Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.17647 -0.35604 0. C 0.1494 -0.77552 0.00004 C 1.2125 0.15717 0.00032 C 0.90818 1.52475 0.00053 C -0.43833 1.94138 0.0005 C -1.47476 1.01351 0.00024 H 2.73137 -1.0663 -0.87522 H -1.98243 -1.08801 -0.00021 H 0.37542 -1.8412 -0.00012 C 2.58434 -0.40335 0.00052 C 1.94027 2.61082 0.00082 H -0.67049 3.00605 0.00068 H -2.51054 1.34622 0.00023 H 1.8545 3.24898 0.90437 S 4.04314 0.77532 -0.00075 O 4.1163 0.702 -1.43117 O 3.29698 2.16205 -0.00023 H 1.85383 3.25008 -0.90192 H 2.73157 -1.06499 0.87723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 estimate D2E/DX2 ! ! R2 R(1,6) 1.4017 estimate D2E/DX2 ! ! R3 R(1,8) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4142 estimate D2E/DX2 ! ! R5 R(2,9) 1.0894 estimate D2E/DX2 ! ! R6 R(3,4) 1.401 estimate D2E/DX2 ! ! R7 R(3,10) 1.4819 estimate D2E/DX2 ! ! R8 R(4,5) 1.4095 estimate D2E/DX2 ! ! R9 R(4,11) 1.4983 estimate D2E/DX2 ! ! R10 R(5,6) 1.3911 estimate D2E/DX2 ! ! R11 R(5,12) 1.0897 estimate D2E/DX2 ! ! R12 R(6,13) 1.0879 estimate D2E/DX2 ! ! R13 R(7,10) 1.1082 estimate D2E/DX2 ! ! R14 R(10,15) 1.8755 estimate D2E/DX2 ! ! R15 R(10,19) 1.1082 estimate D2E/DX2 ! ! R16 R(11,14) 1.1095 estimate D2E/DX2 ! ! R17 R(11,17) 1.429 estimate D2E/DX2 ! ! R18 R(11,18) 1.1095 estimate D2E/DX2 ! ! R19 R(15,16) 1.4342 estimate D2E/DX2 ! ! R20 R(15,17) 1.5747 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8435 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.1978 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9587 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.182 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.531 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.287 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7163 estimate D2E/DX2 ! ! A8 A(2,3,10) 116.5141 estimate D2E/DX2 ! ! A9 A(4,3,10) 124.7696 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.7381 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.9147 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.3472 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.9703 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.4939 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5358 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.5498 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0945 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.3557 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.4254 estimate D2E/DX2 ! ! A20 A(3,10,15) 118.8386 estimate D2E/DX2 ! ! A21 A(3,10,19) 110.4213 estimate D2E/DX2 ! ! A22 A(7,10,15) 105.7974 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.5001 estimate D2E/DX2 ! ! A24 A(15,10,19) 105.8086 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.3364 estimate D2E/DX2 ! ! A26 A(4,11,17) 115.237 estimate D2E/DX2 ! ! A27 A(4,11,18) 111.3353 estimate D2E/DX2 ! ! A28 A(14,11,17) 104.7512 estimate D2E/DX2 ! ! A29 A(14,11,18) 108.976 estimate D2E/DX2 ! ! A30 A(17,11,18) 104.7327 estimate D2E/DX2 ! ! A31 A(10,15,16) 90.4712 estimate D2E/DX2 ! ! A32 A(10,15,17) 100.6535 estimate D2E/DX2 ! ! A33 A(16,15,17) 93.9863 estimate D2E/DX2 ! ! A34 A(11,17,15) 136.5866 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0005 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9985 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9996 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0007 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.001 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9988 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.9998 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0004 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0007 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 179.9921 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9996 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0068 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0013 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9996 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -179.9908 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.0083 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.4846 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 179.9429 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -57.5869 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.5231 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -0.0648 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 122.4054 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0008 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.999 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -180.0 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -0.0001 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -119.0505 estimate D2E/DX2 ! ! D28 D(3,4,11,17) 0.0486 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 119.1225 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 60.9486 estimate D2E/DX2 ! ! D31 D(5,4,11,17) -179.9523 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -60.8784 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0004 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9994 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9998 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0004 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -94.0884 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 0.0569 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 30.6492 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 124.7946 estimate D2E/DX2 ! ! D41 D(19,10,15,16) 141.1698 estimate D2E/DX2 ! ! D42 D(19,10,15,17) -124.6849 estimate D2E/DX2 ! ! D43 D(4,11,17,15) -0.0489 estimate D2E/DX2 ! ! D44 D(14,11,17,15) 122.6383 estimate D2E/DX2 ! ! D45 D(18,11,17,15) -122.7213 estimate D2E/DX2 ! ! D46 D(10,15,17,11) -0.0019 estimate D2E/DX2 ! ! D47 D(16,15,17,11) 91.23 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176471 -0.356037 0.000000 2 6 0 0.149400 -0.775519 0.000043 3 6 0 1.212498 0.157172 0.000315 4 6 0 0.908181 1.524749 0.000528 5 6 0 -0.438331 1.941381 0.000496 6 6 0 -1.474756 1.013512 0.000239 7 1 0 2.731368 -1.066300 -0.875220 8 1 0 -1.982430 -1.088009 -0.000205 9 1 0 0.375424 -1.841204 -0.000118 10 6 0 2.584338 -0.403346 0.000519 11 6 0 1.940269 2.610820 0.000815 12 1 0 -0.670487 3.006053 0.000678 13 1 0 -2.510542 1.346216 0.000226 14 1 0 1.854498 3.248984 0.904368 15 16 0 4.043140 0.775316 -0.000753 16 8 0 4.116296 0.701998 -1.431167 17 8 0 3.296975 2.162051 -0.000234 18 1 0 1.853825 3.250081 -0.901916 19 1 0 2.731565 -1.064987 0.877225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390647 0.000000 3 C 2.443472 1.414245 0.000000 4 C 2.807691 2.422185 1.401027 0.000000 5 C 2.413085 2.779743 2.430769 1.409495 0.000000 6 C 1.401656 2.416302 2.820399 2.437161 1.391085 7 H 4.067148 2.741751 2.137852 3.287017 4.456458 8 H 1.088739 2.154611 3.429000 3.896426 3.400213 9 H 2.148045 1.089390 2.166610 3.407854 3.869127 10 C 3.761107 2.463217 1.481933 2.554810 3.825477 11 C 4.303058 3.830732 2.559304 1.498251 2.471009 12 H 3.399951 3.869432 3.414931 2.164822 1.089689 13 H 2.162732 3.402507 3.908306 3.423382 2.155987 14 H 4.795918 4.463383 3.284627 2.164585 2.789960 15 S 5.340814 4.191217 2.897350 3.223293 4.630690 16 O 5.584000 4.468521 3.282989 3.608140 4.932581 17 O 5.133467 4.305409 2.892159 2.472345 3.741819 18 H 4.795856 4.463636 3.285028 2.164583 2.789448 19 H 4.067540 2.742411 2.137805 3.286344 4.455911 6 7 8 9 10 6 C 0.000000 7 H 4.773209 0.000000 8 H 2.161972 4.794373 0.000000 9 H 3.401848 2.629972 2.475233 0.000000 10 C 4.299271 1.108172 4.617806 2.635666 0.000000 11 C 3.770118 3.861928 5.391559 4.719032 3.082211 12 H 2.148736 5.378092 4.299132 4.958813 4.713585 13 H 1.087908 5.836460 2.490854 4.299819 5.386907 14 H 4.110805 4.749475 5.860868 5.377338 3.832639 15 S 5.523035 2.424250 6.307097 4.505365 1.875460 16 O 5.779777 2.313867 6.515077 4.744460 2.370317 17 O 4.908010 3.392309 6.199597 4.955957 2.662539 18 H 4.110423 4.404763 5.860799 5.377740 3.833480 19 H 4.773091 1.752446 4.795014 2.631282 1.108178 11 12 13 14 15 11 C 0.000000 12 H 2.640503 0.000000 13 H 4.626980 2.478076 0.000000 14 H 1.109512 2.692809 4.846811 0.000000 15 S 2.791262 5.214832 6.578501 3.424680 0.000000 16 O 3.229438 5.502013 6.810204 4.130084 1.434158 17 O 1.429002 4.056241 5.864541 2.020017 1.574737 18 H 1.109527 2.691909 4.846263 1.806284 3.424859 19 H 3.860803 5.377328 5.836327 4.402310 2.424415 16 17 18 19 16 O 0.000000 17 O 2.202410 0.000000 18 H 3.448421 2.019783 0.000000 19 H 3.219998 3.391666 4.749272 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 2.994981 -0.924050 0.063132 2 6 0 1.721274 -1.467708 -0.063381 3 6 0 0.574459 -0.641767 -0.115592 4 6 0 0.741035 0.747112 -0.037224 5 6 0 2.035500 1.289907 0.090881 6 6 0 3.155381 0.466216 0.141050 7 1 0 -0.880198 -2.044327 0.582412 8 1 0 3.866870 -1.574951 0.101743 9 1 0 1.602496 -2.548932 -0.123532 10 6 0 -0.730881 -1.330041 -0.251581 11 6 0 -0.390194 1.728524 -0.080896 12 1 0 2.160463 2.370710 0.151481 13 1 0 4.149923 0.895900 0.240058 14 1 0 -0.296998 2.413617 -0.948640 15 16 0 -2.294679 -0.297367 -0.325532 16 8 0 -2.472799 -0.444314 1.089915 17 8 0 -1.691677 1.152751 -0.210024 18 1 0 -0.438887 2.330089 0.850125 19 1 0 -0.742321 -1.960881 -1.162607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3228581 0.7098947 0.5785454 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.659694611750 -1.746201812191 0.119301566508 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.252736858221 -2.773565720419 -0.119773190246 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.085569488123 -1.212764082859 -0.218437822308 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.400353170630 1.411837904911 -0.070342624397 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.846537796019 2.437570771025 0.171741112359 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.962806237262 0.881019853041 0.266546370419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.663333442738 -3.863218295896 1.100599891053 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.307325594970 -2.976226414465 0.192266775000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.028278072593 -4.816782653340 -0.233441287622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.381164803943 -2.513413581233 -0.475418855170 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.737360671219 3.266436968589 -0.152870746403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.082683788312 4.479992199083 0.286257494548 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.842218154334 1.693004982661 0.453643901550 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.561244205750 4.561075492025 -1.792669248742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -4.336315085917 -0.561942606624 -0.615165995606 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -4.672913748437 -0.839632185996 2.059641012197 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.196806644816 2.178383812097 -0.396887411457 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.829376889446 4.403229678416 1.606503104908 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.402782672637 -3.705528096489 -2.197008371484 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 343.2195820512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.388791293475E-01 A.U. after 22 cycles NFock= 21 Conv=0.60D-08 -V/T= 0.9989 ********************************************************************** 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 -- -1.18876 -1.10300 -1.05909 -0.99275 -0.98595 Alpha occ. eigenvalues -- -0.91319 -0.86749 -0.80508 -0.78236 -0.68965 Alpha occ. eigenvalues -- -0.65413 -0.61936 -0.59707 -0.57912 -0.56436 Alpha occ. eigenvalues -- -0.54400 -0.53352 -0.52055 -0.50877 -0.48856 Alpha occ. eigenvalues -- -0.47505 -0.45850 -0.44558 -0.42969 -0.39759 Alpha occ. eigenvalues -- -0.39308 -0.35546 -0.34369 -0.33143 Alpha virt. eigenvalues -- 0.00595 0.01057 0.01105 0.03174 0.05450 Alpha virt. eigenvalues -- 0.09230 0.11678 0.12952 0.14644 0.16698 Alpha virt. eigenvalues -- 0.17422 0.17794 0.18131 0.18815 0.19008 Alpha virt. eigenvalues -- 0.19445 0.20357 0.20547 0.21100 0.22083 Alpha virt. eigenvalues -- 0.22401 0.22458 0.22561 0.22936 0.23202 Alpha virt. eigenvalues -- 0.24336 0.26284 0.28602 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18876 -1.10300 -1.05909 -0.99275 -0.98595 1 1 C 1S 0.00527 0.32429 -0.17922 -0.10645 0.35624 2 1PX -0.00605 -0.10440 0.03827 -0.07417 -0.03087 3 1PY 0.00135 0.07467 -0.02790 -0.12304 0.01048 4 1PZ -0.00031 -0.00541 0.00188 -0.01176 -0.00260 5 2 C 1S 0.02407 0.33896 -0.15696 0.24814 0.22939 6 1PX -0.01833 0.00180 -0.02857 -0.16536 0.12296 7 1PY 0.00861 0.12909 -0.03531 -0.00211 0.01339 8 1PZ -0.00043 0.00491 -0.00417 -0.01486 0.00943 9 3 C 1S 0.09407 0.37577 -0.04413 0.41858 -0.09370 10 1PX -0.04736 0.10195 -0.06520 -0.07364 0.08544 11 1PY 0.00564 0.05968 0.06395 -0.13612 -0.12491 12 1PZ -0.00006 0.00766 -0.00512 -0.01748 -0.00045 13 4 C 1S 0.06161 0.40279 0.11010 -0.03709 -0.36776 14 1PX -0.03335 0.07521 -0.12994 -0.11330 0.04516 15 1PY -0.02154 -0.05970 0.07809 -0.18257 -0.09673 16 1PZ -0.00194 0.00058 -0.00915 -0.01917 -0.00014 17 5 C 1S 0.00898 0.35715 -0.05709 -0.33248 -0.15963 18 1PX -0.00908 -0.03456 -0.06656 -0.06164 0.16798 19 1PY -0.00649 -0.12320 0.05052 0.02531 -0.04869 20 1PZ -0.00072 -0.00954 -0.00326 -0.00339 0.01137 21 6 C 1S 0.00352 0.32660 -0.15575 -0.33131 0.19444 22 1PX -0.00433 -0.12185 0.02908 0.05412 0.03298 23 1PY -0.00171 -0.04535 0.03819 -0.03989 -0.12857 24 1PZ -0.00037 -0.01235 0.00422 0.00281 -0.00368 25 7 H 1S 0.07961 0.03671 -0.03539 0.17515 -0.04106 26 8 H 1S 0.00047 0.09208 -0.06012 -0.04118 0.14734 27 9 H 1S 0.01011 0.09947 -0.05417 0.12721 0.09039 28 10 C 1S 0.18995 0.10530 -0.04154 0.42192 -0.09103 29 1PX -0.06744 0.08706 0.01225 0.12507 -0.00550 30 1PY 0.06634 0.02793 0.02697 0.01067 -0.01761 31 1PZ 0.01962 0.00118 -0.01361 -0.00485 -0.01242 32 11 C 1S 0.06840 0.19300 0.40059 -0.09503 -0.30282 33 1PX -0.04308 0.04744 -0.14248 -0.01676 -0.18507 34 1PY -0.05944 -0.05416 -0.08350 -0.02960 -0.00462 35 1PZ -0.00042 -0.00193 -0.02323 -0.00589 -0.01660 36 12 H 1S 0.00177 0.10919 -0.00343 -0.14379 -0.08961 37 13 H 1S -0.00006 0.09255 -0.05137 -0.13502 0.07807 38 14 H 1S 0.01595 0.07522 0.15484 -0.05065 -0.13571 39 15 S 1S 0.58377 -0.06798 -0.07128 0.00306 0.04480 40 1PX 0.09791 0.03908 0.10178 0.10141 0.03955 41 1PY 0.06355 0.00517 0.16856 -0.05945 0.18365 42 1PZ 0.27694 -0.05853 -0.13678 -0.09097 -0.08408 43 1D 0 0.04419 -0.01540 -0.04936 -0.02950 -0.04018 44 1D+1 -0.01675 0.00438 0.01092 0.00634 0.00628 45 1D-1 -0.01162 0.00300 0.00997 0.00378 0.00815 46 1D+2 -0.01385 0.00449 -0.00965 0.00620 -0.02820 47 1D-2 0.01394 -0.00046 0.02119 -0.01288 0.02429 48 16 O 1S 0.49223 -0.11776 -0.30071 -0.18984 -0.20102 49 1PX 0.06097 0.00116 0.00182 0.02278 -0.00377 50 1PY 0.04044 -0.00664 0.01649 -0.02590 0.03372 51 1PZ -0.28783 0.05510 0.11887 0.05216 0.04982 52 17 O 1S 0.34224 0.06128 0.62914 -0.06467 0.42193 53 1PX -0.01736 0.07801 0.20474 0.00066 -0.10511 54 1PY -0.18331 0.02751 0.02338 -0.02247 -0.11786 55 1PZ 0.02254 -0.00193 -0.00965 -0.01721 -0.03198 56 18 H 1S 0.02023 0.07220 0.14719 -0.05270 -0.13588 57 19 H 1S 0.06103 0.04369 -0.02142 0.19259 -0.03089 6 7 8 9 10 O O O O O Eigenvalues -- -0.91319 -0.86749 -0.80508 -0.78236 -0.68965 1 1 C 1S 0.28314 0.16991 -0.28554 -0.07480 -0.19638 2 1PX -0.07044 0.15246 -0.05135 -0.17745 -0.05767 3 1PY -0.13547 0.11661 0.10008 -0.22303 0.12529 4 1PZ -0.01213 0.01726 0.00152 -0.02471 0.00090 5 2 C 1S 0.29961 -0.17199 0.04971 0.32885 0.16377 6 1PX 0.12851 0.06748 -0.24721 0.04619 -0.22793 7 1PY -0.01610 -0.06121 0.01055 -0.18356 -0.01009 8 1PZ 0.00991 0.00265 -0.01778 -0.00635 -0.02096 9 3 C 1S -0.04699 -0.16159 0.17356 -0.24357 0.13483 10 1PX 0.11447 -0.22552 0.04431 0.08801 0.11342 11 1PY -0.04743 -0.13527 -0.16942 -0.27257 -0.12524 12 1PZ 0.01218 -0.02495 0.00056 -0.00578 -0.00163 13 4 C 1S -0.06545 -0.23842 -0.21113 -0.15998 -0.15005 14 1PX -0.14749 -0.12023 0.08420 0.16879 -0.18890 15 1PY 0.04676 0.11902 -0.12063 0.30465 -0.02354 16 1PZ -0.00675 -0.00387 0.00627 0.02784 -0.01868 17 5 C 1S -0.31959 -0.04238 0.13242 0.32099 -0.14537 18 1PX -0.06671 0.19086 0.21150 -0.02670 0.23444 19 1PY 0.02061 0.02505 -0.01002 0.18384 0.00625 20 1PZ -0.00303 0.01630 0.01739 0.00556 0.01834 21 6 C 1S -0.16908 0.32108 0.15086 -0.18449 0.21518 22 1PX 0.06830 0.10234 -0.04439 -0.13557 0.13535 23 1PY -0.18319 -0.04196 0.20822 0.18635 0.13383 24 1PZ -0.00275 0.00567 0.00644 -0.00194 0.01627 25 7 H 1S -0.07194 0.21207 0.03312 0.08168 -0.16646 26 8 H 1S 0.14129 0.10742 -0.18707 -0.03884 -0.16736 27 9 H 1S 0.13602 -0.04366 0.03270 0.25433 0.09594 28 10 C 1S -0.20874 0.42422 0.00836 0.07913 -0.22160 29 1PX 0.02424 -0.07625 0.18232 -0.08709 0.06293 30 1PY -0.02707 -0.07512 -0.07199 -0.13433 0.15156 31 1PZ 0.02472 -0.01864 0.03527 -0.02275 0.00206 32 11 C 1S 0.32357 0.21983 -0.08327 0.06218 0.23394 33 1PX -0.06725 -0.07448 -0.26085 0.03277 0.09550 34 1PY 0.05184 0.07202 0.03189 0.13396 0.15678 35 1PZ 0.00196 -0.00735 -0.00807 0.00439 0.00630 36 12 H 1S -0.13631 0.01041 0.06853 0.25241 -0.04385 37 13 H 1S -0.08159 0.18889 0.09203 -0.11253 0.21158 38 14 H 1S 0.15241 0.11898 -0.03696 0.07855 0.17516 39 15 S 1S -0.17071 0.02497 -0.33845 0.10704 0.27653 40 1PX -0.12043 0.10285 -0.09717 0.00769 -0.05446 41 1PY -0.08141 -0.20788 -0.02185 -0.01090 0.08591 42 1PZ 0.14098 -0.03743 0.12537 -0.03840 -0.03706 43 1D 0 0.05873 -0.00410 0.04147 -0.01119 0.00462 44 1D+1 -0.00933 0.00206 -0.00683 0.00070 -0.00169 45 1D-1 -0.00980 -0.00386 -0.00714 0.00054 0.00539 46 1D+2 0.02190 0.02600 0.01123 -0.00995 -0.00055 47 1D-2 -0.00650 -0.03471 -0.00362 -0.00481 0.01644 48 16 O 1S 0.33654 -0.06642 0.35526 -0.10345 -0.22970 49 1PX -0.02732 0.03995 -0.03949 0.00547 -0.01283 50 1PY -0.01200 -0.07188 -0.01733 -0.00840 0.07673 51 1PZ -0.03034 0.00260 0.07654 -0.02993 -0.15621 52 17 O 1S -0.06115 -0.11692 0.22329 0.02066 -0.20752 53 1PX 0.19716 0.18579 0.12317 -0.06259 -0.06015 54 1PY 0.22810 0.14241 0.26796 -0.01057 -0.14208 55 1PZ 0.05587 0.01171 0.05246 -0.01693 -0.01570 56 18 H 1S 0.15483 0.11338 -0.02658 0.07311 0.16334 57 19 H 1S -0.09638 0.22505 0.01040 0.09430 -0.16021 11 12 13 14 15 O O O O O Eigenvalues -- -0.65413 -0.61936 -0.59707 -0.57912 -0.56436 1 1 C 1S 0.06711 -0.02079 0.01730 0.14900 -0.09523 2 1PX 0.26399 0.01288 0.00658 0.23561 0.27326 3 1PY -0.09697 -0.27105 0.00913 -0.17251 0.01634 4 1PZ 0.01657 -0.00833 0.05037 0.00332 0.02421 5 2 C 1S -0.02137 0.09455 -0.02000 -0.14212 0.05343 6 1PX -0.07661 0.13655 -0.01234 -0.03926 -0.24258 7 1PY -0.19814 -0.22030 0.02138 0.15940 -0.21994 8 1PZ -0.01509 0.00728 0.08183 -0.00625 -0.02700 9 3 C 1S 0.07469 0.00921 0.00977 0.23494 -0.04288 10 1PX -0.20170 -0.11833 -0.02391 -0.07827 0.19951 11 1PY -0.12594 0.17128 -0.02999 -0.01105 0.01311 12 1PZ -0.02198 0.01435 0.16398 -0.02945 0.02253 13 4 C 1S 0.07033 0.04420 -0.01527 -0.13970 0.19744 14 1PX -0.14323 -0.20521 0.00626 0.12240 0.16861 15 1PY 0.17036 -0.12287 -0.00355 -0.17195 0.04622 16 1PZ 0.00100 -0.01062 0.24527 -0.02665 0.01500 17 5 C 1S 0.00544 0.07287 0.01292 0.14093 -0.05509 18 1PX -0.05237 0.19117 -0.02565 0.00616 -0.28678 19 1PY 0.22630 0.16678 -0.00203 0.28447 -0.05318 20 1PZ 0.00830 0.02814 0.11403 -0.00131 -0.02509 21 6 C 1S 0.03755 0.00474 -0.01527 -0.16566 0.05867 22 1PX 0.26057 0.09324 -0.02694 0.01253 0.34657 23 1PY 0.01690 0.27418 -0.03084 -0.00955 -0.02729 24 1PZ 0.02213 0.02309 0.05646 -0.00743 0.02680 25 7 H 1S 0.00367 -0.09502 0.10464 -0.11018 0.06840 26 8 H 1S 0.20653 0.10441 0.00991 0.27968 0.09771 27 9 H 1S 0.12164 0.17548 -0.02623 -0.18281 0.20380 28 10 C 1S 0.03307 -0.07971 0.01395 -0.02842 -0.06231 29 1PX 0.30031 -0.07057 0.01342 0.15651 -0.12421 30 1PY -0.00914 0.22891 -0.01334 0.19362 -0.20790 31 1PZ 0.02172 0.04627 0.20163 0.00341 -0.00306 32 11 C 1S 0.01037 -0.08760 0.00337 -0.03252 -0.08475 33 1PX 0.26480 -0.10991 -0.05645 -0.17482 -0.05462 34 1PY -0.03442 -0.34203 0.00191 0.25410 -0.08039 35 1PZ 0.03855 -0.00437 0.55356 -0.06150 -0.01209 36 12 H 1S 0.14461 0.15520 0.00820 0.27409 -0.09289 37 13 H 1S 0.17644 0.13183 -0.02906 -0.08124 0.24713 38 14 H 1S -0.01018 -0.18893 -0.29290 0.12134 -0.07795 39 15 S 1S -0.23076 0.02048 -0.04057 0.14175 0.10616 40 1PX -0.03604 0.13951 0.00293 -0.14515 -0.19419 41 1PY 0.29273 -0.15575 0.01644 -0.06315 -0.16429 42 1PZ 0.04298 0.01205 0.15365 0.01149 0.01489 43 1D 0 -0.01737 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0.00000 41 42 43 44 45 41 1PY 0.71247 42 1PZ 0.00000 0.87305 43 1D 0 0.00000 0.00000 0.10184 44 1D+1 0.00000 0.00000 0.00000 0.08435 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.07537 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02987 47 1D-2 0.00000 0.06940 48 16 O 1S 0.00000 0.00000 1.86674 49 1PX 0.00000 0.00000 0.00000 1.78147 50 1PY 0.00000 0.00000 0.00000 0.00000 1.69143 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.39532 52 17 O 1S 0.00000 1.79699 53 1PX 0.00000 0.00000 1.43048 54 1PY 0.00000 0.00000 0.00000 1.53274 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.88244 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85066 57 19 H 1S 0.00000 0.83426 Gross orbital populations: 1 1 1 C 1S 1.10438 2 1PX 1.02551 3 1PY 1.00264 4 1PZ 0.97719 5 2 C 1S 1.11066 6 1PX 0.98568 7 1PY 1.07510 8 1PZ 1.04819 9 3 C 1S 1.07729 10 1PX 0.91778 11 1PY 0.93248 12 1PZ 0.93271 13 4 C 1S 1.10088 14 1PX 0.97846 15 1PY 0.99006 16 1PZ 1.05320 17 5 C 1S 1.10444 18 1PX 0.96823 19 1PY 1.06240 20 1PZ 0.99936 21 6 C 1S 1.10363 22 1PX 1.04908 23 1PY 0.99236 24 1PZ 1.02518 25 7 H 1S 0.79009 26 8 H 1S 0.85620 27 9 H 1S 0.84701 28 10 C 1S 1.14156 29 1PX 1.11224 30 1PY 1.16730 31 1PZ 1.19728 32 11 C 1S 1.09541 33 1PX 0.76398 34 1PY 0.95952 35 1PZ 1.12265 36 12 H 1S 0.85531 37 13 H 1S 0.85092 38 14 H 1S 0.86991 39 15 S 1S 1.82099 40 1PX 0.92389 41 1PY 0.71247 42 1PZ 0.87305 43 1D 0 0.10184 44 1D+1 0.08435 45 1D-1 0.07537 46 1D+2 0.02987 47 1D-2 0.06940 48 16 O 1S 1.86674 49 1PX 1.78147 50 1PY 1.69143 51 1PZ 1.39532 52 17 O 1S 1.79699 53 1PX 1.43048 54 1PY 1.53274 55 1PZ 1.88244 56 18 H 1S 0.85066 57 19 H 1S 0.83426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.109716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.219637 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.860251 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122595 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.134431 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170247 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790095 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856203 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847014 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.618372 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.941550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855306 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850920 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869909 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.691222 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.734961 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.642647 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850661 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834264 Mulliken charges: 1 1 C -0.109716 2 C -0.219637 3 C 0.139749 4 C -0.122595 5 C -0.134431 6 C -0.170247 7 H 0.209905 8 H 0.143797 9 H 0.152986 10 C -0.618372 11 C 0.058450 12 H 0.144694 13 H 0.149080 14 H 0.130091 15 S 1.308778 16 O -0.734961 17 O -0.642647 18 H 0.149339 19 H 0.165736 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034081 2 C -0.066650 3 C 0.139749 4 C -0.122595 5 C 0.010263 6 C -0.021167 10 C -0.242731 11 C 0.337880 15 S 1.308778 16 O -0.734961 17 O -0.642647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7282 Y= -0.5511 Z= -4.2124 Tot= 4.5864 N-N= 3.432195820512D+02 E-N=-6.147888681330D+02 KE=-3.447443572670D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188764 -0.946375 2 O -1.103002 -1.105635 3 O -1.059087 -0.934590 4 O -0.992749 -1.000477 5 O -0.985947 -0.935025 6 O -0.913188 -0.866784 7 O -0.867485 -0.855827 8 O -0.805075 -0.725506 9 O -0.782364 -0.776563 10 O -0.689651 -0.672666 11 O -0.654128 -0.576718 12 O -0.619357 -0.565924 13 O -0.597067 -0.550223 14 O -0.579119 -0.566063 15 O -0.564362 -0.517474 16 O -0.543996 -0.537602 17 O -0.533523 -0.483189 18 O -0.520554 -0.497159 19 O -0.508767 -0.442138 20 O -0.488559 -0.426877 21 O -0.475047 -0.431629 22 O -0.458498 -0.425474 23 O -0.445581 -0.436142 24 O -0.429690 -0.349352 25 O -0.397590 -0.287579 26 O -0.393083 -0.272063 27 O -0.355463 -0.390055 28 O -0.343687 -0.387003 29 O -0.331426 -0.275108 30 V 0.005948 -0.286385 31 V 0.010566 -0.283782 32 V 0.011049 -0.147103 33 V 0.031739 -0.143600 34 V 0.054501 -0.111789 35 V 0.092298 -0.245049 36 V 0.116779 -0.127086 37 V 0.129522 -0.210231 38 V 0.146438 -0.194179 39 V 0.166983 -0.228811 40 V 0.174219 -0.202976 41 V 0.177936 -0.173480 42 V 0.181310 -0.204387 43 V 0.188153 -0.199099 44 V 0.190079 -0.259664 45 V 0.194455 -0.248211 46 V 0.203568 -0.249993 47 V 0.205475 -0.261383 48 V 0.211003 -0.250772 49 V 0.220830 -0.237504 50 V 0.224006 -0.227486 51 V 0.224577 -0.136244 52 V 0.225611 -0.200476 53 V 0.229364 -0.165084 54 V 0.232017 -0.152406 55 V 0.243362 -0.119625 56 V 0.262840 -0.078673 57 V 0.286022 -0.016244 Total kinetic energy from orbitals=-3.447443572670D+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 0.000300529 -0.000080848 0.000054905 2 6 0.000033226 -0.000503623 0.000467830 3 6 0.000369517 0.000902355 -0.000908880 4 6 -0.000631327 -0.001464344 0.000441530 5 6 0.000286486 0.000207586 0.000234898 6 6 -0.000041337 0.000219195 0.000174842 7 1 -0.000642650 0.001712341 -0.003663513 8 1 0.000012978 -0.000025789 -0.000116229 9 1 -0.000094652 0.000151224 -0.000334778 10 6 0.007583159 -0.009678536 0.032876462 11 6 0.004701329 -0.007795620 -0.001161385 12 1 -0.000075691 0.000067883 -0.000198378 13 1 0.000052395 0.000044397 -0.000115240 14 1 0.001943566 -0.000534388 0.000969219 15 16 -0.039167523 -0.030135578 -0.002673894 16 8 0.046425951 -0.014911719 -0.060072652 17 8 -0.020023387 0.063869877 0.036156736 18 1 0.002215410 -0.000739455 -0.002052467 19 1 -0.003247979 -0.001304960 -0.000079007 ------------------------------------------------------------------- Cartesian Forces: Max 0.063869877 RMS 0.016537564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063046298 RMS 0.011939835 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00673 0.01200 0.01464 0.01661 0.01820 Eigenvalues --- 0.02029 0.02049 0.02076 0.02130 0.02134 Eigenvalues --- 0.02166 0.03755 0.05249 0.06438 0.07243 Eigenvalues --- 0.07682 0.10987 0.12278 0.12310 0.12583 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16092 Eigenvalues --- 0.21069 0.22000 0.22478 0.23185 0.23941 Eigenvalues --- 0.24542 0.25000 0.32107 0.32650 0.32652 Eigenvalues --- 0.32794 0.32794 0.33746 0.34849 0.34883 Eigenvalues --- 0.34959 0.35055 0.39878 0.40766 0.40860 Eigenvalues --- 0.43929 0.45051 0.45983 0.46914 0.55207 Eigenvalues --- 1.03375 RFO step: Lambda=-5.46987121D-02 EMin= 6.73070851D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.06081048 RMS(Int)= 0.00676559 Iteration 2 RMS(Cart)= 0.00535423 RMS(Int)= 0.00159586 Iteration 3 RMS(Cart)= 0.00002997 RMS(Int)= 0.00159568 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00159568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 -0.00053 0.00000 -0.00082 -0.00078 2.62716 R2 2.64875 -0.00029 0.00000 -0.00043 -0.00035 2.64839 R3 2.05742 0.00001 0.00000 0.00002 0.00002 2.05743 R4 2.67254 0.00020 0.00000 0.00032 0.00028 2.67282 R5 2.05865 -0.00017 0.00000 -0.00035 -0.00035 2.05830 R6 2.64756 0.00455 0.00000 0.00646 0.00609 2.65365 R7 2.80045 0.00040 0.00000 -0.00011 -0.00025 2.80020 R8 2.66356 0.00014 0.00000 0.00022 0.00018 2.66374 R9 2.83128 0.00498 0.00000 0.01046 0.01027 2.84156 R10 2.62877 -0.00028 0.00000 -0.00041 -0.00037 2.62840 R11 2.05921 0.00008 0.00000 0.00017 0.00017 2.05939 R12 2.05585 -0.00004 0.00000 -0.00008 -0.00008 2.05577 R13 2.09414 0.00179 0.00000 0.00392 0.00392 2.09806 R14 3.54411 -0.00146 0.00000 -0.00413 -0.00397 3.54014 R15 2.09415 0.00029 0.00000 0.00063 0.00063 2.09478 R16 2.09667 0.00033 0.00000 0.00073 0.00073 2.09740 R17 2.70042 -0.01165 0.00000 -0.02022 -0.02011 2.68031 R18 2.09670 0.00107 0.00000 0.00236 0.00236 2.09906 R19 2.71017 0.06305 0.00000 0.04861 0.04861 2.75878 R20 2.97582 0.04937 0.00000 0.06777 0.06804 3.04386 A1 2.09166 0.00013 0.00000 -0.00021 -0.00021 2.09146 A2 2.09785 -0.00009 0.00000 -0.00001 -0.00001 2.09784 A3 2.09367 -0.00003 0.00000 0.00022 0.00022 2.09389 A4 2.11503 0.00051 0.00000 0.00080 0.00068 2.11570 A5 2.08621 -0.00032 0.00000 -0.00065 -0.00059 2.08562 A6 2.08195 -0.00019 0.00000 -0.00016 -0.00010 2.08185 A7 2.07199 -0.00028 0.00000 0.00040 0.00050 2.07249 A8 2.03355 -0.00309 0.00000 -0.00618 -0.00570 2.02786 A9 2.17764 0.00337 0.00000 0.00578 0.00515 2.18279 A10 2.08982 -0.00168 0.00000 -0.00376 -0.00364 2.08618 A11 2.16272 0.00706 0.00000 0.01654 0.01584 2.17856 A12 2.03064 -0.00537 0.00000 -0.01278 -0.01233 2.01832 A13 2.11133 0.00107 0.00000 0.00258 0.00246 2.11379 A14 2.08556 -0.00048 0.00000 -0.00105 -0.00099 2.08457 A15 2.08629 -0.00060 0.00000 -0.00153 -0.00147 2.08482 A16 2.08654 0.00025 0.00000 0.00019 0.00019 2.08673 A17 2.09604 -0.00007 0.00000 0.00014 0.00014 2.09618 A18 2.10060 -0.00019 0.00000 -0.00033 -0.00033 2.10027 A19 1.92729 0.00323 0.00000 0.00177 0.00111 1.92839 A20 2.07412 -0.00733 0.00000 -0.02605 -0.02655 2.04758 A21 1.92721 -0.00256 0.00000 -0.00630 -0.00561 1.92161 A22 1.84651 -0.00255 0.00000 -0.01088 -0.01119 1.83533 A23 1.82387 0.00049 0.00000 0.00904 0.00902 1.83289 A24 1.84671 0.00976 0.00000 0.03746 0.03778 1.88449 A25 1.94319 -0.00479 0.00000 -0.00775 -0.00784 1.93535 A26 2.01126 0.00544 0.00000 0.01502 0.01465 2.02592 A27 1.94317 0.00446 0.00000 0.01139 0.01171 1.95488 A28 1.82825 -0.00135 0.00000 -0.00962 -0.00989 1.81836 A29 1.90199 0.00134 0.00000 0.00684 0.00676 1.90875 A30 1.82793 -0.00546 0.00000 -0.01732 -0.01688 1.81106 A31 1.57902 0.04456 0.00000 0.19423 0.18640 1.76542 A32 1.75673 0.01313 0.00000 0.04541 0.04212 1.79885 A33 1.64037 0.02773 0.00000 0.18554 0.17592 1.81629 A34 2.38389 -0.02167 0.00000 -0.05676 -0.05641 2.32748 D1 -0.00001 -0.00067 0.00000 -0.00425 -0.00418 -0.00418 D2 3.14157 0.00000 0.00000 0.00057 0.00074 -3.14088 D3 -3.14159 -0.00056 0.00000 -0.00393 -0.00396 3.13764 D4 -0.00001 0.00012 0.00000 0.00088 0.00096 0.00095 D5 0.00002 -0.00028 0.00000 -0.00136 -0.00144 -0.00142 D6 -3.14157 0.00028 0.00000 0.00118 0.00112 -3.14045 D7 -3.14159 -0.00040 0.00000 -0.00168 -0.00166 3.13994 D8 0.00001 0.00017 0.00000 0.00087 0.00090 0.00091 D9 -0.00001 0.00117 0.00000 0.00698 0.00704 0.00703 D10 3.14145 -0.00031 0.00000 -0.00270 -0.00230 3.13916 D11 -3.14159 0.00050 0.00000 0.00217 0.00213 -3.13945 D12 -0.00012 -0.00098 0.00000 -0.00750 -0.00721 -0.00733 D13 0.00002 -0.00071 0.00000 -0.00413 -0.00432 -0.00429 D14 -3.14159 -0.00398 0.00000 -0.02233 -0.02274 3.11886 D15 -3.14143 0.00090 0.00000 0.00641 0.00592 -3.13551 D16 0.00014 -0.00237 0.00000 -0.01179 -0.01251 -0.01236 D17 1.00330 -0.00072 0.00000 -0.00750 -0.00760 0.99569 D18 3.14060 -0.00719 0.00000 -0.04166 -0.04223 3.09837 D19 -1.00508 -0.00171 0.00000 -0.01585 -0.01594 -1.02102 D20 -2.13843 -0.00230 0.00000 -0.01783 -0.01760 -2.15604 D21 -0.00113 -0.00877 0.00000 -0.05199 -0.05223 -0.05336 D22 2.13638 -0.00329 0.00000 -0.02618 -0.02594 2.11044 D23 -0.00001 -0.00022 0.00000 -0.00136 -0.00118 -0.00119 D24 3.14158 -0.00055 0.00000 -0.00238 -0.00230 3.13928 D25 -3.14159 0.00280 0.00000 0.01549 0.01560 -3.12599 D26 0.00000 0.00247 0.00000 0.01447 0.01448 0.01448 D27 -2.07782 0.00470 0.00000 0.02853 0.02851 -2.04932 D28 0.00085 0.00316 0.00000 0.02068 0.01987 0.02072 D29 2.07908 0.00322 0.00000 0.01720 0.01712 2.09620 D30 1.06375 0.00154 0.00000 0.01090 0.01072 1.07447 D31 -3.14076 0.00000 0.00000 0.00305 0.00209 -3.13867 D32 -1.06253 0.00005 0.00000 -0.00043 -0.00067 -1.06320 D33 -0.00001 0.00073 0.00000 0.00417 0.00412 0.00411 D34 3.14158 0.00016 0.00000 0.00161 0.00155 -3.14005 D35 3.14159 0.00106 0.00000 0.00519 0.00524 -3.13636 D36 -0.00001 0.00049 0.00000 0.00263 0.00267 0.00266 D37 -1.64215 -0.02081 0.00000 -0.13617 -0.13850 -1.78066 D38 0.00099 0.01613 0.00000 0.09041 0.09389 0.09489 D39 0.53493 -0.02398 0.00000 -0.16211 -0.16473 0.37020 D40 2.17808 0.01297 0.00000 0.06447 0.06767 2.24574 D41 2.46388 -0.02048 0.00000 -0.14118 -0.14377 2.32010 D42 -2.17616 0.01646 0.00000 0.08541 0.08862 -2.08754 D43 -0.00085 0.01153 0.00000 0.05727 0.05779 0.05694 D44 2.14044 0.00783 0.00000 0.04969 0.04957 2.19001 D45 -2.14189 0.00653 0.00000 0.04625 0.04638 -2.09551 D46 -0.00003 -0.01942 0.00000 -0.10336 -0.10599 -0.10602 D47 1.59226 0.03226 0.00000 0.13333 0.13847 1.73073 Item Value Threshold Converged? Maximum Force 0.063046 0.000450 NO RMS Force 0.011940 0.000300 NO Maximum Displacement 0.511140 0.001800 NO RMS Displacement 0.059118 0.001200 NO Predicted change in Energy=-3.329438D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188080 -0.356845 0.008158 2 6 0 0.136616 -0.778665 0.007673 3 6 0 1.202172 0.151383 -0.002720 4 6 0 0.901352 1.523035 -0.004009 5 6 0 -0.445488 1.938914 -0.000252 6 6 0 -1.483501 1.013126 0.003300 7 1 0 2.708391 -1.100597 -0.865229 8 1 0 -1.995394 -1.087322 0.012518 9 1 0 0.359993 -1.844715 0.010784 10 6 0 2.569237 -0.420330 0.001093 11 6 0 1.923038 2.626177 0.013546 12 1 0 -0.677224 3.003770 0.000940 13 1 0 -2.518511 1.348103 0.004735 14 1 0 1.828096 3.238852 0.934138 15 16 0 4.003893 0.781312 -0.084331 16 8 0 4.386780 0.664542 -1.488260 17 8 0 3.281399 2.218079 0.006200 18 1 0 1.840037 3.284570 -0.877212 19 1 0 2.711960 -1.060461 0.894767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390234 0.000000 3 C 2.443710 1.414393 0.000000 4 C 2.810662 2.425444 1.404251 0.000000 5 C 2.412887 2.779234 2.431061 1.409591 0.000000 6 C 1.401470 2.415638 2.820545 2.438767 1.390887 7 H 4.061829 2.734890 2.140110 3.300081 4.464725 8 H 1.088748 2.154242 3.429148 3.899407 3.400070 9 H 2.147159 1.089206 2.166531 3.411015 3.868432 10 C 3.757860 2.458881 1.481802 2.560963 3.828133 11 C 4.310163 3.845034 2.577696 1.503687 2.466260 12 H 3.399229 3.869004 3.415882 2.164371 1.089780 13 H 2.162616 3.401889 3.908411 3.424345 2.155576 14 H 4.783701 4.456443 3.286632 2.164025 2.780667 15 S 5.316064 4.171070 2.872822 3.190982 4.598272 16 O 5.861873 4.731232 3.551322 3.884356 5.214308 17 O 5.158147 4.343977 2.931637 2.479479 3.737333 18 H 4.818016 4.493834 3.314886 2.178674 2.793470 19 H 4.060968 2.738384 2.133895 3.280328 4.445986 6 7 8 9 10 6 C 0.000000 7 H 4.774319 0.000000 8 H 2.161944 4.784998 0.000000 9 H 3.400849 2.614590 2.474165 0.000000 10 C 4.298777 1.110244 4.613119 2.628636 0.000000 11 C 3.769157 3.908691 5.398535 4.736242 3.114310 12 H 2.147732 5.390591 4.298225 4.958197 4.718471 13 H 1.087869 5.837249 2.490986 4.298826 5.386330 14 H 4.097193 4.779484 5.846729 5.371272 3.848308 15 S 5.492987 2.414479 6.284315 4.492557 1.873359 16 O 6.066832 2.514135 6.786273 4.975793 2.588161 17 O 4.914895 3.478698 6.226577 5.004091 2.732838 18 H 4.120760 4.470333 5.883502 5.411897 3.876781 19 H 4.764070 1.760457 4.789391 2.632153 1.108509 11 12 13 14 15 11 C 0.000000 12 H 2.627566 0.000000 13 H 4.621786 2.476203 0.000000 14 H 1.109899 2.683795 4.830291 0.000000 15 S 2.782636 5.182610 6.547590 3.436696 0.000000 16 O 3.489048 5.773547 7.097840 4.363708 1.459881 17 O 1.418358 4.035844 5.864794 2.003780 1.610744 18 H 1.110775 2.680784 4.850224 1.811967 3.402534 19 H 3.871724 5.366887 5.826763 4.389404 2.453538 16 17 18 19 16 O 0.000000 17 O 2.422552 0.000000 18 H 3.704568 1.998836 0.000000 19 H 3.385184 3.444218 4.772783 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 3.011259 -0.939429 0.083724 2 6 0 1.738761 -1.477092 -0.072536 3 6 0 0.593996 -0.648094 -0.125277 4 6 0 0.761989 0.742466 -0.025065 5 6 0 2.057307 1.276393 0.129920 6 6 0 3.173714 0.448769 0.186844 7 1 0 -0.863760 -2.078126 0.515057 8 1 0 3.880689 -1.593405 0.125892 9 1 0 1.618727 -2.556784 -0.151449 10 6 0 -0.705863 -1.338320 -0.297591 11 6 0 -0.352982 1.749128 -0.092481 12 1 0 2.186156 2.355897 0.205355 13 1 0 4.167533 0.874289 0.308153 14 1 0 -0.227193 2.420979 -0.966934 15 16 0 -2.249340 -0.276648 -0.300146 16 8 0 -2.754493 -0.509601 1.049598 17 8 0 -1.660801 1.221699 -0.244695 18 1 0 -0.419954 2.358696 0.833673 19 1 0 -0.699504 -1.934890 -1.231859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2824185 0.6914202 0.5627840 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 340.4683814423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.006617 0.007378 0.003013 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.657156838779E-01 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 0.9981 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 -0.000199989 0.000110731 0.000045183 2 6 0.000496025 0.000298567 -0.000435303 3 6 -0.001786946 0.003422449 -0.000046820 4 6 0.001066747 -0.001497139 0.000640996 5 6 0.000392121 0.000085541 -0.000158094 6 6 -0.000012409 -0.000049731 0.000194239 7 1 -0.001210574 0.000050739 -0.001441965 8 1 -0.000100637 -0.000099774 -0.000035301 9 1 -0.000014582 -0.000104765 -0.000118878 10 6 0.012615050 0.004718629 0.007258432 11 6 -0.001507563 -0.008048296 -0.004674555 12 1 -0.000124786 0.000241805 -0.000218515 13 1 -0.000143282 0.000080621 -0.000112578 14 1 0.001032411 0.000222551 0.000998572 15 16 -0.019048585 -0.020073072 -0.012353264 16 8 0.010810150 -0.005714008 -0.005190629 17 8 -0.001546165 0.024575339 0.017523507 18 1 -0.001496056 -0.000200427 -0.001272001 19 1 0.000779070 0.001980241 -0.000603024 ------------------------------------------------------------------- Cartesian Forces: Max 0.024575339 RMS 0.006441903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018762850 RMS 0.003411870 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.68D-02 DEPred=-3.33D-02 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 5.0454D-01 1.3986D+00 Trust test= 8.06D-01 RLast= 4.