 0.00001 0.00003 1.81543 A10 2.00216 0.00000 -0.00001 0.00002 0.00001 2.00217 A11 1.89801 0.00000 -0.00003 0.00006 0.00004 1.89805 A12 1.86402 -0.00001 0.00000 -0.00008 -0.00008 1.86395 A13 1.99539 0.00000 0.00002 0.00001 0.00003 1.99543 A14 1.80341 -0.00001 -0.00006 -0.00004 -0.00010 1.80332 A15 1.89121 0.00002 0.00007 0.00001 0.00008 1.89130 A16 2.00665 0.00001 0.00004 0.00001 0.00004 2.00669 A17 2.19891 -0.00001 -0.00004 -0.00004 -0.00009 2.19882 A18 2.07731 0.00000 0.00001 0.00003 0.00004 2.07735 A19 1.96104 0.00000 -0.00003 0.00003 0.00000 1.96104 A20 2.13032 -0.00001 0.00001 -0.00005 -0.00004 2.13028 A21 2.19182 0.00001 0.00002 0.00002 0.00004 2.19186 A22 1.96100 0.00000 0.00004 0.00000 0.00004 1.96104 A23 2.13978 0.00001 0.00001 0.00001 0.00001 2.13979 A24 2.18235 -0.00001 -0.00005 -0.00001 -0.00006 2.18230 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15738 0.00000 0.00001 -0.00001 0.00000 2.15738 A27 1.97159 0.00000 -0.00001 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15652 0.00000 0.00000 0.00000 0.00000 2.15652 A30 1.97304 0.00000 0.00000 0.00001 0.00000 1.97304 A31 2.03460 -0.00002 -0.00005 -0.00005 -0.00009 2.03450 A32 1.69164 0.00001 0.00004 0.00002 0.00007 1.69171 A33 1.86867 -0.00001 -0.00009 -0.00001 -0.00010 1.86857 A34 1.94257 -0.00001 -0.00011 -0.00001 -0.00011 1.94246 D1 3.12373 0.00000 -0.00006 0.00003 -0.00002 3.12371 D2 0.88558 -0.00001 -0.00009 -0.00003 -0.00011 0.88546 D3 -1.05784 -0.00001 -0.00006 -0.00002 -0.00008 -1.05792 D4 -0.01134 0.00000 0.00003 -0.00020 -0.00018 -0.01151 D5 -2.24949 0.00000 -0.00001 -0.00026 -0.00027 -2.24976 D6 2.09028 -0.00001 0.00002 -0.00025 -0.00023 2.09005 D7 0.03629 0.00000 -0.00005 0.00003 -0.00002 0.03628 D8 -3.13269 0.00000 0.00011 -0.00020 -0.00009 -3.13278 D9 -3.11231 0.00000 -0.00014 0.00028 0.00015 -3.11216 D10 0.00190 0.00000 0.00002 0.00006 0.00007 0.00197 D11 -0.87305 0.00001 0.00031 -0.00012 0.00020 -0.87286 D12 2.27957 0.00001 0.00035 -0.00012 0.00023 2.27980 D13 -3.12033 0.00000 0.00022 -0.00023 -0.00001 -3.12034 D14 0.03229 0.00000 0.00026 -0.00024 0.00002 0.03231 D15 1.07969 0.00000 0.00017 -0.00016 0.00001 1.07970 D16 -2.05087 -0.00001 0.00020 -0.00017 0.00003 -2.05084 D17 0.93790 0.00001 0.00026 -0.00008 0.00018 0.93809 D18 2.94223 0.00000 0.00014 -0.00008 0.00006 2.94229 D19 3.08418 0.00001 0.00025 -0.00002 0.00023 3.08441 D20 -1.19468 0.00000 0.00013 -0.00003 0.00010 -1.19458 D21 -1.08113 0.00001 0.00022 -0.00006 0.00016 -1.08098 D22 0.92319 0.00000 0.00010 -0.00007 0.00003 0.92323 D23 3.09587 0.00000 0.00000 -0.00001 -0.00001 3.09586 D24 -0.02038 0.00000 -0.00015 0.00020 0.00006 -0.02032 D25 -0.92834 0.00000 0.00000 0.00008 0.00008 -0.92827 D26 2.23859 0.00000 -0.00014 0.00029 0.00014 2.23874 D27 1.10913 0.00002 0.00007 0.00008 0.00015 1.10928 D28 -2.00712 0.00001 -0.00007 0.00029 0.00022 -2.00690 D29 0.87995 0.00000 0.00022 -0.00020 0.00002 0.87997 D30 -2.26454 0.00000 0.00019 -0.00034 -0.00015 -2.26468 D31 -3.14053 0.00000 0.00021 -0.00012 0.00009 -3.14043 D32 -0.00183 0.00000 0.00018 -0.00025 -0.00007 -0.00190 D33 -1.14005 0.00000 0.00019 -0.00015 0.00005 -1.14000 D34 1.99865 0.00000 0.00016 -0.00028 -0.00012 1.99854 D35 -1.04277 0.00000 0.00024 -0.00017 0.00007 -1.04270 D36 3.12233 0.00000 0.00028 -0.00013 0.00014 3.12248 D37 0.99921 0.00000 0.00025 -0.00013 0.00012 0.99932 D38 -0.00213 -0.00001 -0.00037 0.00022 -0.00015 -0.00229 D39 3.12811 0.00000 -0.00041 0.00023 -0.00018 3.12793 D40 -3.14071 0.00000 -0.00034 0.00036 0.00002 -3.14069 D41 -0.01047 0.00000 -0.00038 0.00037 -0.00001 -0.01048 D42 -3.13674 0.00002 0.00024 0.00022 0.00046 -3.13628 D43 -0.00801 -0.00001 -0.00006 0.00000 -0.00006 -0.00807 D44 0.00157 0.00001 0.00021 0.00006 0.00027 0.00184 D45 3.13029 -0.00001 -0.00009 -0.00016 -0.00025 3.13004 D46 3.12004 0.00000 0.00000 -0.00009 -0.00010 3.11995 D47 -0.00259 0.00000 -0.00010 0.00008 -0.00002 -0.00262 D48 -0.00909 0.00000 0.00004 -0.00010 -0.00006 -0.00915 D49 -3.13173 0.00000 -0.00006 0.00007 0.00001 -3.13172 D50 0.06228 0.00000 -0.00033 0.00016 -0.00018 0.06210 D51 -1.88179 0.00001 -0.00023 0.00016 -0.00007 -1.88186 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-2.928498D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,10) 1.51 -DE/DX = 0.0 ! ! R6 R(2,18) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5267 -DE/DX = 0.0 ! ! R10 R(3,17) 1.444 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0794 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4843 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3333 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3353 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R17 R(12,15) 1.082 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7021 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1031 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6696 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2261 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9718 -DE/DX = 0.0 ! ! A5 A(1,2,10) 110.1478 -DE/DX = 0.0 ! ! A6 A(1,2,18) 104.8383 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.0155 -DE/DX = 0.0 ! ! A8 A(8,2,18) 110.0662 -DE/DX = 0.0 ! ! A9 A(10,2,18) 104.0146 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7152 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.7482 -DE/DX = 0.0 ! ! A12 A(4,3,17) 106.8006 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.3275 -DE/DX = 0.0 ! ! A14 A(7,3,17) 103.3279 -DE/DX = 0.0 ! ! A15 A(9,3,17) 108.3585 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9726 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9882 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0212 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.3595 -DE/DX = 0.0 ! ! A20 A(3,9,12) 122.0582 -DE/DX = 0.0 ! ! A21 A(10,9,12) 125.5822 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.3569 -DE/DX = 0.0 ! ! A23 A(2,10,11) 122.6003 -DE/DX = 0.0 ! ! A24 A(9,10,11) 125.0395 -DE/DX = 0.0 ! ! A25 A(10,11,13) 123.4196 -DE/DX = 0.0 ! ! A26 A(10,11,14) 123.6089 -DE/DX = 0.0 ! ! A27 A(13,11,14) 112.9637 -DE/DX = 0.0 ! ! A28 A(9,12,15) 123.39 -DE/DX = 0.0 ! ! A29 A(9,12,16) 123.5596 -DE/DX = 0.0 ! ! A30 A(15,12,16) 113.0468 -DE/DX = 0.0 ! ! A31 A(3,17,18) 116.5739 -DE/DX = 0.0 ! ! A32 A(2,18,17) 96.924 -DE/DX = 0.0 ! ! A33 A(2,18,19) 107.0666 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.3011 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.9765 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.7397 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) -60.6095 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6496 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -128.8864 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) 119.7643 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.0795 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.4898 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.3221 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.1087 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -50.0224 -DE/DX = 0.0 ! ! D12 D(1,2,10,11) 130.6096 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -178.7818 -DE/DX = 0.0 ! ! D14 D(8,2,10,11) 1.8502 -DE/DX = 0.0 ! ! D15 D(18,2,10,9) 61.8617 -DE/DX = 0.0 ! ! D16 D(18,2,10,11) -117.5063 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 53.738 -DE/DX = 0.0 ! ! D18 D(1,2,18,19) 168.5774 -DE/DX = 0.0 ! ! D19 D(8,2,18,17) 176.7106 -DE/DX = 0.0 ! ! D20 D(8,2,18,19) -68.45 -DE/DX = 0.0 ! ! D21 D(10,2,18,17) -61.9444 -DE/DX = 0.0 ! ! D22 D(10,2,18,19) 52.895 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3803 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1677 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -53.1902 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 128.2618 -DE/DX = 0.0 ! ! D27 D(17,3,4,1) 63.5484 -DE/DX = 0.0 ! ! D28 D(17,3,4,6) -114.9996 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 50.4173 -DE/DX = 0.0 ! ! D30 D(4,3,9,12) -129.7484 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -179.9389 -DE/DX = 0.0 ! ! D32 D(7,3,9,12) -0.1046 -DE/DX = 0.0 ! ! D33 D(17,3,9,10) -65.3198 -DE/DX = 0.0 ! ! D34 D(17,3,9,12) 114.5145 -DE/DX = 0.0 ! ! D35 D(4,3,17,18) -59.7465 -DE/DX = 0.0 ! ! D36 D(7,3,17,18) 178.8966 -DE/DX = 0.0 ! ! D37 D(9,3,17,18) 57.2503 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -0.1223 -DE/DX = 0.0 ! ! D39 D(3,9,10,11) 179.2274 -DE/DX = 0.0 ! ! D40 D(12,9,10,2) -179.9496 -DE/DX = 0.0 ! ! D41 D(12,9,10,11) -0.5999 -DE/DX = 0.0 ! ! D42 D(3,9,12,15) -179.7217 -DE/DX = 0.0 ! ! D43 D(3,9,12,16) -0.459 -DE/DX = 0.0 ! ! D44 D(10,9,12,15) 0.0898 -DE/DX = 0.0 ! ! D45 D(10,9,12,16) 179.3526 -DE/DX = 0.0 ! ! D46 D(2,10,11,13) 178.7652 -DE/DX = 0.0 ! ! D47 D(2,10,11,14) -0.1487 -DE/DX = 0.0 ! ! D48 D(9,10,11,13) -0.5209 -DE/DX = 0.0 ! ! D49 D(9,10,11,14) -179.4348 -DE/DX = 0.0 ! ! D50 D(3,17,18,2) 3.5683 -DE/DX = 0.0 ! ! D51 D(3,17,18,19) -107.8188 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343712 2.345239 -0.012781 2 6 0 -2.132921 1.281396 -1.038668 3 6 0 -1.362306 3.705081 -1.745106 4 6 0 -1.933678 3.578954 -0.348236 5 1 0 -2.800391 2.073773 0.931020 6 1 0 -2.000969 4.460148 0.271560 7 1 0 -1.067318 4.733698 -2.034013 8 1 0 -2.466287 0.277901 -0.719563 9 6 0 -0.261198 2.662208 -1.920895 10 6 0 -0.702946 1.302087 -1.523144 11 6 0 0.050637 0.201676 -1.588083 12 6 0 0.947056 2.980340 -2.386370 13 1 0 1.068689 0.198002 -1.950622 14 1 0 -0.297697 -0.779177 -1.300410 15 1 0 1.741379 2.258517 -2.523566 16 1 0 1.231006 3.982331 -2.676310 17 8 0 -2.432801 3.395441 -2.663459 18 16 0 -3.126775 1.847041 -2.529710 19 8 0 -2.742109 0.996732 -3.647173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492863 0.000000 3 C 2.411073 2.639536 0.000000 4 C 1.342650 2.407316 1.514470 0.000000 5 H 1.083056 2.225545 3.448319 2.157141 0.000000 6 H 2.161287 3.440723 2.246098 1.079434 2.601682 7 H 3.379244 3.747614 1.108394 2.219427 4.343980 8 H 2.188254 1.104520 3.743805 3.364299 2.461952 9 C 2.842223 2.487633 1.526737 2.472017 3.863571 10 C 2.462006 1.509958 2.501680 2.842399 3.319292 11 C 3.579015 2.497114 3.780861 4.108617 4.240164 12 C 4.106876 3.766825 2.503922 3.579240 5.086286 13 H 4.473291 3.500815 4.272186 4.797154 5.176114 14 H 3.950462 2.771736 4.630304 4.751461 4.402509 15 H 4.795782 4.262616 3.511611 4.470085 5.709289 16 H 4.749007 4.614426 2.769346 3.949414 5.736514 17 O 2.852535 2.683107 1.444025 2.375512 3.847364 18 S 2.682596 1.879071 2.679789 3.030154 3.483474 19 O 3.896922 2.693778 3.585648 4.266664 4.703538 6 7 8 9 10 6 H 0.000000 7 H 2.502439 0.000000 8 H 4.323198 4.851703 0.000000 9 C 3.326598 2.225690 3.462736 0.000000 10 C 3.857354 3.488511 2.191819 1.484344 0.000000 11 C 5.079562 4.689126 2.663653 2.502444 1.335294 12 C 4.236187 2.693719 4.661796 1.333324 2.506831 13 H 5.703225 5.014181 3.744055 2.800320 2.130829 14 H 5.729115 5.614471 2.481448 3.497066 2.132017 15 H 5.163824 3.775575 4.988158 2.129905 2.808973 16 H 4.400444 2.501878 5.587633 2.130739 3.500524 17 O 3.151891 2.012878 3.674087 2.409334 2.945309 18 S 3.992854 3.580484 2.484971 3.040837 2.680503 19 O 5.282141 4.401378 3.027160 3.450909 2.960224 11 12 13 14 15 11 C 0.000000 12 C 3.026847 0.000000 13 H 1.080684 2.818878 0.000000 14 H 1.079891 4.106421 1.801296 0.000000 15 H 2.822115 1.082035 2.241985 3.857658 0.000000 16 H 4.107415 1.081054 3.856697 5.186713 1.804258 17 O 4.186172 3.416507 4.795016 4.883033 4.328504 18 S 3.699978 4.230959 4.544952 4.051159 4.885517 19 O 3.559691 4.374273 4.247168 3.825742 4.791270 16 17 18 19 16 H 0.000000 17 O 3.710537 0.000000 18 S 4.855019 1.702066 0.000000 19 O 5.063795 2.610971 1.455925 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 0.349066 -0.986327 1.704272 2 6 0 0.458434 0.401117 1.164199 3 6 0 -0.459874 -1.404274 -0.528262 4 6 0 -0.140093 -1.911023 0.862624 5 1 0 0.656670 -1.171943 2.726005 6 1 0 -0.293734 -2.955512 1.087602 7 1 0 -0.820291 -2.180366 -1.232761 8 1 0 0.847782 1.136150 1.890903 9 6 0 -1.375988 -0.188767 -0.409095 10 6 0 -0.851819 0.822202 0.542992 11 6 0 -1.441880 1.985753 0.827574 12 6 0 -2.509416 -0.086008 -1.103741 13 1 0 -2.369268 2.308831 0.376521 14 1 0 -1.034977 2.709084 1.518506 15 1 0 -3.172107 0.766918 -1.039265 16 1 0 -2.855641 -0.839477 -1.797348 17 8 0 0.788864 -0.976943 -1.114140 18 16 0 1.629887 0.257391 -0.297973 19 8 0 1.560235 1.515945 -1.026607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571963 1.1201572 0.9691872 ********************************************************************** 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 -- -1.17309 -1.11266 -1.03893 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79890 -0.78179 -0.71128 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61304 -0.59769 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47266 -0.46708 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32185 Alpha virt. eigenvalues -- -0.00885 -0.00171 0.01788 0.03446 0.04164 Alpha virt. eigenvalues -- 0.06334 0.11374 0.11655 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20696 0.20982 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22384 0.22819 Alpha virt. eigenvalues -- 0.23227 0.23516 0.26767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095633 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414699 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843418 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250188 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850332 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835806 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851083 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821074 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047145 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912288 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.311770 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.837230 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839183 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843085 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822516 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652743 Mulliken charges: 1 1 C -0.095633 2 C -0.414699 3 C 0.156582 4 C -0.250188 5 H 0.149668 6 H 0.164194 7 H 0.148917 8 H 0.178926 9 C -0.047145 10 C 0.087712 11 C -0.360114 12 C -0.311770 13 H 0.162770 14 H 0.160817 15 H 0.160703 16 H 0.156915 17 O -0.572395 18 S 1.177484 19 O -0.652743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054036 2 C -0.235773 3 C 0.305499 4 C -0.085995 9 C -0.047145 10 C 0.087712 11 C -0.036528 12 C 0.005847 17 O -0.572395 18 S 1.177484 19 O -0.652743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7578 Y= -1.5138 Z= 3.5023 Tot= 3.8900 N-N= 3.528272895530D+02 E-N=-6.337264981546D+02 KE=-3.453673187556D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8O2S1|MN915|15-Dec-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-2.3437117768,2.3452393067,-0.0127812179|C,-2.1329 212914,1.2813956144,-1.0386682618|C,-1.3623060074,3.7050807769,-1.7451 05589|C,-1.9336780702,3.5789540912,-0.3482360315|H,-2.8003913561,2.073 7730898,0.9310202166|H,-2.0009688436,4.4601481137,0.2715601275|H,-1.06 73179556,4.733697739,-2.034012545|H,-2.466287188,0.277900524,-0.719562 9642|C,-0.2611976173,2.6622083193,-1.9208950526|C,-0.7029461701,1.3020 868115,-1.523143873|C,0.050637352,0.2016758066,-1.5880829943|C,0.94705 63659,2.9803398338,-2.3863701324|H,1.0686888569,0.1980024573,-1.950622 1976|H,-0.2976967046,-0.7791774761,-1.3004102513|H,1.7413794723,2.2585 167132,-2.5235656112|H,1.231006429,3.9823305025,-2.6763099435|O,-2.432 