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00676 0.01193 0.01463 0.01660 0.01821 Eigenvalues --- 0.02029 0.02049 0.02076 0.02129 0.02134 Eigenvalues --- 0.02166 0.03882 0.05237 0.06510 0.07178 Eigenvalues --- 0.08853 0.10737 0.12363 0.12597 0.13239 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17546 Eigenvalues --- 0.22000 0.22167 0.22552 0.23582 0.23876 Eigenvalues --- 0.24536 0.24958 0.32201 0.32647 0.32653 Eigenvalues --- 0.32788 0.32811 0.33751 0.34849 0.34883 Eigenvalues --- 0.34959 0.35056 0.40124 0.40752 0.40799 Eigenvalues --- 0.43893 0.45012 0.45985 0.46909 0.51853 Eigenvalues --- 1.02227 RFO step: Lambda=-4.90485634D-03 EMin= 6.76354514D-03 Quartic linear search produced a step of 0.52165. Iteration 1 RMS(Cart)= 0.03284555 RMS(Int)= 0.00341960 Iteration 2 RMS(Cart)= 0.00269732 RMS(Int)= 0.00214046 Iteration 3 RMS(Cart)= 0.00001304 RMS(Int)= 0.00214043 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00214043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62716 0.00019 -0.00041 0.00148 0.00118 2.62834 R2 2.64839 -0.00026 -0.00018 0.00016 0.00014 2.64853 R3 2.05743 0.00014 0.00001 0.00060 0.00061 2.05804 R4 2.67282 -0.00011 0.00015 -0.00095 -0.00086 2.67196 R5 2.05830 0.00010 -0.00018 0.00063 0.00044 2.05874 R6 2.65365 -0.00307 0.00318 -0.01589 -0.01320 2.64045 R7 2.80020 0.00081 -0.00013 0.00297 0.00300 2.80320 R8 2.66374 0.00009 0.00009 -0.00023 -0.00024 2.66351 R9 2.84156 -0.00171 0.00536 -0.01516 -0.01033 2.83122 R10 2.62840 -0.00007 -0.00020 0.00037 0.00023 2.62862 R11 2.05939 0.00026 0.00009 0.00103 0.00112 2.06051 R12 2.05577 0.00016 -0.00004 0.00073 0.00069 2.05647 R13 2.09806 0.00094 0.00204 0.00208 0.00412 2.10218 R14 3.54014 -0.01315 -0.00207 -0.08929 -0.09081 3.44933 R15 2.09478 -0.00153 0.00033 -0.00735 -0.00702 2.08776 R16 2.09740 0.00086 0.00038 0.00354 0.00392 2.10133 R17 2.68031 -0.00012 -0.01049 0.01153 0.00082 2.68113 R18 2.09906 0.00101 0.00123 0.00331 0.00454 2.10360 R19 2.75878 0.00828 0.02536 -0.01563 0.00972 2.76850 R20 3.04386 0.01876 0.03549 0.01248 0.04818 3.09205 A1 2.09146 -0.00037 -0.00011 -0.00105 -0.00112 2.09034 A2 2.09784 0.00018 0.00000 0.00053 0.00049 2.09833 A3 2.09389 0.00019 0.00011 0.00052 0.00060 2.09449 A4 2.11570 0.00019 0.00035 -0.00028 -0.00010 2.11560 A5 2.08562 -0.00013 -0.00031 -0.00006 -0.00030 2.08531 A6 2.08185 -0.00006 -0.00005 0.00033 0.00036 2.08221 A7 2.07249 0.00013 0.00026 0.00049 0.00077 2.07327 A8 2.02786 -0.00055 -0.00297 0.00492 0.00257 2.03043 A9 2.18279 0.00041 0.00269 -0.00520 -0.00335 2.17944 A10 2.08618 0.00033 -0.00190 0.00434 0.00279 2.08897 A11 2.17856 0.00115 0.00826 -0.00773 -0.00087 2.17769 A12 2.01832 -0.00149 -0.00643 0.00357 -0.00188 2.01644 A13 2.11379 0.00014 0.00128 -0.00175 -0.00073 2.11306 A14 2.08457 0.00000 -0.00052 0.00140 0.00102 2.08559 A15 2.08482 -0.00014 -0.00077 0.00035 -0.00029 2.08453 A16 2.08673 -0.00042 0.00010 -0.00171 -0.00162 2.08511 A17 2.09618 0.00024 0.00007 0.00104 0.00111 2.09729 A18 2.10027 0.00018 -0.00017 0.00069 0.00051 2.10078 A19 1.92839 -0.00071 0.00058 -0.01965 -0.02043 1.90796 A20 2.04758 0.00061 -0.01385 0.01335 -0.00110 2.04648 A21 1.92161 -0.00003 -0.00293 0.01533 0.01394 1.93555 A22 1.83533 -0.00055 -0.00584 0.00913 0.00316 1.83848 A23 1.83289 0.00085 0.00471 0.01182 0.01656 1.84946 A24 1.88449 -0.00014 0.01971 -0.03044 -0.01048 1.87400 A25 1.93535 -0.00163 -0.00409 -0.00342 -0.00695 1.92839 A26 2.02592 0.00425 0.00764 0.01562 0.02157 2.04749 A27 1.95488 -0.00107 0.00611 -0.01859 -0.01241 1.94247 A28 1.81836 -0.00204 -0.00516 -0.01854 -0.02461 1.79376 A29 1.90875 0.00086 0.00353 0.00146 0.00485 1.91360 A30 1.81106 -0.00038 -0.00880 0.02472 0.01790 1.82895 A31 1.76542 0.00632 0.09724 -0.01948 0.06648 1.83190 A32 1.79885 0.00483 0.02197 0.01583 0.03139 1.83024 A33 1.81629 0.00684 0.09177 0.04783 0.12973 1.94602 A34 2.32748 -0.01179 -0.02943 -0.03733 -0.06632 2.26116 D1 -0.00418 -0.00012 -0.00218 0.00632 0.00438 0.00019 D2 -3.14088 0.00013 0.00039 0.00983 0.01080 -3.13008 D3 3.13764 -0.00018 -0.00206 -0.00068 -0.00283 3.13482 D4 0.00095 0.00007 0.00050 0.00282 0.00360 0.00455 D5 -0.00142 -0.00013 -0.00075 -0.00063 -0.00162 -0.00304 D6 -3.14045 -0.00004 0.00059 -0.00859 -0.00819 3.13455 D7 3.13994 -0.00007 -0.00086 0.00636 0.00557 -3.13768 D8 0.00091 0.00002 0.00047 -0.00160 -0.00100 -0.00009 D9 0.00703 0.00035 0.00367 -0.00567 -0.00182 0.00521 D10 3.13916 0.00013 -0.00120 0.01713 0.01734 -3.12669 D11 -3.13945 0.00010 0.00111 -0.00917 -0.00824 3.13549 D12 -0.00733 -0.00011 -0.00376 0.01364 0.01092 0.00359 D13 -0.00429 -0.00033 -0.00225 -0.00056 -0.00339 -0.00769 D14 3.11886 -0.00118 -0.01186 0.01238 -0.00008 3.11878 D15 -3.13551 -0.00008 0.00309 -0.02563 -0.02436 3.12332 D16 -0.01236 -0.00094 -0.00652 -0.01269 -0.02104 -0.03340 D17 0.99569 -0.00091 -0.00397 -0.02924 -0.03344 0.96226 D18 3.09837 -0.00178 -0.02203 -0.02320 -0.04649 3.05188 D19 -1.02102 -0.00152 -0.00831 -0.04117 -0.04966 -1.07068 D20 -2.15604 -0.00114 -0.00918 -0.00477 -0.01295 -2.16898 D21 -0.05336 -0.00201 -0.02725 0.00127 -0.02600 -0.07936 D22 2.11044 -0.00175 -0.01353 -0.01670 -0.02917 2.08127 D23 -0.00119 0.00008 -0.00061 0.00620 0.00617 0.00498 D24 3.13928 0.00000 -0.00120 0.01052 0.00956 -3.13435 D25 -3.12599 0.00084 0.00814 -0.00546 0.00315 -3.12284 D26 0.01448 0.00076 0.00755 -0.00114 0.00653 0.02101 D27 -2.04932 0.00102 0.01487 -0.00620 0.00798 -2.04134 D28 0.02072 0.00007 0.01037 -0.02226 -0.01481 0.00591 D29 2.09620 0.00184 0.00893 0.00757 0.01533 2.11153 D30 1.07447 0.00020 0.00559 0.00630 0.01121 1.08569 D31 -3.13867 -0.00074 0.00109 -0.00976 -0.01157 3.13294 D32 -1.06320 0.00102 -0.00035 0.02007 0.01857 -1.04463 D33 0.00411 0.00015 0.00215 -0.00562 -0.00363 0.00048 D34 -3.14005 0.00005 0.00081 0.00235 0.00295 -3.13710 D35 -3.13636 0.00023 0.00273 -0.00995 -0.00702 3.13981 D36 0.00266 0.00014 0.00139 -0.00197 -0.00043 0.00223 D37 -1.78066 -0.00585 -0.07225 -0.01371 -0.08685 -1.86750 D38 0.09489 0.00471 0.04898 0.03566 0.09023 0.18512 D39 0.37020 -0.00681 -0.08593 -0.02327 -0.11166 0.25854 D40 2.24574 0.00375 0.03530 0.02610 0.06542 2.31116 D41 2.32010 -0.00615 -0.07500 -0.01852 -0.09592 2.22418 D42 -2.08754 0.00441 0.04623 0.03085 0.08116 -2.00638 D43 0.05694 0.00362 0.03015 0.07751 0.10765 0.16459 D44 2.19001 0.00263 0.02586 0.06898 0.09343 2.28344 D45 -2.09551 0.00265 0.02419 0.07308 0.09598 -1.99953 D46 -0.10602 -0.00564 -0.05529 -0.07927 -0.13706 -0.24308 D47 1.73073 0.00484 0.07223 -0.08036 -0.00063 1.73010 Item Value Threshold Converged? Maximum Force 0.018763 0.000450 NO RMS Force 0.003412 0.000300 NO Maximum Displacement 0.139023 0.001800 NO RMS Displacement 0.031982 0.001200 NO Predicted change in Energy=-2.789720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188046 -0.355645 0.009302 2 6 0 0.138270 -0.774368 0.015602 3 6 0 1.201122 0.158130 0.011341 4 6 0 0.899338 1.522412 0.006967 5 6 0 -0.446950 1.939560 -0.002525 6 6 0 -1.485304 1.013966 -0.001709 7 1 0 2.677624 -1.098963 -0.865795 8 1 0 -1.994145 -1.087947 0.006341 9 1 0 0.364025 -1.840158 0.013234 10 6 0 2.572505 -0.407200 -0.000982 11 6 0 1.916133 2.622523 0.030254 12 1 0 -0.678813 3.004947 -0.012787 13 1 0 -2.520699 1.348747 -0.013316 14 1 0 1.813841 3.227508 0.957626 15 16 0 3.960152 0.768954 -0.152090 16 8 0 4.459766 0.590974 -1.517744 17 8 0 3.283559 2.244802 0.051328 18 1 0 1.817472 3.283147 -0.860253 19 1 0 2.754916 -1.018462 0.901046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390857 0.000000 3 C 2.443786 1.413939 0.000000 4 C 2.807896 2.419607 1.397268 0.000000 5 C 2.411914 2.776367 2.426896 1.409466 0.000000 6 C 1.401542 2.415456 2.819487 2.438260 1.391007 7 H 4.032582 2.707497 2.128311 3.285669 4.443064 8 H 1.089068 2.155368 3.429644 3.896950 3.399954 9 H 2.147725 1.089441 2.166539 3.404920 3.865773 10 C 3.760918 2.461826 1.483389 2.554007 3.824185 11 C 4.301843 3.834042 2.566093 1.498218 2.460016 12 H 3.399027 3.866736 3.411612 2.165377 1.090374 13 H 2.163661 3.402729 3.907700 3.424504 2.156295 14 H 4.769657 4.439590 3.269857 2.155787 2.773423 15 S 5.272069 4.125136 2.830559 3.156197 4.562372 16 O 5.926697 4.784416 3.625496 3.983588 5.309467 17 O 5.172944 4.359989 2.948278 2.491651 3.743364 18 H 4.798966 4.477752 3.302316 2.166847 2.769212 19 H 4.096521 2.773163 2.142481 3.270870 4.451773 6 7 8 9 10 6 C 0.000000 7 H 4.747744 0.000000 8 H 2.162643 4.752490 0.000000 9 H 3.400922 2.583563 2.475245 0.000000 10 C 4.299479 1.112424 4.617116 2.632670 0.000000 11 C 3.762745 3.902849 5.390588 4.724918 3.100165 12 H 2.148151 5.369857 4.299098 4.956131 4.713168 13 H 1.088235 5.808662 2.493015 4.300169 5.387413 14 H 4.087107 4.773818 5.833425 5.354912 3.834789 15 S 5.453039 2.375577 6.239137 4.446001 1.825305 16 O 6.149890 2.541054 6.840656 5.002938 2.618907 17 O 4.925426 3.519806 6.242067 5.021158 2.746170 18 H 4.098123 4.465733 5.863947 5.396642 3.863558 19 H 4.788027 1.770362 4.833105 2.679506 1.104794 11 12 13 14 15 11 C 0.000000 12 H 2.623327 0.000000 13 H 4.616263 2.477003 0.000000 14 H 1.111976 2.684130 4.822935 0.000000 15 S 2.765317 5.151608 6.508214 3.447116 0.000000 16 O 3.604658 5.873428 7.180837 4.481037 1.465027 17 O 1.418792 4.035136 5.873372 1.986746 1.636241 18 H 1.113176 2.650855 4.824825 1.818734 3.378422 19 H 3.836484 5.367812 5.854217 4.349378 2.399280 16 17 18 19 16 O 0.000000 17 O 2.565267 0.000000 18 H 3.829074 2.014584 0.000000 19 H 3.368582 3.413265 4.741816 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 3.000274 -0.962324 0.083337 2 6 0 1.723099 -1.482017 -0.098947 3 6 0 0.589542 -0.638573 -0.152567 4 6 0 0.770652 0.741012 -0.024887 5 6 0 2.067408 1.260465 0.162696 6 6 0 3.175737 0.421709 0.217440 7 1 0 -0.858106 -2.069429 0.469262 8 1 0 3.861497 -1.627400 0.128498 9 1 0 1.590907 -2.559411 -0.191837 10 6 0 -0.721640 -1.308933 -0.331056 11 6 0 -0.328775 1.756749 -0.089661 12 1 0 2.204344 2.336993 0.268766 13 1 0 4.171379 0.834766 0.366893 14 1 0 -0.180999 2.435426 -0.958021 15 16 0 -2.213504 -0.259670 -0.259458 16 8 0 -2.838160 -0.577693 1.026998 17 8 0 -1.648632 1.275700 -0.288508 18 1 0 -0.382456 2.354743 0.847720 19 1 0 -0.753948 -1.863556 -1.286001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2657144 0.6907385 0.5609629 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 339.9786916183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.007719 0.002015 0.003059 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.707236232084E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 0.9979 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 0.000553130 -0.000579356 -0.000147945 2 6 -0.000829547 -0.000641880 -0.000451690 3 6 -0.002298529 -0.002684254 0.000101720 4 6 -0.000023645 0.001147458 0.000626044 5 6 -0.001752530 0.000265178 -0.000077574 6 6 0.000344802 0.000574453 -0.000132263 7 1 -0.001220163 -0.003067691 -0.000606628 8 1 0.000056379 0.000000352 0.000173870 9 1 -0.000034860 -0.000067948 0.000246922 10 6 0.001426964 0.002225013 -0.002015354 11 6 -0.000092882 -0.000122129 -0.004680989 12 1 -0.000019536 0.000019440 0.000020481 13 1 -0.000007326 0.000000941 0.000096821 14 1 -0.000000089 0.001324087 0.000352026 15 16 0.007904145 -0.004409633 -0.005181219 16 8 -0.003158818 -0.000165745 0.002235270 17 8 -0.000031215 0.006777333 0.007978529 18 1 -0.000620055 -0.000287109 0.000087254 19 1 -0.000196223 -0.000308508 0.001374725 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978529 RMS 0.002301352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007404279 RMS 0.001213415 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.01D-03 DEPred=-2.79D-03 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 8.4853D-01 1.1522D+00 Trust test= 1.80D+00 RLast= 3.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00679 0.01147 0.01464 0.01618 0.01726 Eigenvalues --- 0.02029 0.02049 0.02077 0.02129 0.02134 Eigenvalues --- 0.02166 0.03916 0.05070 0.06512 0.06638 Eigenvalues --- 0.07279 0.10764 0.12452 0.12608 0.13013 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.18186 Eigenvalues --- 0.22000 0.22444 0.22621 0.23716 0.24033 Eigenvalues --- 0.24495 0.24864 0.32297 0.32638 0.32659 Eigenvalues --- 0.32776 0.32985 0.33825 0.34849 0.34883 Eigenvalues --- 0.34959 0.35056 0.40095 0.40783 0.40980 Eigenvalues --- 0.43816 0.45142 0.45981 0.46897 0.49632 Eigenvalues --- 1.02766 RFO step: Lambda=-1.40223217D-03 EMin= 6.78686901D-03 Quartic linear search produced a step of 0.07025. Iteration 1 RMS(Cart)= 0.02267285 RMS(Int)= 0.00089113 Iteration 2 RMS(Cart)= 0.00077428 RMS(Int)= 0.00034351 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00034351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62834 -0.00051 0.00008 -0.00117 -0.00105 2.62729 R2 2.64853 0.00074 0.00001 0.00173 0.00180 2.65033 R3 2.05804 -0.00004 0.00004 -0.00010 -0.00006 2.05798 R4 2.67196 0.00056 -0.00006 0.00129 0.00120 2.67316 R5 2.05874 0.00006 0.00003 0.00018 0.00021 2.05896 R6 2.64045 0.00233 -0.00093 0.00499 0.00421 2.64466 R7 2.80320 0.00164 0.00021 0.00480 0.00524 2.80844 R8 2.66351 0.00138 -0.00002 0.00337 0.00331 2.66682 R9 2.83122 0.00223 -0.00073 0.00741 0.00670 2.83792 R10 2.62862 -0.00015 0.00002 -0.00029 -0.00025 2.62838 R11 2.06051 0.00002 0.00008 0.00012 0.00020 2.06071 R12 2.05647 0.00001 0.00005 0.00004 0.00009 2.05656 R13 2.10218 0.00226 0.00029 0.00762 0.00791 2.11008 R14 3.44933 0.00270 -0.00638 0.00967 0.00331 3.45264 R15 2.08776 0.00126 -0.00049 0.00382 0.00333 2.09109 R16 2.10133 0.00101 0.00028 0.00347 0.00374 2.10507 R17 2.68113 0.00253 0.00006 0.00608 0.00593 2.68706 R18 2.10360 -0.00019 0.00032 -0.00033 -0.00001 2.10359 R19 2.76850 -0.00314 0.00068 -0.00111 -0.00042 2.76807 R20 3.09205 0.00740 0.00338 0.01843 0.02157 3.11362 A1 2.09034 0.00031 -0.00008 0.00081 0.00077 2.09110 A2 2.09833 -0.00020 0.00003 -0.00066 -0.00065 2.09768 A3 2.09449 -0.00012 0.00004 -0.00012 -0.00010 2.09439 A4 2.11560 -0.00029 -0.00001 -0.00214 -0.00220 2.11340 A5 2.08531 0.00009 -0.00002 0.00074 0.00074 2.08605 A6 2.08221 0.00020 0.00003 0.00145 0.00150 2.08371 A7 2.07327 0.00044 0.00005 0.00293 0.00296 2.07622 A8 2.03043 0.00032 0.00018 0.00315 0.00354 2.03397 A9 2.17944 -0.00076 -0.00024 -0.00607 -0.00650 2.17294 A10 2.08897 -0.00086 0.00020 -0.00284 -0.00258 2.08639 A11 2.17769 0.00068 -0.00006 0.00116 0.00073 2.17842 A12 2.01644 0.00017 -0.00013 0.00161 0.00177 2.01821 A13 2.11306 -0.00014 -0.00005 -0.00087 -0.00101 2.11205 A14 2.08559 0.00008 0.00007 0.00058 0.00068 2.08628 A15 2.08453 0.00005 -0.00002 0.00031 0.00032 2.08485 A16 2.08511 0.00052 -0.00011 0.00207 0.00198 2.08708 A17 2.09729 -0.00026 0.00008 -0.00101 -0.00096 2.09634 A18 2.10078 -0.00026 0.00004 -0.00103 -0.00102 2.09976 A19 1.90796 -0.00149 -0.00144 -0.00397 -0.00567 1.90228 A20 2.04648 0.00103 -0.00008 0.00152 0.00077 2.04725 A21 1.93555 -0.00045 0.00098 -0.01042 -0.00898 1.92657 A22 1.83848 0.00167 0.00022 0.02276 0.02322 1.86171 A23 1.84946 -0.00027 0.00116 -0.00516 -0.00409 1.84537 A24 1.87400 -0.00049 -0.00074 -0.00390 -0.00454 1.86946 A25 1.92839 -0.00016 -0.00049 -0.00080 -0.00092 1.92747 A26 2.04749 0.00128 0.00152 0.00669 0.00720 2.05469 A27 1.94247 -0.00053 -0.00087 -0.00312 -0.00395 1.93853 A28 1.79376 -0.00074 -0.00173 -0.00392 -0.00572 1.78804 A29 1.91360 -0.00023 0.00034 -0.00477 -0.00450 1.90911 A30 1.82895 0.00035 0.00126 0.00550 0.00745 1.83640 A31 1.83190 -0.00218 0.00467 -0.00094 0.00332 1.83522 A32 1.83024 0.00022 0.00221 -0.00182 -0.00134 1.82890 A33 1.94602 0.00043 0.00911 0.01028 0.01973 1.96575 A34 2.26116 -0.00262 -0.00466 -0.01948 -0.02530 2.23586 D1 0.00019 0.00007 0.00031 0.00140 0.00177 0.00197 D2 -3.13008 0.00000 0.00076 -0.00335 -0.00245 -3.13253 D3 3.13482 0.00011 -0.00020 0.00499 0.00478 3.13960 D4 0.00455 0.00004 0.00025 0.00024 0.00055 0.00510 D5 -0.00304 -0.00011 -0.00011 -0.00398 -0.00414 -0.00718 D6 3.13455 0.00003 -0.00058 0.00226 0.00162 3.13617 D7 -3.13768 -0.00015 0.00039 -0.00756 -0.00714 3.13836 D8 -0.00009 -0.00001 -0.00007 -0.00133 -0.00137 -0.00147 D9 0.00521 0.00010 -0.00013 0.00479 0.00468 0.00989 D10 -3.12669 0.00025 0.00122 0.00372 0.00526 -3.12143 D11 3.13549 0.00017 -0.00058 0.00953 0.00890 -3.13879 D12 0.00359 0.00032 0.00077 0.00846 0.00948 0.01307 D13 -0.00769 -0.00022 -0.00024 -0.00830 -0.00865 -0.01634 D14 3.11878 -0.00032 -0.00001 -0.01377 -0.01380 3.10498 D15 3.12332 -0.00038 -0.00171 -0.00707 -0.00922 3.11410 D16 -0.03340 -0.00048 -0.00148 -0.01254 -0.01437 -0.04777 D17 0.96226 -0.00140 -0.00235 -0.04274 -0.04499 0.91726 D18 3.05188 0.00035 -0.00327 -0.01470 -0.01814 3.03374 D19 -1.07068 0.00010 -0.00349 -0.02800 -0.03156 -1.10223 D20 -2.16898 -0.00124 -0.00091 -0.04395 -0.04444 -2.21342 D21 -0.07936 0.00051 -0.00183 -0.01590 -0.01759 -0.09695 D22 2.08127 0.00025 -0.00205 -0.02920 -0.03100 2.05027 D23 0.00498 0.00018 0.00043 0.00584 0.00641 0.01139 D24 -3.13435 0.00002 0.00067 0.00035 0.00107 -3.13328 D25 -3.12284 0.00026 0.00022 0.01083 0.01110 -3.11174 D26 0.02101 0.00010 0.00046 0.00533 0.00577 0.02678 D27 -2.04134 -0.00043 0.00056 -0.01430 -0.01394 -2.05528 D28 0.00591 -0.00066 -0.00104 -0.01549 -0.01726 -0.01134 D29 2.11153 0.00034 0.00108 -0.00554 -0.00491 2.10661 D30 1.08569 -0.00053 0.00079 -0.01961 -0.01894 1.06675 D31 3.13294 -0.00076 -0.00081 -0.02080 -0.02226 3.11068 D32 -1.04463 0.00023 0.00130 -0.01085 -0.00991 -1.05454 D33 0.00048 -0.00002 -0.00026 0.00038 0.00006 0.00054 D34 -3.13710 -0.00016 0.00021 -0.00587 -0.00572 3.14037 D35 3.13981 0.00015 -0.00049 0.00587 0.00539 -3.13799 D36 0.00223 0.00001 -0.00003 -0.00038 -0.00039 0.00184 D37 -1.86750 0.00065 -0.00610 0.04939 0.04367 -1.82384 D38 0.18512 0.00027 0.00634 0.05973 0.06679 0.25191 D39 0.25854 0.00067 -0.00784 0.06289 0.05510 0.31363 D40 2.31116 0.00029 0.00460 0.07323 0.07822 2.38938 D41 2.22418 0.00091 -0.00674 0.06569 0.05905 2.28323 D42 -2.00638 0.00053 0.00570 0.07604 0.08217 -1.92421 D43 0.16459 0.00122 0.00756 0.08018 0.08742 0.25201 D44 2.28344 0.00120 0.00656 0.08014 0.08616 2.36960 D45 -1.99953 0.00079 0.00674 0.07539 0.08169 -1.91784 D46 -0.24308 -0.00086 -0.00963 -0.09554 -0.10472 -0.34779 D47 1.73010 -0.00309 -0.00004 -0.09293 -0.09241 1.63768 Item Value Threshold Converged? Maximum Force 0.007404 0.000450 NO RMS Force 0.001213 0.000300 NO Maximum Displacement 0.101402 0.001800 NO RMS Displacement 0.022891 0.001200 NO Predicted change in Energy=-7.532908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187147 -0.357374 0.005177 2 6 0 0.137581 -0.779164 0.016356 3 6 0 1.201168 0.153454 0.010979 4 6 0 0.903326 1.520880 0.006206 5 6 0 -0.444261 1.939420 -0.013211 6 6 0 -1.482230 1.013592 -0.014123 7 1 0 2.663542 -1.136883 -0.844670 8 1 0 -1.994572 -1.088166 0.007636 9 1 0 0.361486 -1.845444 0.022747 10 6 0 2.576940 -0.408454 -0.002823 11 6 0 1.924836 2.621007 0.045392 12 1 0 -0.676108 3.004904 -0.024815 13 1 0 -2.517407 1.349113 -0.028044 14 1 0 1.801923 3.233232 0.967872 15 16 0 3.961491 0.769708 -0.184745 16 8 0 4.414680 0.617016 -1.569284 17 8 0 3.295901 2.248835 0.104987 18 1 0 1.839176 3.278672 -0.848635 19 1 0 2.764442 -0.991420 0.918838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390300 0.000000 3 C 2.442340 1.414576 0.000000 4 C 2.810323 2.424185 1.399496 0.000000 5 C 2.414017 2.780308 2.428517 1.411220 0.000000 6 C 1.402495 2.416338 2.817995 2.438982 1.390877 7 H 4.019661 2.692547 2.129704 3.299402 4.451224 8 H 1.089036 2.154445 3.428467 3.899351 3.401496 9 H 2.147772 1.089553 2.168132 3.409692 3.869846 10 C 3.764442 2.467442 1.486162 2.554094 3.826261 11 C 4.307761 3.841391 2.571711 1.501764 2.465890 12 H 3.401025 3.870782 3.414120 2.167464 1.090479 13 H 2.163977 3.403013 3.906268 3.425214 2.155602 14 H 4.770091 4.446880 3.280485 2.159728 2.771608 15 S 5.273979 4.130586 2.835041 3.154853 4.561611 16 O 5.899901 4.770446 3.610925 3.953321 5.270619 17 O 5.186521 4.376257 2.964349 2.502817 3.754799 18 H 4.807125 4.484381 3.303480 2.167118 2.775898 19 H 4.105100 2.785664 2.139806 3.257038 4.444581 6 7 8 9 10 6 C 0.000000 7 H 4.743603 0.000000 8 H 2.163412 4.735696 0.000000 9 H 3.402166 2.560065 2.474814 0.000000 10 C 4.301070 1.116608 4.621779 2.640801 0.000000 11 C 3.767682 3.931873 5.396401 4.732204 3.099225 12 H 2.148318 5.383290 4.300305 4.960316 4.715275 13 H 1.088283 5.804247 2.492982 4.300674 5.389068 14 H 4.083721 4.808908 5.831801 5.362934 3.847698 15 S 5.451852 2.399013 6.242066 4.454448 1.827059 16 O 6.111411 2.582191 6.817099 5.002665 2.623486 17 O 4.936654 3.572787 6.255730 5.037923 2.754943 18 H 4.105939 4.491850 5.873678 5.403650 3.854166 19 H 4.787975 1.772371 4.846427 2.703060 1.106556 11 12 13 14 15 11 C 0.000000 12 H 2.630060 0.000000 13 H 4.621324 2.476295 0.000000 14 H 1.113956 2.679216 4.816468 0.000000 15 S 2.761926 5.150631 6.506642 3.472925 0.000000 16 O 3.580849 5.831253 7.138994 4.484222 1.464802 17 O 1.421929 4.045410 5.884025 1.986348 1.647656 18 H 1.113169 2.660879 4.834913 1.817457 3.352592 19 H 3.810180 5.357095 5.854281 4.333189 2.398415 16 17 18 19 16 O 0.000000 17 O 2.591850 0.000000 18 H 3.773192 2.022871 0.000000 19 H 3.391328 3.382906 4.713148 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 3.002879 -0.953060 0.080214 2 6 0 1.730829 -1.479382 -0.114229 3 6 0 0.592825 -0.640561 -0.162704 4 6 0 0.763302 0.741493 -0.023231 5 6 0 2.057386 1.265770 0.181764 6 6 0 3.168732 0.431075 0.234022 7 1 0 -0.830632 -2.112851 0.421909 8 1 0 3.868687 -1.612625 0.116946 9 1 0 1.606444 -2.556163 -0.224672 10 6 0 -0.719770 -1.312296 -0.348568 11 6 0 -0.343396 1.753827 -0.098702 12 1 0 2.189140 2.341977 0.298226 13 1 0 4.161649 0.847809 0.391537 14 1 0 -0.177334 2.448647 -0.953421 15 16 0 -2.216874 -0.270539 -0.241025 16 8 0 -2.801541 -0.574405 1.067209 17 8 0 -1.660575 1.277022 -0.342792 18 1 0 -0.414925 2.339652 0.845140 19 1 0 -0.752839 -1.829962 -1.326010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2427989 0.6913954 0.5625823 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 339.7497325780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000137 -0.000769 -0.001824 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.719331216674E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9979 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 0.000127003 0.000204237 -0.000048001 2 6 0.000339376 0.000294663 -0.000343022 3 6 -0.000975998 -0.000493898 -0.000528324 4 6 0.000696559 0.000422257 0.001041340 5 6 0.000150455 -0.000280590 0.000253534 6 6 0.000480394 0.000021729 0.000083110 7 1 0.000084987 -0.000162215 0.000952889 8 1 -0.000030211 0.000070959 0.000029902 9 1 0.000052846 0.000131645 0.000070360 10 6 -0.000803155 0.001032990 -0.001616422 11 6 -0.000493994 -0.000057330 -0.004306341 12 1 0.000139521 -0.000132240 -0.000099212 13 1 -0.000019305 -0.000049146 -0.000088212 14 1 0.000060098 0.000505158 -0.000373944 15 16 0.006192114 -0.002939281 -0.004918163 16 8 -0.003859954 0.000721222 0.002564217 17 8 -0.001940458 0.001309953 0.006381019 18 1 -0.000343859 -0.000608242 0.000148409 19 1 0.000143579 0.000008131 0.000796859 ------------------------------------------------------------------- Cartesian Forces: Max 0.006381019 RMS 0.001722313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003693109 RMS 0.000736374 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.21D-03 DEPred=-7.53D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 1.4270D+00 8.4275D-01 Trust test= 1.61D+00 RLast= 2.81D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00809 0.01425 0.01470 0.01683 Eigenvalues --- 0.02030 0.02049 0.02083 0.02129 0.02134 Eigenvalues --- 0.02171 0.03994 0.05106 0.06548 0.07243 Eigenvalues --- 0.08034 0.11204 0.12435 0.12533 0.12983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.17887 Eigenvalues --- 0.22000 0.22498 0.23096 0.23591 0.24016 Eigenvalues --- 0.24641 0.24812 0.32380 0.32648 0.32673 Eigenvalues --- 0.32840 0.33438 0.34842 0.34879 0.34959 Eigenvalues --- 0.35056 0.36035 0.39963 0.40794 0.42128 Eigenvalues --- 0.44138 0.45719 0.45988 0.46849 0.55487 Eigenvalues --- 1.02524 RFO step: Lambda=-1.87015347D-03 EMin= 2.40812948D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06492662 RMS(Int)= 0.03057354 Iteration 2 RMS(Cart)= 0.02529053 RMS(Int)= 0.00398514 Iteration 3 RMS(Cart)= 0.00102578 RMS(Int)= 0.00387277 Iteration 4 RMS(Cart)= 0.00000463 RMS(Int)= 0.00387277 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00387277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62729 -0.00022 -0.00210 -0.00015 -0.00174 2.62555 R2 2.65033 -0.00034 0.00360 -0.00218 0.00230 2.65264 R3 2.05798 -0.00003 -0.00012 -0.00005 -0.00018 2.05780 R4 2.67316 -0.00071 0.00241 -0.00490 -0.00283 2.67033 R5 2.05896 -0.00012 0.00043 -0.00090 -0.00047 2.05848 R6 2.64466 -0.00047 0.00842 -0.00623 0.00460 2.64926 R7 2.80844 -0.00027 0.01048 -0.00401 0.00973 2.81817 R8 2.66682 -0.00064 0.00663 -0.00560 0.00051 2.66733 R9 2.83792 -0.00112 0.01340 -0.01199 0.00195 2.83987 R10 2.62838 -0.00045 -0.00049 -0.00196 -0.00212 2.62626 R11 2.06071 -0.00016 0.00040 -0.00102 -0.00062 2.06008 R12 2.05656 0.00000 0.00018 0.00007 0.00025 2.05681 R13 2.11008 -0.00061 0.01581 -0.00759 0.00823 2.11831 R14 3.45264 0.00010 0.00663 -0.01359 -0.00683 3.44581 R15 2.09109 0.00068 0.00666 0.00237 0.00903 2.10012 R16 2.10507 -0.00004 0.00748 -0.00161 0.00587 2.11094 R17 2.68706 0.00020 0.01186 -0.00402 0.00503 2.69209 R18 2.10359 -0.00045 -0.00003 -0.00244 -0.00247 