8008693,3.3954409005,-2.6634592023|S,-3.1267752006,1.8470413888,-2.529 7104044|O,-2.7421091149,0.9967319568,-3.647173402||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0323589|RMSD=7.125e-009|RMSF=1.523e-005|Dipole=0 .0170647,0.0349123,1.529947|PG=C01 [X(C8H8O2S1)]||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 4 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:35:57 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: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_exo_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3437117768,2.3452393067,-0.0127812179 C,0,-2.1329212914,1.2813956144,-1.0386682618 C,0,-1.3623060074,3.7050807769,-1.745105589 C,0,-1.9336780702,3.5789540912,-0.3482360315 H,0,-2.8003913561,2.0737730898,0.9310202166 H,0,-2.0009688436,4.4601481137,0.2715601275 H,0,-1.0673179556,4.733697739,-2.034012545 H,0,-2.466287188,0.277900524,-0.7195629642 C,0,-0.2611976173,2.6622083193,-1.9208950526 C,0,-0.7029461701,1.3020868115,-1.523143873 C,0,0.050637352,0.2016758066,-1.5880829943 C,0,0.9470563659,2.9803398338,-2.3863701324 H,0,1.0686888569,0.1980024573,-1.9506221976 H,0,-0.2976967046,-0.7791774761,-1.3004102513 H,0,1.7413794723,2.2585167132,-2.5235656112 H,0,1.231006429,3.9823305025,-2.6763099435 O,0,-2.4328008693,3.3954409005,-2.6634592023 S,0,-3.1267752006,1.8470413888,-2.5297104044 O,0,-2.7421091149,0.9967319568,-3.647173402 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.51 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1084 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.444 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0794 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4843 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.3333 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3353 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.082 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7021 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1031 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6696 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2261 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.9718 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 110.1478 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 104.8383 calculate D2E/DX2 analytically ! ! A7 A(8,2,10) 113.0155 calculate D2E/DX2 analytically ! ! A8 A(8,2,18) 110.0662 calculate D2E/DX2 analytically ! ! A9 A(10,2,18) 104.0146 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.7152 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 108.7482 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 106.8006 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 114.3275 calculate D2E/DX2 analytically ! ! A14 A(7,3,17) 103.3279 calculate D2E/DX2 analytically ! ! A15 A(9,3,17) 108.3585 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9726 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.9882 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0212 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 112.3595 calculate D2E/DX2 analytically ! ! A20 A(3,9,12) 122.0582 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 125.5822 calculate D2E/DX2 analytically ! ! A22 A(2,10,9) 112.3569 calculate D2E/DX2 analytically ! ! A23 A(2,10,11) 122.6003 calculate D2E/DX2 analytically ! ! A24 A(9,10,11) 125.0395 calculate D2E/DX2 analytically ! ! A25 A(10,11,13) 123.4196 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 123.6089 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 112.9637 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 123.39 calculate D2E/DX2 analytically ! ! A29 A(9,12,16) 123.5596 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 113.0468 calculate D2E/DX2 analytically ! ! A31 A(3,17,18) 116.5739 calculate D2E/DX2 analytically ! ! A32 A(2,18,17) 96.924 calculate D2E/DX2 analytically ! ! A33 A(2,18,19) 107.0666 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.3011 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 178.9765 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 50.7397 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) -60.6095 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.6496 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -128.8864 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) 119.7643 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 2.0795 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.4898 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -178.3221 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.1087 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,9) -50.0224 calculate D2E/DX2 analytically ! ! D12 D(1,2,10,11) 130.6096 calculate D2E/DX2 analytically ! ! D13 D(8,2,10,9) -178.7818 calculate D2E/DX2 analytically ! ! D14 D(8,2,10,11) 1.8502 calculate D2E/DX2 analytically ! ! D15 D(18,2,10,9) 61.8617 calculate D2E/DX2 analytically ! ! D16 D(18,2,10,11) -117.5063 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) 53.738 calculate D2E/DX2 analytically ! ! D18 D(1,2,18,19) 168.5774 calculate D2E/DX2 analytically ! ! D19 D(8,2,18,17) 176.7106 calculate D2E/DX2 analytically ! ! D20 D(8,2,18,19) -68.45 calculate D2E/DX2 analytically ! ! D21 D(10,2,18,17) -61.9444 calculate D2E/DX2 analytically ! ! D22 D(10,2,18,19) 52.895 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 177.3803 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -1.1677 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -53.1902 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 128.2618 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,1) 63.5484 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,6) -114.9996 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,10) 50.4173 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,12) -129.7484 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,10) -179.9389 calculate D2E/DX2 analytically ! ! D32 D(7,3,9,12) -0.1046 calculate D2E/DX2 analytically ! ! D33 D(17,3,9,10) -65.3198 calculate D2E/DX2 analytically ! ! D34 D(17,3,9,12) 114.5145 calculate D2E/DX2 analytically ! ! D35 D(4,3,17,18) -59.7465 calculate D2E/DX2 analytically ! ! D36 D(7,3,17,18) 178.8966 calculate D2E/DX2 analytically ! ! D37 D(9,3,17,18) 57.2503 calculate D2E/DX2 analytically ! ! D38 D(3,9,10,2) -0.1223 calculate D2E/DX2 analytically ! ! D39 D(3,9,10,11) 179.2274 calculate D2E/DX2 analytically ! ! D40 D(12,9,10,2) -179.9496 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,11) -0.5999 calculate D2E/DX2 analytically ! ! D42 D(3,9,12,15) -179.7217 calculate D2E/DX2 analytically ! ! D43 D(3,9,12,16) -0.459 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,15) 0.0898 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,16) 179.3526 calculate D2E/DX2 analytically ! ! D46 D(2,10,11,13) 178.7652 calculate D2E/DX2 analytically ! ! D47 D(2,10,11,14) -0.1487 calculate D2E/DX2 analytically ! ! D48 D(9,10,11,13) -0.5209 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,14) -179.4348 calculate D2E/DX2 analytically ! ! D50 D(3,17,18,2) 3.5683 calculate D2E/DX2 analytically ! ! D51 D(3,17,18,19) -107.8188 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 -2.343712 2.345239 -0.012781 2 6 0 -2.132921 1.281396 -1.038668 3 6 0 -1.362306 3.705081 -1.745106 4 6 0 -1.933678 3.578954 -0.348236 5 1 0 -2.800391 2.073773 0.931020 6 1 0 -2.000969 4.460148 0.271560 7 1 0 -1.067318 4.733698 -2.034013 8 1 0 -2.466287 0.277901 -0.719563 9 6 0 -0.261198 2.662208 -1.920895 10 6 0 -0.702946 1.302087 -1.523144 11 6 0 0.050637 0.201676 -1.588083 12 6 0 0.947056 2.980340 -2.386370 13 1 0 1.068689 0.198002 -1.950622 14 1 0 -0.297697 -0.779177 -1.300410 15 1 0 1.741379 2.258517 -2.523566 16 1 0 1.231006 3.982331 -2.676310 17 8 0 -2.432801 3.395441 -2.663459 18 16 0 -3.126775 1.847041 -2.529710 19 8 0 -2.742109 0.996732 -3.647173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492863 0.000000 3 C 2.411073 2.639536 0.000000 4 C 1.342650 2.407316 1.514470 0.000000 5 H 1.083056 2.225545 3.448319 2.157141 0.000000 6 H 2.161287 3.440723 2.246098 1.079434 2.601682 7 H 3.379244 3.747614 1.108394 2.219427 4.343980 8 H 2.188254 1.104520 3.743805 3.364299 2.461952 9 C 2.842223 2.487633 1.526737 2.472017 3.863571 10 C 2.462006 1.509958 2.501680 2.842399 3.319292 11 C 3.579015 2.497114 3.780861 4.108617 4.240164 12 C 4.106876 3.766825 2.503922 3.579240 5.086286 13 H 4.473291 3.500815 4.272186 4.797154 5.176114 14 H 3.950462 2.771736 4.630304 4.751461 4.402509 15 H 4.795782 4.262616 3.511611 4.470085 5.709289 16 H 4.749007 4.614426 2.769346 3.949414 5.736514 17 O 2.852535 2.683107 1.444025 2.375512 3.847364 18 S 2.682596 1.879071 2.679789 3.030154 3.483474 19 O 3.896922 2.693778 3.585648 4.266664 4.703538 6 7 8 9 10 6 H 0.000000 7 H 2.502439 0.000000 8 H 4.323198 4.851703 0.000000 9 C 3.326598 2.225690 3.462736 0.000000 10 C 3.857354 3.488511 2.191819 1.484344 0.000000 11 C 5.079562 4.689126 2.663653 2.502444 1.335294 12 C 4.236187 2.693719 4.661796 1.333324 2.506831 13 H 5.703225 5.014181 3.744055 2.800320 2.130829 14 H 5.729115 5.614471 2.481448 3.497066 2.132017 15 H 5.163824 3.775575 4.988158 2.129905 2.808973 16 H 4.400444 2.501878 5.587633 2.130739 3.500524 17 O 3.151891 2.012878 3.674087 2.409334 2.945309 18 S 3.992854 3.580484 2.484971 3.040837 2.680503 19 O 5.282141 4.401378 3.027160 3.450909 2.960224 11 12 13 14 15 11 C 0.000000 12 C 3.026847 0.000000 13 H 1.080684 2.818878 0.000000 14 H 1.079891 4.106421 1.801296 0.000000 15 H 2.822115 1.082035 2.241985 3.857658 0.000000 16 H 4.107415 1.081054 3.856697 5.186713 1.804258 17 O 4.186172 3.416507 4.795016 4.883033 4.328504 18 S 3.699978 4.230959 4.544952 4.051159 4.885517 19 O 3.559691 4.374273 4.247168 3.825742 4.791270 16 17 18 19 16 H 0.000000 17 O 3.710537 0.000000 18 S 4.855019 1.702066 0.000000 19 O 5.063795 2.610971 1.455925 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 0.349066 -0.986327 1.704272 2 6 0 0.458434 0.401117 1.164199 3 6 0 -0.459874 -1.404274 -0.528262 4 6 0 -0.140093 -1.911023 0.862624 5 1 0 0.656670 -1.171943 2.726005 6 1 0 -0.293734 -2.955512 1.087602 7 1 0 -0.820291 -2.180366 -1.232761 8 1 0 0.847782 1.136150 1.890903 9 6 0 -1.375988 -0.188767 -0.409095 10 6 0 -0.851819 0.822202 0.542992 11 6 0 -1.441880 1.985753 0.827574 12 6 0 -2.509416 -0.086008 -1.103741 13 1 0 -2.369268 2.308831 0.376521 14 1 0 -1.034977 2.709084 1.518506 15 1 0 -3.172107 0.766918 -1.039265 16 1 0 -2.855641 -0.839477 -1.797348 17 8 0 0.788864 -0.976943 -1.114140 18 16 0 1.629887 0.257391 -0.297973 19 8 0 1.560235 1.515945 -1.026607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571963 1.1201572 0.9691872 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 352.8272895530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\Extension\Product_exo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588548176E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17309 -1.11266 -1.03893 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79890 -0.78179 -0.71128 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61304 -0.59769 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47266 -0.46708 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32185 Alpha virt. eigenvalues -- -0.00885 -0.00171 0.01788 0.03446 0.04164 Alpha virt. eigenvalues -- 0.06334 0.11374 0.11655 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20696 0.20982 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22384 0.22819 Alpha virt. eigenvalues -- 0.23227 0.23516 0.26767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095632 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414699 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843418 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250188 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850332 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835806 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851083 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821074 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047145 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912288 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.311770 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.837230 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839183 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843085 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822516 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652743 Mulliken charges: 1 1 C -0.095632 2 C -0.414699 3 C 0.156582 4 C -0.250188 5 H 0.149668 6 H 0.164194 7 H 0.148917 8 H 0.178926 9 C -0.047145 10 C 0.087712 11 C -0.360114 12 C -0.311770 13 H 0.162770 14 H 0.160817 15 H 0.160703 16 H 0.156915 17 O -0.572395 18 S 1.177484 19 O -0.652743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054036 2 C -0.235774 3 C 0.305499 4 C -0.085995 9 C -0.047145 10 C 0.087712 11 C -0.036528 12 C 0.005847 17 O -0.572395 18 S 1.177484 19 O -0.652743 APT charges: 1 1 C -0.051587 2 C -0.547286 3 C 0.368599 4 C -0.365521 5 H 0.173204 6 H 0.202675 7 H 0.104664 8 H 0.170826 9 C -0.046840 10 C 0.177788 11 C -0.468795 12 C -0.393344 13 H 0.175465 14 H 0.205944 15 H 0.170106 16 H 0.202101 17 O -0.772991 18 S 1.409728 19 O -0.714730 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121617 2 C -0.376459 3 C 0.473263 4 C -0.162846 9 C -0.046840 10 C 0.177788 11 C -0.087386 12 C -0.021137 17 O -0.772991 18 S 1.409728 19 O -0.714730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7578 Y= -1.5138 Z= 3.5023 Tot= 3.8900 N-N= 3.528272895530D+02 E-N=-6.337264981168D+02 KE=-3.453673187442D+01 Exact polarizability: 89.165 7.487 110.068 9.830 12.791 79.817 Approx polarizability: 63.259 7.826 92.942 10.001 9.843 63.876 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 --- -1.0288 -0.6997 -0.1038 0.0527 0.5311 1.4326 Low frequencies --- 55.6892 111.1466 177.5419 Diagonal vibrational polarizability: 31.2258803 11.5920188 24.4051596 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 -- 55.6892 111.1466 177.5419 Red. masses -- 4.0855 6.3258 5.3443 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3179 4.3192 4.9742 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 2 6 0.04 0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 3 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 4 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 5 1 0.06 0.06 0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 6 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 7 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 8 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 9 6 0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 10 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 11 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 12 6 0.19 0.16 -0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 13 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 14 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 15 1 0.26 0.23 -0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 16 1 0.24 0.21 -0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 17 8 0.02 -0.09 0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 18 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 19 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 0.09 0.12 0.21 4 5 6 A A A Frequencies -- 226.4041 293.3278 302.7371 Red. masses -- 7.0813 6.4170 3.2799 Frc consts -- 0.2139 0.3253 0.1771 IR Inten -- 14.5884 5.3009 5.5100 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.02 0.02 0.12 0.01 -0.13 0.06 0.07 2 