2.10112 R19 2.76807 -0.00369 -0.00085 -0.00248 -0.00333 2.76475 R20 3.11362 0.00286 0.04314 0.01399 0.05326 3.16687 A1 2.09110 -0.00008 0.00153 -0.00076 0.00132 2.09243 A2 2.09768 0.00012 -0.00130 0.00161 0.00003 2.09771 A3 2.09439 -0.00003 -0.00020 -0.00087 -0.00135 2.09304 A4 2.11340 -0.00011 -0.00441 -0.00087 -0.00597 2.10743 A5 2.08605 0.00013 0.00148 0.00176 0.00357 2.08962 A6 2.08371 -0.00003 0.00300 -0.00092 0.00241 2.08613 A7 2.07622 0.00021 0.00591 0.00115 0.00678 2.08300 A8 2.03397 -0.00003 0.00708 0.00179 0.01165 2.04562 A9 2.17294 -0.00018 -0.01300 -0.00299 -0.01854 2.15440 A10 2.08639 -0.00008 -0.00515 0.00106 -0.00331 2.08309 A11 2.17842 0.00055 0.00147 0.00182 -0.00146 2.17696 A12 2.01821 -0.00047 0.00354 -0.00274 0.00474 2.02295 A13 2.11205 0.00004 -0.00202 -0.00010 -0.00315 2.10890 A14 2.08628 -0.00013 0.00137 -0.00157 0.00031 2.08658 A15 2.08485 0.00009 0.00064 0.00169 0.00284 2.08769 A16 2.08708 0.00002 0.00395 -0.00053 0.00380 2.09089 A17 2.09634 -0.00006 -0.00191 -0.00047 -0.00259 2.09375 A18 2.09976 0.00005 -0.00203 0.00102 -0.00122 2.09854 A19 1.90228 -0.00048 -0.01135 0.00018 -0.01044 1.89184 A20 2.04725 0.00057 0.00154 -0.00352 -0.01061 2.03664 A21 1.92657 0.00027 -0.01796 0.00846 -0.00588 1.92069 A22 1.86171 0.00012 0.04645 -0.01010 0.03933 1.90104 A23 1.84537 -0.00006 -0.00818 0.00210 -0.00707 1.83830 A24 1.86946 -0.00048 -0.00908 0.00289 -0.00420 1.86526 A25 1.92747 -0.00007 -0.00184 -0.00159 0.00166 1.92913 A26 2.05469 0.00015 0.01440 -0.00457 -0.00377 2.05092 A27 1.93853 -0.00017 -0.00790 0.00122 -0.00567 1.93286 A28 1.78804 -0.00030 -0.01144 -0.00502 -0.01524 1.77280 A29 1.90911 -0.00008 -0.00899 0.00104 -0.00873 1.90037 A30 1.83640 0.00046 0.01490 0.00910 0.03120 1.86761 A31 1.83522 -0.00173 0.00663 0.00250 0.01135 1.84657 A32 1.82890 -0.00077 -0.00268 -0.01333 -0.03751 1.79139 A33 1.96575 -0.00027 0.03947 0.00217 0.04859 2.01435 A34 2.23586 -0.00055 -0.05060 -0.01989 -0.08668 2.14917 D1 0.00197 0.00005 0.00355 -0.00038 0.00365 0.00562 D2 -3.13253 0.00005 -0.00490 0.00477 0.00088 -3.13165 D3 3.13960 0.00001 0.00956 -0.00544 0.00403 -3.13956 D4 0.00510 0.00001 0.00111 -0.00028 0.00126 0.00636 D5 -0.00718 -0.00003 -0.00829 -0.00202 -0.01069 -0.01787 D6 3.13617 -0.00009 0.00325 -0.00974 -0.00693 3.12924 D7 3.13836 0.00001 -0.01428 0.00302 -0.01107 3.12729 D8 -0.00147 -0.00005 -0.00275 -0.00470 -0.00731 -0.00878 D9 0.00989 -0.00002 0.00936 0.00350 0.01307 0.02296 D10 -3.12143 0.00019 0.01053 0.00885 0.02167 -3.09976 D11 -3.13879 -0.00001 0.01779 -0.00163 0.01584 -3.12295 D12 0.01307 0.00019 0.01896 0.00372 0.02444 0.03751 D13 -0.01634 -0.00004 -0.01731 -0.00420 -0.02249 -0.03883 D14 3.10498 0.00010 -0.02760 0.00366 -0.02402 3.08096 D15 3.11410 -0.00025 -0.01844 -0.00997 -0.03145 3.08265 D16 -0.04777 -0.00012 -0.02874 -0.00211 -0.03298 -0.08075 D17 0.91726 -0.00025 -0.08998 -0.03110 -0.12033 0.79693 D18 3.03374 -0.00007 -0.03629 -0.04694 -0.08404 2.94970 D19 -1.10223 -0.00004 -0.06311 -0.03848 -0.10274 -1.20497 D20 -2.21342 -0.00003 -0.08887 -0.02545 -0.11153 -2.32495 D21 -0.09695 0.00015 -0.03518 -0.04129 -0.07523 -0.17218 D22 2.05027 0.00017 -0.06200 -0.03283 -0.09393 1.95633 D23 0.01139 0.00005 0.01281 0.00185 0.01565 0.02703 D24 -3.13328 0.00011 0.00215 0.01124 0.01385 -3.11942 D25 -3.11174 -0.00008 0.02220 -0.00536 0.01711 -3.09464 D26 0.02678 -0.00002 0.01153 0.00404 0.01531 0.04209 D27 -2.05528 -0.00032 -0.02787 -0.02522 -0.05432 -2.10959 D28 -0.01134 -0.00066 -0.03451 -0.03625 -0.07566 -0.08700 D29 2.10661 -0.00005 -0.00983 -0.02628 -0.04063 2.06599 D30 1.06675 -0.00019 -0.03787 -0.01760 -0.05588 1.01087 D31 3.11068 -0.00053 -0.04451 -0.02862 -0.07722 3.03346 D32 -1.05454 0.00008 -0.01983 -0.01866 -0.04219 -1.09674 D33 0.00054 -0.00002 0.00012 0.00130 0.00098 0.00152 D34 3.14037 0.00004 -0.01144 0.00904 -0.00279 3.13757 D35 -3.13799 -0.00008 0.01078 -0.00808 0.00279 -3.13520 D36 0.00184 -0.00002 -0.00078 -0.00034 -0.00099 0.00085 D37 -1.82384 0.00163 0.08733 0.10425 0.19463 -1.62921 D38 0.25191 0.00019 0.13357 0.10177 0.23716 0.48906 D39 0.31363 0.00148 0.11019 0.09399 0.20518 0.51882 D40 2.38938 0.00004 0.15643 0.09150 0.24771 2.63709 D41 2.28323 0.00125 0.11811 0.09305 0.21349 2.49672 D42 -1.92421 -0.00019 0.16434 0.09056 0.25602 -1.66819 D43 0.25201 0.00117 0.17484 0.13086 0.30027 0.55229 D44 2.36960 0.00095 0.17232 0.12243 0.28899 2.65859 D45 -1.91784 0.00091 0.16338 0.12490 0.28441 -1.63342 D46 -0.34779 -0.00080 -0.20944 -0.15426 -0.35607 -0.70386 D47 1.63768 -0.00341 -0.18483 -0.15790 -0.34227 1.29542 Item Value Threshold Converged? Maximum Force 0.003693 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.440408 0.001800 NO RMS Displacement 0.084784 0.001200 NO Predicted change in Energy=-2.182657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178717 -0.357991 -0.011175 2 6 0 0.141316 -0.789935 0.025017 3 6 0 1.205784 0.139414 0.025804 4 6 0 0.919697 1.511818 0.017604 5 6 0 -0.424727 1.937988 -0.039032 6 6 0 -1.464238 1.015703 -0.054297 7 1 0 2.640179 -1.225622 -0.758276 8 1 0 -1.992054 -1.082057 -0.009552 9 1 0 0.360077 -1.856775 0.049041 10 6 0 2.591625 -0.411232 0.010467 11 6 0 1.951435 2.601927 0.092281 12 1 0 -0.650080 3.004235 -0.066575 13 1 0 -2.497598 1.355141 -0.094316 14 1 0 1.773880 3.248874 0.985454 15 16 0 3.941064 0.775394 -0.299187 16 8 0 4.181626 0.737529 -1.741819 17 8 0 3.307743 2.212017 0.286858 18 1 0 1.922842 3.234509 -0.821645 19 1 0 2.814914 -0.908007 0.979188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389379 0.000000 3 C 2.436108 1.413076 0.000000 4 C 2.810757 2.429815 1.401929 0.000000 5 C 2.416773 2.786767 2.428505 1.411490 0.000000 6 C 1.403714 2.417524 2.811283 2.436072 1.389758 7 H 3.986842 2.654748 2.129693 3.325000 4.463114 8 H 1.088941 2.153555 3.423362 3.899644 3.402654 9 H 2.148923 1.089303 2.168071 3.414906 3.876068 10 C 3.770780 2.479444 1.491309 2.548238 3.823567 11 C 4.309253 3.845229 2.573787 1.502796 2.470669 12 H 3.403981 3.876909 3.414668 2.167624 1.090149 13 H 2.163603 3.402860 3.899673 3.422715 2.153964 14 H 4.766610 4.460906 3.303392 2.164192 2.757149 15 S 5.251635 4.122312 2.826986 3.125914 4.525422 16 O 5.738343 4.666794 3.512531 3.786196 5.055599 17 O 5.179004 4.371103 2.963455 2.503106 3.756678 18 H 4.814830 4.481833 3.288154 2.162939 2.793659 19 H 4.151196 2.841216 2.143673 3.220566 4.430771 6 7 8 9 10 6 C 0.000000 7 H 4.729203 0.000000 8 H 2.163606 4.694548 0.000000 9 H 3.404399 2.499796 2.477124 0.000000 10 C 4.300042 1.120961 4.632550 2.659114 0.000000 11 C 3.768874 3.980947 5.397519 4.734375 3.081503 12 H 2.148782 5.403327 4.301387 4.966206 4.709565 13 H 1.088417 5.787739 2.490521 4.301542 5.388064 14 H 4.068605 4.879773 5.824883 5.379903 3.875007 15 S 5.416181 2.430459 6.223818 4.457919 1.823446 16 O 5.899228 2.682793 6.665281 4.953971 2.630260 17 O 4.931466 3.654492 6.247130 5.029946 2.733250 18 H 4.121194 4.517893 5.883762 5.396435 3.798830 19 H 4.804153 1.774877 4.910687 2.791336 1.111333 11 12 13 14 15 11 C 0.000000 12 H 2.637227 0.000000 13 H 4.624196 2.476611 0.000000 14 H 1.117061 2.653714 4.795587 0.000000 15 S 2.729119 5.108859 6.467955 3.530594 0.000000 16 O 3.437100 5.593727 6.907079 4.420647 1.463042 17 O 1.424591 4.051775 5.880605 1.978849 1.675837 18 H 1.111862 2.691297 4.858119 1.813285 3.223884 19 H 3.721805 5.329675 5.873417 4.285259 2.395056 16 17 18 19 16 O 0.000000 17 O 2.655809 0.000000 18 H 3.490521 2.047491 0.000000 19 H 3.461151 3.233690 4.604262 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 2.994607 -0.914944 0.079110 2 6 0 1.741079 -1.463607 -0.161748 3 6 0 0.590668 -0.644345 -0.208085 4 6 0 0.725861 0.740348 -0.035589 5 6 0 2.001753 1.283436 0.227962 6 6 0 3.125102 0.467271 0.286151 7 1 0 -0.770215 -2.214361 0.259504 8 1 0 3.875356 -1.554519 0.111008 9 1 0 1.641593 -2.537786 -0.312819 10 6 0 -0.721093 -1.322193 -0.417384 11 6 0 -0.400912 1.729664 -0.135751 12 1 0 2.107409 2.357280 0.383276 13 1 0 4.104922 0.896828 0.486367 14 1 0 -0.192261 2.481479 -0.935167 15 16 0 -2.215973 -0.308123 -0.168484 16 8 0 -2.614780 -0.521208 1.222932 17 8 0 -1.676609 1.235957 -0.533635 18 1 0 -0.544853 2.261714 0.829879 19 1 0 -0.777661 -1.732434 -1.448677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1828971 0.7038609 0.5790620 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 340.3427097828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.004851 -0.004075 -0.006421 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747140156517E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 0.9978 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 -0.001255335 0.001286629 0.000005772 2 6 0.001571534 0.000742263 -0.000221736 3 6 0.002941520 0.001921503 -0.001423552 4 6 0.000168820 -0.001477303 0.001689951 5 6 0.001964942 -0.000137902 0.000588716 6 6 -0.000727360 -0.001494840 0.000189061 7 1 0.002379558 0.003687622 0.002103261 8 1 -0.000102766 0.000072273 -0.000093125 9 1 0.000032976 0.000181783 -0.000121431 10 6 -0.005136761 -0.002819210 0.000827532 11 6 -0.000203241 0.003185863 -0.001171445 12 1 0.000051178 -0.000077450 -0.000002064 13 1 -0.000069976 -0.000080695 -0.000155210 14 1 -0.000240714 -0.000310854 -0.001299505 15 16 0.005309373 -0.000089388 0.000018738 16 8 -0.004255798 0.003215744 0.002009797 17 8 -0.002910336 -0.008142637 -0.002018713 18 1 0.000671296 -0.000727185 -0.000152153 19 1 -0.000188909 0.001063786 -0.000773895 ------------------------------------------------------------------- Cartesian Forces: Max 0.008142637 RMS 0.002082927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005130588 RMS 0.001305938 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.78D-03 DEPred=-2.18D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 9.55D-01 DXNew= 1.4270D+00 2.8649D+00 Trust test= 1.27D+00 RLast= 9.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00819 0.01457 0.01478 0.01687 Eigenvalues --- 0.02031 0.02050 0.02083 0.02130 0.02134 Eigenvalues --- 0.02171 0.04048 0.05190 0.06525 0.07251 Eigenvalues --- 0.08616 0.11461 0.12183 0.12422 0.12845 Eigenvalues --- 0.16000 0.16000 0.16001 0.16012 0.16856 Eigenvalues --- 0.21999 0.22497 0.22778 0.23513 0.23816 Eigenvalues --- 0.24698 0.24957 0.32545 0.32647 0.32678 Eigenvalues --- 0.32880 0.33344 0.34848 0.34880 0.34959 Eigenvalues --- 0.35056 0.36264 0.39984 0.40805 0.42018 Eigenvalues --- 0.44076 0.45688 0.45989 0.47092 0.60210 Eigenvalues --- 1.01770 RFO step: Lambda=-1.46883305D-03 EMin= 1.71303802D-03 Quartic linear search produced a step of 0.50154. Iteration 1 RMS(Cart)= 0.06279800 RMS(Int)= 0.01198605 Iteration 2 RMS(Cart)= 0.01125266 RMS(Int)= 0.00348292 Iteration 3 RMS(Cart)= 0.00022077 RMS(Int)= 0.00347811 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00347811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62555 0.00110 -0.00087 0.00246 0.00210 2.62765 R2 2.65264 -0.00155 0.00116 -0.00172 0.00032 2.65295 R3 2.05780 0.00003 -0.00009 0.00004 -0.00005 2.05775 R4 2.67033 -0.00077 -0.00142 0.00004 -0.00174 2.66859 R5 2.05848 -0.00017 -0.00024 -0.00023 -0.00047 2.05801 R6 2.64926 -0.00225 0.00231 0.00090 0.00522 2.65448 R7 2.81817 -0.00241 0.00488 -0.00225 0.00538 2.82355 R8 2.66733 -0.00112 0.00026 0.00082 0.00056 2.66789 R9 2.83987 -0.00194 0.00098 0.00308 0.00461 2.84449 R10 2.62626 0.00072 -0.00106 0.00260 0.00191 2.62817 R11 2.06008 -0.00009 -0.00031 0.00011 -0.00020 2.05988 R12 2.05681 0.00005 0.00013 0.00018 0.00031 2.05712 R13 2.11831 -0.00402 0.00413 -0.00712 -0.00300 2.11531 R14 3.44581 -0.00110 -0.00342 0.00532 0.00198 3.44779 R15 2.10012 -0.00119 0.00453 -0.00238 0.00215 2.10227 R16 2.11094 -0.00118 0.00294 -0.00135 0.00160 2.11254 R17 2.69209 -0.00118 0.00252 0.00011 0.00035 2.69244 R18 2.10112 -0.00031 -0.00124 -0.00055 -0.00179 2.09932 R19 2.76475 -0.00276 -0.00167 -0.00105 -0.00272 2.76203 R20 3.16687 -0.00513 0.02671 0.00003 0.02324 3.19011 A1 2.09243 -0.00037 0.00066 -0.00013 0.00106 2.09349 A2 2.09771 0.00031 0.00001 0.00048 0.00023 2.09794 A3 2.09304 0.00005 -0.00068 -0.00035 -0.00129 2.09175 A4 2.10743 0.00058 -0.00299 0.00173 -0.00200 2.10543 A5 2.08962 -0.00022 0.00179 -0.00104 0.00112 2.09074 A6 2.08613 -0.00036 0.00121 -0.00069 0.00089 2.08702 A7 2.08300 -0.00056 0.00340 -0.00169 0.00160 2.08461 A8 2.04562 -0.00065 0.00584 0.00000 0.00896 2.05458 A9 2.15440 0.00121 -0.00930 0.00179 -0.01055 2.14385 A10 2.08309 0.00065 -0.00166 0.00029 -0.00055 2.08254 A11 2.17696 -0.00046 -0.00073 -0.00321 -0.00898 2.16798 A12 2.02295 -0.00017 0.00238 0.00302 0.00962 2.03257 A13 2.10890 0.00036 -0.00158 0.00092 -0.00170 2.10720 A14 2.08658 -0.00022 0.00015 -0.00009 0.00058 2.08716 A15 2.08769 -0.00015 0.00142 -0.00083 0.00111 2.08880 A16 2.09089 -0.00066 0.00191 -0.00108 0.00120 2.09209 A17 