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 0.01 0.01 3 6 0.02 0.04 -0.02 0.06 0.05 -0.07 0.05 0.03 -0.01 4 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 0.02 0.05 0.00 5 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 -0.32 0.10 0.13 6 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 0.01 0.05 -0.01 7 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 0.01 0.01 0.03 8 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 0.05 0.02 -0.03 9 6 -0.04 0.00 0.08 0.10 0.08 -0.04 0.03 0.03 0.01 10 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 0.05 0.00 11 6 -0.01 0.09 -0.09 -0.18 0.01 -0.07 0.13 0.08 0.15 12 6 0.04 0.09 -0.04 0.00 0.12 0.12 0.06 -0.22 -0.09 13 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 0.14 0.24 0.26 14 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 0.28 -0.04 0.20 15 1 0.05 0.10 -0.03 0.04 0.15 0.26 -0.10 -0.35 -0.25 16 1 0.10 0.15 -0.14 -0.14 0.16 0.15 0.27 -0.37 -0.03 17 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 -0.06 0.09 -0.15 18 16 -0.04 0.02 0.19 0.02 -0.19 0.03 -0.01 -0.05 0.01 19 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 -0.07 -0.05 0.01 7 8 9 A A A Frequencies -- 345.4314 363.6961 392.4364 Red. masses -- 3.5129 6.8667 2.6571 Frc consts -- 0.2470 0.5352 0.2411 IR Inten -- 0.9001 35.0219 2.5043 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 3 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 4 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 5 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 6 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 7 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 8 1 -0.11 0.07 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 9 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 10 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 11 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 12 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 13 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 14 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 15 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 16 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 17 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 18 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 19 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4507 470.6427 512.2624 Red. masses -- 3.3250 2.9836 3.6151 Frc consts -- 0.3887 0.3894 0.5589 IR Inten -- 12.2084 7.9552 10.0239 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 0.02 0.00 0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 -0.01 -0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 4 6 -0.03 0.03 0.04 -0.11 0.17 0.02 0.09 0.08 0.03 5 1 0.24 -0.09 -0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 6 1 -0.11 0.04 0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 7 1 -0.05 -0.09 0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 8 1 -0.04 -0.02 0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 6 0.15 0.08 -0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 10 6 0.15 0.05 -0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 11 6 0.01 -0.07 0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 12 6 0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 13 1 0.18 0.05 -0.24 0.09 0.04 -0.03 0.27 0.13 -0.45 14 1 -0.28 -0.29 0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 15 1 0.12 0.06 -0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 16 1 -0.23 -0.23 0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 17 8 -0.07 0.00 -0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 18 16 -0.13 0.03 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 19 8 0.05 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.02 13 14 15 A A A Frequencies -- 562.0200 614.5687 618.2781 Red. masses -- 2.7391 1.8403 1.2965 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0189 6.2825 5.1200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 0.04 -0.09 0.10 -0.02 0.00 -0.02 2 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 0.02 0.00 -0.04 3 6 -0.10 0.04 -0.06 0.06 0.06 0.05 -0.02 -0.03 0.03 4 6 0.07 0.08 -0.11 0.00 -0.03 0.07 0.02 -0.06 0.02 5 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 -0.02 0.05 -0.01 6 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 0.10 -0.07 0.03 7 1 -0.13 0.06 -0.07 0.01 0.02 0.12 -0.05 -0.04 0.05 8 1 0.14 0.04 0.08 -0.06 -0.10 0.00 0.00 -0.02 -0.02 9 6 -0.05 0.03 0.02 0.01 0.07 -0.07 0.05 0.03 -0.04 10 6 0.15 -0.05 0.00 0.00 0.05 -0.06 0.03 0.03 -0.05 11 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.00 12 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 0.01 0.00 0.01 13 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 0.02 0.02 -0.04 14 1 0.16 0.16 -0.39 0.28 0.29 -0.45 -0.07 -0.05 0.10 15 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 -0.34 -0.32 0.54 16 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 0.34 0.29 -0.47 17 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 -0.06 0.01 0.03 18 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.01 19 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.4620 698.0979 751.3102 Red. masses -- 6.4416 3.5335 4.7986 Frc consts -- 1.5086 1.0146 1.5959 IR Inten -- 59.7769 47.4016 3.1268 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 2 6 -0.07 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 3 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 4 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 5 1 0.25 -0.07 -0.13 0.34 -0.26 -0.16 0.25 -0.22 -0.05 6 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 7 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 8 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 9 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 10 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 11 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 12 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 13 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 14 1 0.24 0.05 -0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 15 1 0.12 0.03 0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 16 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 17 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 18 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 19 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.2948 837.5979 864.4586 Red. masses -- 2.3183 3.9221 1.8654 Frc consts -- 0.9213 1.6212 0.8213 IR Inten -- 14.0326 3.1124 15.1169 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 4 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 5 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 6 1 -0.51 0.06 0.33 -0.35 0.25 -0.13 0.51 -0.08 -0.08 7 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 8 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 9 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 10 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 11 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 12 6 -0.12 0.00 -0.08 0.08 -0.05 0.02 -0.05 -0.03 -0.06 13 1 -0.05 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 14 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 15 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 16 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 17 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 18 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0305 948.8009 966.8514 Red. masses -- 1.7886 1.5847 1.5876 Frc consts -- 0.9154 0.8405 0.8744 IR Inten -- 7.2897 9.8344 3.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 2 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 3 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 4 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 5 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.22 6 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 7 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 8 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 9 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 10 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 11 6 -0.04 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 12 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 13 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 14 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 15 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 16 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 17 8 -0.02 -0.02 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 18 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.6152 1035.9193 1042.0027 Red. masses -- 1.3839 3.1441 1.4150 Frc consts -- 0.8644 1.9879 0.9052 IR Inten -- 15.0810 66.7560 132.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 2 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 3 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 4 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 5 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 6 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 7 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 8 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 9 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 10 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 11 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 12 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 13 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 14 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 15 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 16 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 17 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 18 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8693 1073.9754 1091.9247 Red. masses -- 2.0694 2.3572 1.9563 Frc consts -- 1.3722 1.6019 1.3743 IR Inten -- 9.5616 139.9298 117.4872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 2 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 3 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 4 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 5 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 6 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.21 7 1 0.02 -0.44 0.60 -0.10 0.27 -0.33 -0.11 0.02 0.03 8 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.44 -0.64 9 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 10 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 11 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 12 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 13 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 14 1 -0.02 -0.03 0.04 0.10 -0.08 0.00 0.01 0.08 -0.08 15 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 16 1 0.01 -0.08 0.10 -0.10 0.09 -0.08 0.05 -0.01 -0.01 17 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 18 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 19 8 0.00 -0.10 0.05 0.01 -0.18 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.5144 1145.9216 1195.4284 Red. masses -- 1.7398 1.1685 1.4612 Frc consts -- 1.2824 0.9040 1.2303 IR Inten -- 52.4965 3.5760 6.1359 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 4 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 5 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 6 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 7 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 8 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 10 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 13 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 14 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 15 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 16 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.09 -0.05 17 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 18 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.6243 1225.2550 1258.0270 Red. masses -- 1.5004 2.2675 1.8264 Frc consts -- 1.2701 2.0056 1.7031 IR Inten -- 20.4931 13.8866 41.9595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 4 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 5 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 6 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 7 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 8 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 10 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 11 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 12 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 13 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 14 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 15 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 16 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 17 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 18 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3388 1312.6382 1330.4564 Red. masses -- 2.2556 2.4288 1.1563 Frc consts -- 2.2853 2.4657 1.2060 IR Inten -- 16.4453 0.2482 18.1616 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 2 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 3 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 4 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 5 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 6 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 7 1 -0.04 -0.01 -0.03 0.14 -0.15 0.02 -0.06 0.04 -0.02 8 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 9 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 10 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.04 -0.01 12 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 13 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 14 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 15 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 16 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8148 1736.9422 1790.9207 Red. masses -- 1.4487 8.5741 9.7413 Frc consts -- 1.5575 15.2409 18.4086 IR Inten -- 40.1948 6.4345 6.4797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 5 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 7 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 8 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 9 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 10 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 11 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 12 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 13 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 14 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 15 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 16 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 16 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 43 44 45 A A A Frequencies -- 1803.4697 2705.5183 2720.1622 Red. masses -- 9.9227 1.0676 1.0704 Frc consts -- 19.0151 4.6042 4.6666 IR Inten -- 0.5018 55.6002 40.1996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 6 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 7 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 12 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.15 0.06 -0.07 14 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.13 15 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 16 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 46 47 48 A A A Frequencies -- 2723.7117 2729.3765 2757.8687 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7834 4.7990 4.8051 IR Inten -- 78.7639 75.7381 100.4138 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 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 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 -0.01 -0.03 0.00 5 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.44 -0.09 7 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 8 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 12 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 13 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 14 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 15 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 16 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2773.0490 2781.0456 2789.7307 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9019 4.8095 4.8370 IR Inten -- 157.4763 169.5256 124.1677 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 -0.13 0.07 -0.42 0.01 0.00 0.03 -0.02 0.01 -0.05 6 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 0.01 0.07 -0.01 7 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.01 8 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 0.05 0.01 12 6 0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 13 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 0.52 -0.18 0.25 14 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 -0.24 -0.44 -0.42 15 1 -0.05 0.06 0.00 -0.37 0.48 0.04 0.19 -0.24 -0.02 16 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 0.10 0.22 0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 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 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 1329.756971611.149981862.11833 X 0.99514 -0.07502 0.06379 Y 0.07170 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35720 1.12016 0.96919 Zero-point vibrational energy 353111.6 (Joules/Mol) 84.39571 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.12 159.92 255.44 325.74 422.03 (Kelvin) 435.57 497.00 523.28 564.63 640.90 677.15 737.03 808.62 884.23 889.56 907.09 1004.41 1080.97 1181.66 1205.12 1243.76 1340.98 1365.11 1391.08 1481.38 1490.46 1499.21 1526.35 1545.21 1571.03 1609.29 1648.72 1719.95 1724.55 1762.87 1810.02 1886.72 1888.59 1914.23 1943.52 2499.07 2576.73 2594.79 3892.63 3913.70 3918.81 3926.96 3967.95 3989.79 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.483 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.449 Vibration 1 0.596 1.975 4.604 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143870D-45 -45.842029 -105.555174 Total V=0 0.104805D+17 16.020382 36.888292 Vib (Bot) 0.235046D-59 -59.628848 -137.300496 Vib (Bot) 1 0.370992D+01 0.569365 1.311011 Vib (Bot) 2 0.184227D+01 0.265352 0.610996 Vib (Bot) 3 0.113224D+01 0.053938 0.124198 Vib (Bot) 4 0.871301D+00 -0.059832 -0.137768 Vib (Bot) 5 0.650756D+00 -0.186582 -0.429620 Vib (Bot) 6 0.627220D+00 -0.202580 -0.466458 Vib (Bot) 7 0.535690D+00 -0.271086 -0.624200 Vib (Bot) 8 0.502722D+00 -0.298672 -0.687718 Vib (Bot) 9 0.456679D+00 -0.340389 -0.783774 Vib (Bot) 10 0.386393D+00 -0.412971 -0.950902 Vib (Bot) 11 0.358197D+00 -0.445878 -1.026672 Vib (Bot) 12 0.317330D+00 -0.498489 -1.147814 Vib (Bot) 13 0.275998D+00 -0.559094 -1.287361 Vib (Bot) 14 0.239319D+00 -0.621022 -1.429956 Vib (Bot) 15 0.236959D+00 -0.625327 -1.439869 Vib (V=0) 0.171223D+03 2.233563 5.142969 Vib (V=0) 1 0.424347D+01 0.627721 1.445380 Vib (V=0) 2 0.240891D+01 0.381821 0.879175 Vib (V=0) 3 0.173773D+01 0.239981 0.552578 Vib (V=0) 4 0.150457D+01 0.177413 0.408509 Vib (V=0) 5 0.132066D+01 0.120791 0.278132 Vib (V=0) 6 0.130213D+01 0.114653 0.263998 Vib (V=0) 7 0.123278D+01 0.090885 0.209270 Vib (V=0) 8 0.120903D+01 0.082439 0.189822 Vib (V=0) 9 0.117717D+01 0.070838 0.163111 Vib (V=0) 10 0.113190D+01 0.053809 0.123899 Vib (V=0) 11 0.111507D+01 0.047300 0.108913 Vib (V=0) 12 0.109220D+01 0.038301 0.088192 Vib (V=0) 13 0.107112D+01 0.029837 0.068702 Vib (V=0) 14 0.105432D+01 0.022974 0.052899 Vib (V=0) 15 0.105331D+01 0.022555 0.051935 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714997D+06 5.854304 13.480034 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002360 0.000003795 0.000000577 2 6 0.000037002 -0.000027065 0.000024786 3 6 0.000037830 -0.000027521 0.000010598 4 6 0.000001087 -0.000008846 -0.000026075 5 1 -0.000003963 0.000009152 -0.000004934 6 1 -0.000005449 0.000004911 0.000010237 7 1 -0.000003799 0.000003923 -0.000003613 8 1 0.000008184 0.000003976 -0.000011851 9 6 0.000006439 0.000003931 0.000013475 10 6 -0.000035679 -0.000005162 0.000002724 11 6 0.000009374 -0.000000615 -0.000000358 12 6 0.000005857 0.000014388 0.000027969 13 1 -0.000001738 -0.000000505 -0.000001722 14 1 0.000000267 -0.000000160 0.000000579 15 1 -0.000005332 -0.000003512 -0.000013572 16 1 -0.000003958 -0.000003476 -0.000009395 17 8 -0.000020856 0.000032034 -0.000023247 18 16 -0.000023666 -0.000016417 -0.000017300 19 8 0.000000759 0.000017169 0.000021122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037830 RMS 0.000015230 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026039 RMS 0.000007705 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04939 Eigenvalues --- 0.05621 0.05754 0.08009 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13702 0.14379 0.15114 Eigenvalues --- 0.15567 0.16564 0.20020 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27070 0.27924 Eigenvalues --- 0.28085 0.28590 0.30250 0.32564 0.34546 Eigenvalues --- 0.36374 0.43386 0.48689 0.64547 0.77300 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 46.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016038 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82110 0.00000 0.00000 -0.00002 -0.00002 2.82109 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53725 R3 2.04668 0.00000 0.00000 -0.00002 -0.00002 2.04666 R4 2.08724 -0.00001 0.00000 -0.00005 -0.00005 2.08719 R5 2.85341 -0.00002 0.00000 -0.00011 -0.00011 2.85330 R6 3.55093 0.00002 0.00000 0.00023 0.00023 3.55116 R7 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R8 2.09456 0.00000 0.00000 0.00002 0.00002 2.09459 R9 2.88511 -0.00001 0.00000 -0.00007 -0.00007 2.88504 R10 2.72881 0.00002 0.00000 0.00010 0.00010 2.72892 R11 2.03984 0.00001 0.00000 0.00005 0.00005 2.03988 R12 2.80500 0.00001 0.00000 0.00001 0.00001 2.80502 R13 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R14 2.52334 0.00001 0.00000 0.00002 0.00002 2.52336 R15 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04290 0.00000 0.00000 -0.00001 -0.00001 2.04289 R19 3.21644 0.00001 0.00000 0.00012 0.00012 3.21656 R20 2.75130 -0.00003 0.00000 -0.00005 -0.00005 2.75125 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07118 0.00001 0.00000 0.00007 0.00007 2.07125 A3 2.18561 -0.00001 0.00000 -0.00007 -0.00007 2.18553 A4 1.98918 0.00001 0.00000 0.00016 0.00016 1.98935 A5 1.92244 0.00000 0.00000 0.00014 0.00014 1.92258 A6 1.82977 -0.00002 0.00000 -0.00027 -0.00027 1.82951 A7 1.97249 0.00000 0.00000 -0.00004 -0.00004 1.97246 A8 1.92102 0.00000 0.00000 -0.00004 -0.00004 1.92098 A9 1.81540 0.00001 0.00000 0.00001 0.00001 1.81540 A10 2.00216 0.00000 0.00000 0.00000 0.00000 2.00216 A11 1.89801 0.00000 0.00000 0.00007 0.00007 1.89809 A12 1.86402 -0.00001 0.00000 -0.00013 -0.00013 1.86389 A13 1.99539 0.00000 0.00000 0.00002 0.00002 1.99541 A14 1.80341 -0.00001 0.00000 -0.00009 -0.00009 1.80332 A15 1.89121 0.00002 0.00000 0.00011 0.00011 1.89132 A16 2.00665 0.00001 0.00000 0.00005 0.00005 2.00670 A17 2.19891 -0.00001 0.00000 -0.00011 -0.00011 2.19880 A18 2.07731 0.00000 0.00000 0.00006 0.00006 2.07737 A19 1.96104 0.00000 0.00000 0.00002 0.00002 1.96106 A20 2.13032 -0.00001 0.00000 -0.00006 -0.00006 2.13025 A21 2.19182 0.00001 0.00000 0.00005 0.00005 2.19187 A22 1.96100 0.00000 0.00000 0.00004 0.00004 1.96104 A23 2.13978 0.00001 0.00000 0.00005 0.00005 2.13983 A24 2.18235 -0.00001 0.00000 -0.00009 -0.00009 2.18226 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00002 -0.00002 2.15355 A29 2.15652 0.00000 0.00000 0.00001 0.00001 2.15653 A30 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 A31 2.03460 -0.00002 0.00000 -0.00014 -0.00014 2.03446 A32 1.69164 0.00001 0.00000 0.00008 0.00008 1.69172 A33 1.86867 -0.00001 0.00000 -0.00005 -0.00005 1.86861 A34 1.94257 -0.00001 0.00000 -0.00015 -0.00015 1.94242 D1 3.12373 0.00000 0.00000 0.00002 0.00002 3.12375 D2 0.88558 -0.00001 0.00000 -0.00018 -0.00018 0.88539 D3 -1.05784 -0.00001 0.00000 -0.00011 -0.00011 -1.05795 D4 -0.01134 0.00000 0.00000 -0.00018 -0.00018 -0.01152 D5 -2.24949 0.00000 0.00000 -0.00038 -0.00038 -2.24987 D6 2.09028 -0.00001 0.00000 -0.00031 -0.00031 2.08997 D7 0.03629 0.00000 0.00000 0.00001 0.00001 0.03630 D8 -3.13269 0.00000 0.00000 -0.00010 -0.00010 -3.13279 D9 -3.11231 0.00000 0.00000 0.00022 0.00022 -3.11209 D10 0.00190 0.00000 0.00000 0.00012 0.00012 0.00201 D11 -0.87305 0.00001 0.00000 0.00024 0.00024 -0.87282 D12 2.27957 0.00001 0.00000 0.00024 0.00024 2.27981 D13 -3.12033 0.00000 0.00000 -0.00007 -0.00007 -3.12040 D14 0.03229 0.00000 0.00000 -0.00007 -0.00007 0.03223 D15 1.07969 0.00000 0.00000 -0.00001 -0.00001 1.07968 D16 -2.05087 -0.00001 0.00000 0.00000 0.00000 -2.05088 D17 0.93790 0.00001 0.00000 0.00016 0.00016 0.93807 D18 2.94223 0.00000 0.00000 0.00002 0.00002 2.94225 D19 3.08418 0.00001 0.00000 0.00017 0.00017 3.08435 D20 -1.19468 0.00000 0.00000 0.00003 0.00003 -1.19465 D21 -1.08113 0.00001 0.00000 0.00011 0.00011 -1.08102 D22 0.92319 0.00000 0.00000 -0.00003 -0.00003 0.92316 D23 3.09587 0.00000 0.00000 0.00002 0.00002 3.09590 D24 -0.02038 0.00000 0.00000 0.00013 0.00013 -0.02025 D25 -0.92834 0.00000 0.00000 0.00012 0.00012 -0.92822 D26 2.23859 0.00000 0.00000 0.00022 0.00022 2.23882 D27 1.10913 0.00002 0.00000 0.00022 0.00022 1.10935 D28 -2.00712 0.00001 0.00000 0.00032 0.00032 -2.00680 D29 0.87995 0.00000 0.00000 -0.00005 -0.00005 0.87990 D30 -2.26454 0.00000 0.00000 -0.00019 -0.00019 -2.26472 D31 -3.14053 0.00000 0.00000 0.00004 0.00004 -3.14049 D32 -0.00183 0.00000 0.00000 -0.00010 -0.00010 -0.00193 D33 -1.14005 0.00000 0.00000 0.00001 0.00001 -1.14004 D34 1.99865 0.00000 0.00000 -0.00013 -0.00013 1.99852 D35 -1.04277 0.00000 0.00000 -0.00002 -0.00002 -1.04280 D36 3.12233 0.00000 0.00000 0.00008 0.00008 3.12242 D37 0.99921 0.00000 0.00000 0.00005 0.00005 0.99926 D38 -0.00213 -0.00001 0.00000 -0.00013 -0.00013 -0.00227 D39 3.12811 0.00000 0.00000 -0.00013 -0.00013 3.12797 D40 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D41 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D42 -3.13674 0.00002 0.00000 0.00039 0.00039 -3.13635 D43 -0.00801 -0.00001 0.00000 -0.00007 -0.00007 -0.00808 D44 0.00157 0.00001 0.00000 0.00023 0.00023 0.00180 D45 3.13029 -0.00001 0.00000 -0.00023 -0.00023 3.13007 D46 3.12004 0.00000 0.00000 -0.00008 -0.00008 3.11996 D47 -0.00259 0.00000 0.00000 -0.00005 -0.00005 -0.00265 D48 -0.00909 0.00000 0.00000 -0.00008 -0.00008 -0.00917 D49 -3.13173 0.00000 0.00000 -0.00005 -0.00005 -3.13177 D50 0.06228 0.00000 0.00000 -0.00010 -0.00010 0.06218 D51 -1.88179 0.00001 0.00000 -0.00004 -0.00004 -1.88183 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-3.392686D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,10) 1.51 -DE/DX = 0.0 ! ! R6 R(2,18) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5267 -DE/DX = 0.0 ! ! R10 R(3,17) 1.444 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0794 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4843 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3333 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3353 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R17 R(12,15) 1.082 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7021 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1031 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6696 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2261 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9718 -DE/DX = 0.0 ! ! A5 A(1,2,10) 110.1478 -DE/DX = 0.0 ! ! A6 A(1,2,18) 104.8383 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.0155 -DE/DX = 0.0 ! ! A8 A(8,2,18) 110.0662 -DE/DX = 0.0 ! ! A9 A(10,2,18) 104.0146 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7152 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.7482 -DE/DX = 0.0 ! ! A12 A(4,3,17) 106.8006 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.3275 -DE/DX = 0.0 ! ! A14 A(7,3,17) 103.3279 -DE/DX = 0.0 ! ! A15 A(9,3,17) 108.3585 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9726 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9882 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0212 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.3595 -DE/DX = 0.0 ! ! A20 A(3,9,12) 122.0582 -DE/DX = 0.0 ! ! A21 A(10,9,12) 125.5822 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.3569 -DE/DX = 0.0 ! ! A23 A(2,10,11) 122.6003 -DE/DX = 0.0 ! ! A24 A(9,10,11) 125.0395 -DE/DX = 0.0 ! ! A25 A(10,11,13) 123.4196 -DE/DX = 0.0 ! ! A26 A(10,11,14) 123.6089 -DE/DX = 0.0 ! ! A27 A(13,11,14) 112.9637 -DE/DX = 0.0 ! ! A28 A(9,12,15) 123.39 -DE/DX = 0.0 ! ! A29 A(9,12,16) 123.5596 -DE/DX = 0.0 ! ! A30 A(15,12,16) 113.0468 -DE/DX = 0.0 ! ! A31 A(3,17,18) 116.5739 -DE/DX = 0.0 ! ! A32 A(2,18,17) 96.924 -DE/DX = 0.0 ! ! A33 A(2,18,19) 107.0666 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.3011 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.9765 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.7397 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) -60.6095 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6496 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -128.8864 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) 119.7643 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.0795 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.4898 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.3221 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.1087 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -50.0224 -DE/DX = 0.0 ! ! D12 D(1,2,10,11) 130.6096 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -178.7818 -DE/DX = 0.0 ! ! D14 D(8,2,10,11) 1.8502 -DE/DX = 0.0 ! ! D15 D(18,2,10,9) 61.8617 -DE/DX = 0.0 ! ! D16 D(18,2,10,11) -117.5063 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 53.738 -DE/DX = 0.0 ! ! D18 D(1,2,18,19) 168.5774 -DE/DX = 0.0 ! ! D19 D(8,2,18,17) 176.7106 -DE/DX = 0.0 ! ! D20 D(8,2,18,19) -68.45 -DE/DX = 0.0 ! ! D21 D(10,2,18,17) -61.9444 -DE/DX = 0.0 ! ! D22 D(10,2,18,19) 52.895 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3803 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1677 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -53.1902 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 128.2618 -DE/DX = 0.0 ! ! D27 D(17,3,4,1) 63.5484 -DE/DX = 0.0 ! ! D28 D(17,3,4,6) -114.9996 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 50.4173 -DE/DX = 0.0 ! ! D30 D(4,3,9,12) -129.7484 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -179.9389 -DE/DX = 0.0 ! ! D32 D(7,3,9,12) -0.1046 -DE/DX = 0.0 ! ! D33 D(17,3,9,10) -65.3198 -DE/DX = 0.0 ! ! D34 D(17,3,9,12) 114.5145 -DE/DX = 0.0 ! ! D35 D(4,3,17,18) -59.7465 -DE/DX = 0.0 ! ! D36 D(7,3,17,18) 178.8966 -DE/DX = 0.0 ! ! D37 D(9,3,17,18) 57.2503 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -0.1223 -DE/DX = 0.0 ! ! D39 D(3,9,10,11) 179.2274 -DE/DX = 0.0 ! ! D40 D(12,9,10,2) -179.9496 -DE/DX = 0.0 ! ! D41 D(12,9,10,11) -0.5999 -DE/DX = 0.0 ! ! D42 D(3,9,12,15) -179.7217 -DE/DX = 0.0 ! ! D43 D(3,9,12,16) -0.459 -DE/DX = 0.0 ! ! D44 D(10,9,12,15) 0.0898 -DE/DX = 0.0 ! ! D45 D(10,9,12,16) 179.3526 -DE/DX = 0.0 ! ! D46 D(2,10,11,13) 178.7652 -DE/DX = 0.0 ! ! D47 D(2,10,11,14) -0.1487 -DE/DX = 0.0 ! ! D48 D(9,10,11,13) -0.5209 -DE/DX = 0.0 ! ! D49 D(9,10,11,14) -179.4348 -DE/DX = 0.0 ! ! D50 D(3,17,18,2) 3.5683 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:36:45 2017.