2.09375 0.00023 -0.00130 0.00001 -0.00148 2.09226 A18 2.09854 0.00043 -0.00061 0.00108 0.00027 2.09881 A19 1.89184 0.00142 -0.00524 0.01009 0.00731 1.89915 A20 2.03664 -0.00007 -0.00532 -0.00528 -0.01812 2.01852 A21 1.92069 0.00061 -0.00295 0.00057 -0.00058 1.92011 A22 1.90104 -0.00210 0.01972 -0.01256 0.00961 1.91065 A23 1.83830 0.00034 -0.00354 0.00289 -0.00146 1.83684 A24 1.86526 -0.00020 -0.00211 0.00481 0.00465 1.86991 A25 1.92913 0.00008 0.00083 0.00273 0.00825 1.93738 A26 2.05092 -0.00220 -0.00189 -0.01401 -0.02828 2.02264 A27 1.93286 0.00098 -0.00284 0.00480 0.00305 1.93590 A28 1.77280 0.00121 -0.00764 0.00683 0.00152 1.77432 A29 1.90037 -0.00005 -0.00438 0.00060 -0.00450 1.89587 A30 1.86761 0.00007 0.01565 -0.00032 0.02080 1.88840 A31 1.84657 0.00000 0.00569 0.00170 0.00952 1.85609 A32 1.79139 -0.00181 -0.01881 -0.02014 -0.05873 1.73266 A33 2.01435 -0.00297 0.02437 -0.02816 0.00059 2.01494 A34 2.14917 0.00358 -0.04348 -0.00577 -0.06582 2.08335 D1 0.00562 0.00001 0.00183 -0.00065 0.00138 0.00700 D2 -3.13165 -0.00007 0.00044 -0.00225 -0.00140 -3.13305 D3 -3.13956 0.00001 0.00202 0.00068 0.00265 -3.13691 D4 0.00636 -0.00008 0.00063 -0.00093 -0.00013 0.00623 D5 -0.01787 0.00016 -0.00536 0.00106 -0.00447 -0.02235 D6 3.12924 -0.00007 -0.00347 0.00007 -0.00361 3.12563 D7 3.12729 0.00016 -0.00555 -0.00026 -0.00574 3.12155 D8 -0.00878 -0.00007 -0.00366 -0.00125 -0.00488 -0.01365 D9 0.02296 -0.00029 0.00656 -0.00051 0.00617 0.02913 D10 -3.09976 -0.00025 0.01087 -0.00649 0.00526 -3.09450 D11 -3.12295 -0.00020 0.00795 0.00109 0.00894 -3.11401 D12 0.03751 -0.00016 0.01226 -0.00489 0.00803 0.04555 D13 -0.03883 0.00039 -0.01128 0.00125 -0.01054 -0.04937 D14 3.08096 0.00085 -0.01205 0.00722 -0.00472 3.07624 D15 3.08265 0.00032 -0.01577 0.00761 -0.00935 3.07329 D16 -0.08075 0.00078 -0.01654 0.01357 -0.00353 -0.08428 D17 0.79693 0.00146 -0.06035 -0.01046 -0.07038 0.72655 D18 2.94970 -0.00024 -0.04215 -0.02280 -0.06485 2.88484 D19 -1.20497 -0.00005 -0.05153 -0.01980 -0.07240 -1.27737 D20 -2.32495 0.00153 -0.05594 -0.01666 -0.07148 -2.39643 D21 -0.17218 -0.00017 -0.03773 -0.02901 -0.06595 -0.23813 D22 1.95633 0.00002 -0.04711 -0.02601 -0.07350 1.88284 D23 0.02703 -0.00021 0.00785 -0.00081 0.00752 0.03456 D24 -3.11942 0.00004 0.00695 -0.00095 0.00627 -3.11316 D25 -3.09464 -0.00063 0.00858 -0.00618 0.00236 -3.09228 D26 0.04209 -0.00038 0.00768 -0.00633 0.00110 0.04319 D27 -2.10959 -0.00024 -0.02724 -0.03181 -0.05935 -2.16894 D28 -0.08700 -0.00007 -0.03795 -0.03015 -0.06997 -0.15698 D29 2.06599 -0.00087 -0.02038 -0.03756 -0.06123 2.00476 D30 1.01087 0.00022 -0.02803 -0.02606 -0.05378 0.95709 D31 3.03346 0.00039 -0.03873 -0.02440 -0.06441 2.96906 D32 -1.09674 -0.00042 -0.02116 -0.03180 -0.05566 -1.15239 D33 0.00152 -0.00004 0.00049 -0.00032 -0.00004 0.00148 D34 3.13757 0.00019 -0.00140 0.00067 -0.00091 3.13666 D35 -3.13520 -0.00029 0.00140 -0.00018 0.00122 -3.13398 D36 0.00085 -0.00006 -0.00050 0.00081 0.00034 0.00119 D37 -1.62921 0.00326 0.09761 0.09088 0.18951 -1.43970 D38 0.48906 -0.00094 0.11894 0.05046 0.16749 0.65655 D39 0.51882 0.00337 0.10291 0.09017 0.19375 0.71256 D40 2.63709 -0.00082 0.12424 0.04976 0.17173 2.80882 D41 2.49672 0.00266 0.10707 0.08995 0.19909 2.69581 D42 -1.66819 -0.00154 0.12840 0.04953 0.17707 -1.49112 D43 0.55229 0.00083 0.15060 0.07124 0.21630 0.76858 D44 2.65859 0.00061 0.14494 0.07197 0.21246 2.87105 D45 -1.63342 0.00109 0.14264 0.07543 0.21577 -1.41765 D46 -0.70386 -0.00042 -0.17858 -0.07762 -0.24950 -0.95336 D47 1.29542 -0.00293 -0.17166 -0.10122 -0.27354 1.02188 Item Value Threshold Converged? Maximum Force 0.005131 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.420545 0.001800 NO RMS Displacement 0.069815 0.001200 NO Predicted change in Energy=-1.407412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173744 -0.358045 -0.026710 2 6 0 0.144630 -0.797016 0.024877 3 6 0 1.211281 0.128376 0.034186 4 6 0 0.931208 1.504839 0.026384 5 6 0 -0.410589 1.936901 -0.051364 6 6 0 -1.453118 1.016779 -0.078620 7 1 0 2.650993 -1.277015 -0.684388 8 1 0 -1.991011 -1.077633 -0.029166 9 1 0 0.358658 -1.864349 0.057015 10 6 0 2.603033 -0.415223 0.028366 11 6 0 1.978542 2.582223 0.116261 12 1 0 -0.631359 3.003836 -0.084631 13 1 0 -2.485113 1.358722 -0.134024 14 1 0 1.772419 3.271000 0.972307 15 16 0 3.917450 0.783351 -0.377228 16 8 0 3.959084 0.870335 -1.835645 17 8 0 3.300518 2.141494 0.413116 18 1 0 2.014030 3.179957 -0.819466 19 1 0 2.847857 -0.845605 1.024571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390491 0.000000 3 C 2.434884 1.412156 0.000000 4 C 2.811402 2.432539 1.404689 0.000000 5 C 2.418634 2.790768 2.430750 1.411787 0.000000 6 C 1.403883 2.419372 2.810873 2.436029 1.390767 7 H 3.988190 2.648644 2.136409 3.346875 4.483666 8 H 1.088916 2.154676 3.422448 3.900207 3.403769 9 H 2.150399 1.089054 2.167589 3.417628 3.879818 10 C 3.777612 2.487876 1.494158 2.545907 3.823711 11 C 4.313065 3.845887 2.572312 1.505238 2.480421 12 H 3.405845 3.880803 3.417266 2.168163 1.090044 13 H 2.162983 3.404115 3.899407 3.423204 2.155173 14 H 4.779946 4.482865 3.327316 2.172954 2.755584 15 S 5.229331 4.110161 2.814534 3.098563 4.490968 16 O 5.579165 4.559788 3.405464 3.610786 4.838932 17 O 5.143944 4.329573 2.925943 2.483651 3.745653 18 H 4.827817 4.474806 3.268833 2.166560 2.830891 19 H 4.185234 2.882566 2.146598 3.192884 4.417855 6 7 8 9 10 6 C 0.000000 7 H 4.740482 0.000000 8 H 2.162947 4.692257 0.000000 9 H 3.406146 2.479807 2.479374 0.000000 10 C 4.302840 1.119376 4.641911 2.671705 0.000000 11 C 3.776887 3.998368 5.401208 4.732815 3.063070 12 H 2.150283 5.427635 4.302339 4.969851 4.707868 13 H 1.088581 5.799103 2.488163 4.302524 5.390963 14 H 4.073088 4.919448 5.837548 5.404469 3.894764 15 S 5.383925 2.437902 6.204379 4.456892 1.824494 16 O 5.692144 2.765430 6.516254 4.901400 2.639331 17 O 4.909566 3.648643 6.209563 4.982783 2.677932 18 H 4.153227 4.504283 5.898474 5.380845 3.740463 19 H 4.814965 1.773531 4.957706 2.858342 1.112471 11 12 13 14 15 11 C 0.000000 12 H 2.651357 0.000000 13 H 4.635063 2.478960 0.000000 14 H 1.117906 2.639439 4.796598 0.000000 15 S 2.690509 5.070288 6.432963 3.551169 0.000000 16 O 3.265432 5.356308 6.682941 4.292935 1.461601 17 O 1.424776 4.055988 5.863925 1.980799 1.688136 18 H 1.110914 2.751196 4.901939 1.810280 3.092297 19 H 3.651128 5.305984 5.885743 4.255083 2.400535 16 17 18 19 16 O 0.000000 17 O 2.665798 0.000000 18 H 3.185939 2.062212 0.000000 19 H 3.515695 3.082456 4.505650 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 2.985063 -0.879080 0.084843 2 6 0 1.744309 -1.449639 -0.176801 3 6 0 0.581776 -0.649848 -0.231893 4 6 0 0.690462 0.739360 -0.054580 5 6 0 1.952128 1.302715 0.235199 6 6 0 3.088169 0.503523 0.305445 7 1 0 -0.750530 -2.273989 0.157172 8 1 0 3.877611 -1.501783 0.121412 9 1 0 1.666143 -2.523609 -0.339643 10 6 0 -0.725288 -1.338098 -0.456404 11 6 0 -0.462120 1.700360 -0.171949 12 1 0 2.036858 2.376897 0.399976 13 1 0 4.057875 0.946818 0.524920 14 1 0 -0.243475 2.498402 -0.923638 15 16 0 -2.213020 -0.341445 -0.106957 16 8 0 -2.432848 -0.422404 1.335748 17 8 0 -1.677917 1.154983 -0.676318 18 1 0 -0.677386 2.182819 0.805305 19 1 0 -0.799660 -1.678832 -1.512794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1555990 0.7170075 0.5968765 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 341.4034199585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.011155 -0.004565 -0.005585 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764049939430E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9978 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 -0.000958689 0.001806800 0.000077709 2 6 0.001760886 0.001404731 -0.000097319 3 6 0.003688094 0.002955810 -0.001633210 4 6 -0.001488110 -0.001656742 0.001520338 5 6 0.003306284 -0.000829791 0.000918664 6 6 -0.000350755 -0.001847554 0.000182512 7 1 0.002221122 0.004267530 0.001717334 8 1 0.000027610 0.000024736 -0.000189512 9 1 -0.000004158 0.000213946 -0.000285615 10 6 -0.005194885 -0.004124793 0.001582767 11 6 -0.001987226 0.002904273 0.001152768 12 1 0.000113643 -0.000224659 0.000033812 13 1 0.000113450 -0.000009387 -0.000145210 14 1 -0.000200764 -0.001224204 -0.001692226 15 16 0.002991795 -0.002619845 0.003823232 16 8 -0.003072945 0.004056796 0.000937837 17 8 -0.001407948 -0.005726409 -0.006407270 18 1 0.000838643 -0.000843897 -0.000231299 19 1 -0.000396046 0.001472658 -0.001265313 ------------------------------------------------------------------- Cartesian Forces: Max 0.006407270 RMS 0.002243889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005269852 RMS 0.001426462 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.69D-03 DEPred=-1.41D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-01 DXNew= 2.4000D+00 2.2056D+00 Trust test= 1.20D+00 RLast= 7.35D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00854 0.01470 0.01548 0.01712 Eigenvalues --- 0.02031 0.02050 0.02084 0.02130 0.02134 Eigenvalues --- 0.02172 0.04135 0.05371 0.06494 0.07183 Eigenvalues --- 0.07815 0.10913 0.11663 0.12221 0.12573 Eigenvalues --- 0.15762 0.16000 0.16000 0.16003 0.16023 Eigenvalues --- 0.21616 0.21998 0.22478 0.22615 0.23588 Eigenvalues --- 0.24524 0.24742 0.32344 0.32654 0.32695 Eigenvalues --- 0.32883 0.33213 0.34843 0.34879 0.34959 Eigenvalues --- 0.35057 0.35714 0.39908 0.40830 0.41888 Eigenvalues --- 0.44054 0.45763 0.46028 0.46950 0.54163 Eigenvalues --- 1.01534 RFO step: Lambda=-1.25597173D-03 EMin= 2.36294135D-03 Quartic linear search produced a step of 0.35884. Iteration 1 RMS(Cart)= 0.04009523 RMS(Int)= 0.00203514 Iteration 2 RMS(Cart)= 0.00166117 RMS(Int)= 0.00101174 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00101174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62765 0.00047 0.00075 0.00082 0.00173 2.62938 R2 2.65295 -0.00230 0.00011 -0.00406 -0.00366 2.64929 R3 2.05775 -0.00004 -0.00002 -0.00023 -0.00025 2.05750 R4 2.66859 -0.00160 -0.00062 -0.00278 -0.00353 2.66506 R5 2.05801 -0.00022 -0.00017 -0.00046 -0.00063 2.05738 R6 2.65448 -0.00313 0.00187 -0.00250 -0.00021 2.65427 R7 2.82355 -0.00325 0.00193 -0.00699 -0.00442 2.81913 R8 2.66789 -0.00299 0.00020 -0.00567 -0.00562 2.66227 R9 2.84449 -0.00262 0.00166 -0.00131 0.00049 2.84498 R10 2.62817 0.00011 0.00068 0.00075 0.00156 2.62973 R11 2.05988 -0.00024 -0.00007 -0.00062 -0.00069 2.05920 R12 2.05712 -0.00010 0.00011 -0.00044 -0.00033 2.05679 R13 2.11531 -0.00428 -0.00107 -0.00957 -0.01064 2.10467 R14 3.44779 -0.00177 0.00071 0.00553 0.00619 3.45398 R15 2.10227 -0.00179 0.00077 -0.00482 -0.00405 2.09822 R16 2.11254 -0.00201 0.00057 -0.00552 -0.00494 2.10759 R17 2.69244 -0.00070 0.00013 0.00165 0.00120 2.69364 R18 2.09932 -0.00023 -0.00064 -0.00059 -0.00123 2.09810 R19 2.76203 -0.00078 -0.00098 -0.00013 -0.00111 2.76092 R20 3.19011 -0.00527 0.00834 -0.00759 0.00001 3.19012 A1 2.09349 -0.00050 0.00038 -0.00079 -0.00026 2.09323 A2 2.09794 0.00026 0.00008 -0.00014 -0.00013 2.09782 A3 2.09175 0.00024 -0.00046 0.00092 0.00039 2.09214 A4 2.10543 0.00063 -0.00072 0.00268 0.00171 2.10714 A5 2.09074 -0.00028 0.00040 -0.00171 -0.00118 2.08956 A6 2.08702 -0.00035 0.00032 -0.00098 -0.00053 2.08649 A7 2.08461 -0.00078 0.00058 -0.00320 -0.00259 2.08201 A8 2.05458 -0.00128 0.00322 -0.00425 0.00008 2.05465 A9 2.14385 0.00206 -0.00378 0.00764 0.00265 2.14650 A10 2.08254 0.00099 -0.00020 0.00210 0.00217 2.08470 A11 2.16798 -0.00046 -0.00322 -0.00248 -0.00742 2.16055 A12 2.03257 -0.00053 0.00345 0.00051 0.00535 2.03793 A13 2.10720 0.00046 -0.00061 0.00163 0.00068 2.10788 A14 2.08716 -0.00030 0.00021 -0.00085 -0.00048 2.08669 A15 2.08880 -0.00016 0.00040 -0.00075 -0.00019 2.08861 A16 2.09209 -0.00078 0.00043 -0.00199 -0.00145 2.09064 A17 2.09226 0.00042 -0.00053 0.00152 0.00093 2.09320 A18 2.09881 0.00036 0.00010 0.00049 0.00053 2.09935 A19 1.89915 0.00165 0.00262 0.01224 0.01578 1.91493 A20 2.01852 -0.00064 -0.00650 -0.00446 -0.01305 2.00547 A21 1.92011 0.00054 -0.00021 -0.00141 -0.00142 1.91868 A22 1.91065 -0.00191 0.00345 -0.01497 -0.01082 1.89983 A23 1.83684 0.00050 -0.00052 0.00560 0.00484 1.84168 A24 1.86991 -0.00007 0.00167 0.00367 0.00591 1.87582 A25 1.93738 0.00002 0.00296 0.00108 0.00521 1.94259 A26 2.02264 -0.00204 -0.01015 -0.00965 -0.02335 1.99929 A27 1.93590 0.00074 0.00109 0.00239 0.00397 1.93987 A28 1.77432 0.00132 0.00055 0.00921 0.01093 1.78525 A29 1.89587 0.00023 -0.00162 0.00300 0.00112 1.89699 A30 1.88840 -0.00015 0.00746 -0.00507 0.00345 1.89185 A31 1.85609 0.00086 0.00342 0.00159 0.00423 1.86032 A32 1.73266 -0.00095 -0.02107 -0.00841 -0.03507 1.69760 A33 2.01494 -0.00417 0.00021 -0.04904 -0.04849 1.96645 A34 2.08335 0.00312 -0.02362 0.00764 -0.02154 2.06180 D1 0.00700 -0.00003 0.00050 -0.00314 -0.00265 0.00435 D2 -3.13305 -0.00009 -0.00050 -0.00149 -0.00204 -3.13509 D3 -3.13691 -0.00004 0.00095 -0.00318 -0.00221 -3.13913 D4 0.00623 -0.00010 -0.00005 -0.00153 -0.00160 0.00462 D5 -0.02235 0.00023 -0.00161 0.00504 0.00345 -0.01889 D6 3.12563 -0.00005 -0.00129 0.00101 -0.00029 3.12534 D7 3.12155 0.00024 -0.00206 0.00508 0.00302 3.12457 D8 -0.01365 -0.00004 -0.00175 0.00105 -0.00072 -0.01438 D9 0.02913 -0.00036 0.00221 -0.00451 -0.00233 0.02680 D10 -3.09450 -0.00044 0.00189 -0.01588 -0.01411 -3.10862 D11 -3.11401 -0.00031 0.00321 -0.00616 -0.00294 -3.11695 D12 0.04555 -0.00038 0.00288 -0.01753 -0.01472 0.03082 D13 -0.04937 0.00054 -0.00378 0.01009 0.00633 -0.04304 D14 3.07624 0.00108 -0.00169 0.01988 0.01825 3.09449 D15 3.07329 0.00058 -0.00336 0.02193 0.01874 3.09203 D16 -0.08428 0.00112 -0.00127 0.03172 0.03066 -0.05362 D17 0.72655 0.00163 -0.02526 0.00108 -0.02395 0.70260 D18 2.88484 -0.00004 -0.02327 -0.01220 -0.03525 2.84959 D19 -1.27737 -0.00018 -0.02598 -0.01168 -0.03791 -1.31528 D20 -2.39643 0.00159 -0.02565 -0.01057 -0.03615 -2.43257 D21 -0.23813 -0.00009 -0.02367 -0.02386 -0.04745 -0.28558 D22 1.88284 -0.00022 -0.02637 -0.02333 -0.05010 1.83274 D23 0.03456 -0.00033 0.00270 -0.00820 -0.00553 0.02902 D24 -3.11316 0.00001 0.00225 -0.00336 -0.00110 -3.11426 D25 -3.09228 -0.00083 0.00085 -0.01722 -0.01651 -3.10879 D26 0.04319 -0.00049 0.00040 -0.01237 -0.01208 0.03112 D27 -2.16894 -0.00028 -0.02130 -0.02954 -0.05050 -2.21944 D28 -0.15698 0.00011 -0.02511 -0.02320 -0.04802 -0.20499 D29 2.00476 -0.00107 -0.02197 -0.03569 -0.05819 1.94657 D30 0.95709 0.00027 -0.01930 -0.01999 -0.03890 0.91819 D31 2.96906 0.00065 -0.02311 -0.01366 -0.03642 2.93263 D32 -1.15239 -0.00053 -0.01997 -0.02614 -0.04659 -1.19898 D33 0.00148 -0.00002 -0.00001 0.00071 0.00068 0.00216 D34 3.13666 0.00026 -0.00033 0.00476 0.00444 3.14110 D35 -3.13398 -0.00036 0.00044 -0.00414 -0.00376 -3.13774 D36 0.00119 -0.00008 0.00012 -0.00009 0.00000 0.00120 D37 -1.43970 0.00315 0.06800 0.06639 0.13423 -1.30547 D38 0.65655 -0.00155 0.06010 0.00927 0.06814 0.72469 D39 0.71256 0.00333 0.06952 0.06733 0.13703 0.84959 D40 2.80882 -0.00137 0.06162 0.01021 0.07094 2.87975 D41 2.69581 0.00294 0.07144 0.06843 0.14039 2.83620 D42 -1.49112 -0.00176 0.06354 0.01131 0.07430 -1.41682 D43 0.76858 0.00006 0.07762 0.01806 0.09459 0.86318 D44 2.87105 -0.00007 0.07624 0.02063 0.09608 2.96713 D45 -1.41765 0.00072 0.07743 0.02626 0.10368 -1.31397 D46 -0.95336 0.00030 -0.08953 -0.01252 -0.10096 -1.05432 D47 1.02188 -0.00085 -0.09816 -0.03429 -0.13161 0.89027 Item Value Threshold Converged? Maximum Force 0.005270 0.000450 NO RMS Force 0.001426 0.000300 NO Maximum Displacement 0.252845 0.001800 NO RMS Displacement 0.040254 0.001200 NO Predicted change in Energy=-9.596685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169312 -0.356719 -0.040710 2 6 0 0.149505 -0.797035 0.012728 3 6 0 1.216708 0.124678 0.033718 4 6 0 0.936164 1.500954 0.032866 5 6 0 -0.402072 1.934907 -0.041666 6 6 0 -1.447196 1.016860 -0.079559 7 1 0 2.670879 -1.298203 -0.635512 8 1 0 -1.986640 -1.075914 -0.054230 9 1 0 0.361601 -1.864628 0.036638 10 6 0 2.604992 -0.421206 0.047833 11 6 0 1.992342 2.570809 0.113016 12 1 0 -0.620404 3.002157 -0.068325 13 1 0 -2.478196 1.360954 -0.136672 14 1 0 1.778622 3.290144 0.938094 15 16 0 3.908305 0.778221 -0.403259 16 8 0 3.825284 0.959736 -1.850574 17 8 0 3.292164 2.095480 0.454074 18 1 0 2.064548 3.134599 -0.840721 19 1 0 2.847473 -0.812865 1.058100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391406 0.000000 3 C 2.435236 1.410290 0.000000 4 C 2.808806 2.428989 1.404578 0.000000 5 C 2.416652 2.787598 2.429621 1.408810 0.000000 6 C 1.401944 2.418302 2.811619 2.434623 1.391592 7 H 3.998406 2.651172 2.141746 3.360245 4.499853 8 H 1.088783 2.155312 3.422074 3.897514 3.402360 9 H 2.150225 1.088720 2.165308 3.414276 3.876312 10 C 3.775893 2.484331 1.491819 2.545567 3.821219 11 C 4.311625 3.840375 2.567383 1.505499 2.482240 12 H 3.403544 3.877266 3.415447 2.164892 1.089680 13 H 2.161663 3.403535 3.899964 3.421432 2.156093 14 H 4.790405 4.496149 3.339733 2.174942 2.748094 15 S 5.215527 4.096712 2.804061 3.089687 4.477501 16 O 5.473083 4.479898 3.324536 3.491028 4.700388 17 O 5.114964 4.293918 2.892798 2.466093 3.730807 18 H 4.825678 4.455728 3.247014 2.169148 2.856916 19 H 4.189274 2.893455 2.141901 3.171429 4.395370 6 7 8 9 10 6 C 0.000000 7 H 4.756799 0.000000 8 H 2.161329 4.698913 0.000000 9 H 3.404148 2.470909 2.478822 0.000000 10 C 4.301685 1.113744 4.639196 2.667658 0.000000 11 C 3.779188 3.998745 5.399894 4.726337 3.054790 12 H 2.150608 5.444938 4.300867 4.965979 4.704901 13 H 1.088404 5.816608 2.487318 4.301030 5.389707 14 H 4.075455 4.932067 5.850159 5.421462 3.905070 15 S 5.370578 2.428313 6.189508 4.444915 1.827767 16 O 5.562265 2.811994 6.414762 4.851361 2.645762 17 O 4.889756 3.618049 6.179149 4.944180 2.640255 18 H 4.170915 4.478782 5.895686 5.353697 3.704776 19 H 4.804825 1.770610 4.967406 2.886027 1.110330 11 12 13 14 15 11 C 0.000000 12 H 2.654315 0.000000 13 H 4.638082 2.479840 0.000000 14 H 1.115290 2.617469 4.795559 0.000000 15 S 2.674102 5.056409 6.418569 3.555915 0.000000 16 O 3.132238 5.206922 6.544638 4.170886 1.461013 17 O 1.425411 4.050081 5.846842 1.988041 1.688141 18 H 1.110265 2.796982 4.927274 1.808350 3.023794 19 H 3.615755 5.277253 5.875008 4.241642 2.406759 16 17 18 19 16 O 0.000000 17 O 2.624030 0.000000 18 H 2.974899 2.064777 0.000000 19 H 3.543813 3.003509 4.449828 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 2.975598 -0.860398 0.096914 2 6 0 1.738407 -1.442692 -0.160582 3 6 0 0.571510 -0.653902 -0.231861 4 6 0 0.672066 0.737917 -0.071960 5 6 0 1.926818 1.313969 0.208234 6 6 0 3.069578 0.524469 0.293782 7 1 0 -0.755333 -2.298070 0.119239 8 1 0 3.871264 -1.477362 0.147782 9 1 0 1.668479 -2.519267 -0.306899 10 6 0 -0.725097 -1.352643 -0.468705 11 6 0 -0.496194 1.680503 -0.186970 12 1 0 2.002623 2.390640 0.358017 13 1 0 4.035047 0.977951 0.510224 14 1 0 -0.284117 2.502197 -0.910651 15 16 0 -2.213529 -0.366379 -0.078083 16 8 0 -2.318683 -0.329034 1.378662 17 8 0 -1.677650 1.095952 -0.729423 18 1 0 -0.747270 2.129110 0.797103 19 1 0 -0.799679 -1.661817 -1.532510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1586665 0.7268728 0.6080082 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 342.4634696060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.010677 -0.003181 -0.002680 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775112578788E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9977 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 -0.000848647 0.000880225 0.000150253 2 6 0.000932186 0.000329823 -0.000138428 3 6 0.002079581 0.002003732 -0.001153692 4 6 -0.000871540 -0.000617799 0.000872658 5 6 0.001922852 -0.000023348 0.000486332 6 6 -0.000597153 -0.001086803 -0.000007716 7 1 0.000999532 0.002123953 0.000634187 8 1 0.000044398 -0.000098380 -0.000172221 9 1 -0.000067845 -0.000047193 -0.000267121 10 6 -0.000867928 -0.002958352 0.000734054 11 6 -0.001881507 0.001163115 0.000879372 12 1 -0.000079092 0.000012254 0.000111167 13 1 0.000077151 0.000107786 -0.000007469 14 1 0.000502879 -0.001152212 -0.000850002 15 16 -0.001558330 -0.003245917 0.004132273 16 8 -0.000847388 0.002730570 -0.001098368 17 8 0.000681496 -0.000540882 -0.003333271 18 1 0.000432875 -0.000620559 -0.000551921 19 1 -0.000053521 0.001039988 -0.000420090 ------------------------------------------------------------------- Cartesian Forces: Max 0.004132273 RMS 0.001304969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002572576 RMS 0.000743513 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.11D-03 DEPred=-9.60D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 3.7093D+00 1.1966D+00 Trust test= 1.15D+00 RLast= 3.99D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00879 0.01469 0.01535 0.01685 Eigenvalues --- 0.02029 0.02043 0.02084 0.02130 0.02134 Eigenvalues --- 0.02170 0.04236 0.05144 0.05616 0.06604 Eigenvalues --- 0.07281 0.10551 0.11454 0.12168 0.12357 Eigenvalues --- 0.15585 0.16000 0.16000 0.16003 0.16046 Eigenvalues --- 0.21132 0.21904 0.22001 0.22626 0.23566 Eigenvalues --- 0.24337 0.24720 0.32072 0.32662 0.32698 Eigenvalues --- 0.32850 0.33183 0.34766 0.34870 0.34960 Eigenvalues --- 0.35052 0.35061 0.39884 0.40794 0.41779 Eigenvalues --- 0.43937 0.45633 0.45966 0.46881 0.51226 Eigenvalues --- 1.01985 RFO step: Lambda=-4.49568274D-04 EMin= 3.38248792D-03 Quartic linear search produced a step of 0.46652. Iteration 1 RMS(Cart)= 0.02330329 RMS(Int)= 0.00034014 Iteration 2 RMS(Cart)= 0.00029914 RMS(Int)= 0.00022105 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62938 0.00066 0.00081 0.00176 0.00261 2.63199 R2 2.64929 -0.00085 -0.00171 -0.00101 -0.00264 2.64665 R3 2.05750 0.00003 -0.00012 0.00019 0.00007 2.05757 R4 2.66506 -0.00024 -0.00164 0.00136 -0.00032 2.66475 R5 2.05738 0.00003 -0.00029 0.00046 0.00016 2.05755 R6 2.65427 -0.00096 -0.00010 -0.00083 -0.00097 2.65330 R7 2.81913 -0.00096 -0.00206 -0.00250 -0.00452 2.81461 R8 2.66227 -0.00125 -0.00262 -0.00101 -0.00368 2.65859 R9 2.84498 -0.00111 0.00023 -0.00067 -0.00045 2.84453 R10 2.62973 0.00054 0.00073 0.00188 0.00265 2.63237 R11 2.05920 0.00003 -0.00032 0.00049 0.00017 2.05936 R12 2.05679 -0.00004 -0.00016 -0.00009 -0.00025 2.05654 R13 2.10467 -0.00200 -0.00497 -0.00415 -0.00911 2.09556 R14 3.45398 -0.00202 0.00289 -0.00663 -0.00377 3.45021 R15 2.09822 -0.00076 -0.00189 -0.00206 -0.00394 2.09428 R16 2.10759 -0.00147 -0.00231 -0.00469 -0.00699 2.10060 R17 2.69364 -0.00037 0.00056 0.00070 0.00119 2.69483 R18 2.09810 0.00019 -0.00057 0.00139 0.00082 2.09892 R19 2.76092 0.00148 -0.00052 0.00259 0.00207 2.76299 R20 3.19012 -0.00233 0.00000 -0.00823 -0.00820 3.18192 A1 2.09323 -0.00022 -0.00012 -0.00063 -0.00073 2.09250 A2 2.09782 0.00001 -0.00006 -0.00078 -0.00085 2.09697 A3 2.09214 0.00021 0.00018 0.00140 0.00157 2.09371 A4 2.10714 0.00031 0.00080 0.00199 0.00269 2.10983 A5 2.08956 -0.00024 -0.00055 -0.00202 -0.00252 2.08703 A6 2.08649 -0.00007 -0.00025 0.00003 -0.00017 2.08631 A7 2.08201 -0.00050 -0.00121 -0.00217 -0.00337 2.07865 A8 2.05465 -0.00067 0.00004 -0.00416 -0.00380 2.05086 A9 2.14650 0.00118 0.00123 0.00638 0.00714 2.15364 A10 2.08470 0.00056 0.00101 0.00116 0.00221 2.08691 A11 2.16055 -0.00018 -0.00346 0.00227 -0.00172 2.15883 A12 2.03793 -0.00038 0.00250 -0.00340 -0.00055 2.03738 A13 2.10788 0.00022 0.00032 0.00137 0.00159 2.10947 A14 2.08669 -0.00004 -0.00022 0.00037 0.00020 2.08688 A15 2.08861 -0.00018 -0.00009 -0.00174 -0.00178 2.08683 A16 2.09064 -0.00035 -0.00068 -0.00125 -0.00192 2.08872 A17 2.09320 0.00031 0.00044 0.00186 0.00229 2.09548 A18 2.09935 0.00005 0.00025 -0.00060 -0.00037 2.09898 A19 1.91493 0.00098 0.00736 0.00706 0.01454 1.92947 A20 2.00547 -0.00122 -0.00609 -0.00227 -0.00884 1.99663 A21 1.91868 0.00061 -0.00066 0.00002 -0.00065 1.91803 A22 1.89983 -0.00057 -0.00505 -0.00976 -0.01459 1.88524 A23 1.84168 0.00033 0.00226 0.00713 0.00929 1.85097 A24 1.87582 -0.00002 0.00276 -0.00159 0.00127 1.87709 A25 1.94259 0.00046 0.00243 0.00186 0.00445 1.94704 A26 1.99929 -0.00059 -0.01089 0.00720 -0.00443 1.99486 A27 1.93987 -0.00016 0.00185 -0.00301 -0.00103 1.93883 A28 1.78525 -0.00013 0.00510 -0.00452 0.00094 1.78619 A29 1.89699 0.00043 0.00052 0.00671 0.00716 1.90415 A30 1.89185 0.00003 0.00161 -0.00825 -0.00658 1.88527 A31 1.86032 0.00110 0.00197 0.00555 0.00691 1.86723 A32 1.69760 0.00105 -0.01636 0.02214 0.00491 1.70250 A33 1.96645 -0.00257 -0.02262 -0.02676 -0.04947 1.91698 A34 2.06180 0.00039 -0.01005 0.01304 0.00192 2.06372 D1 0.00435 0.00000 -0.00124 -0.00154 -0.00276 0.00159 D2 -3.13509 -0.00001 -0.00095 -0.00020 -0.00117 -3.13626 D3 -3.13913 -0.00003 -0.00103 -0.00263 -0.00365 3.14041 D4 0.00462 -0.00004 -0.00075 -0.00130 -0.00206 0.00257 D5 -0.01889 0.00016 0.00161 0.00664 0.00827 -0.01062 D6 3.12534 0.00000 -0.00014 0.00354 0.00339 3.12874 D7 3.12457 0.00020 0.00141 0.00774 0.00916 3.13374 D8 -0.01438 0.00004 -0.00034 0.00464 0.00429 -0.01009 D9 0.02680 -0.00028 -0.00109 -0.00846 -0.00958 0.01722 D10 -3.10862 -0.00027 -0.00658 -0.01786 -0.02448 -3.13310 D11 -3.11695 -0.00027 -0.00137 -0.00979 -0.01117 -3.12812 D12 0.03082 -0.00026 -0.00687 -0.01919 -0.02607 0.00475 D13 -0.04304 0.00037 0.00296 0.01322 0.01623 -0.02681 D14 3.09449 0.00077 0.00851 0.02421 0.03275 3.12724 D15 3.09203 0.00035 0.00874 0.02310 0.03202 3.12405 D16 -0.05362 0.00075 0.01430 0.03409 0.04854 -0.00508 D17 0.70260 0.00093 -0.01117 0.00908 -0.00192 0.70068 D18 2.84959 0.00005 -0.01645 0.00008 -0.01628 2.83332 D19 -1.31528 -0.00037 -0.01768 -0.00360 -0.02131 -1.33658 D20 -2.43257 0.00095 -0.01686 -0.00066 -0.01747 -2.45004 D21 -0.28558 0.00007 -0.02213 -0.00966 -0.03183 -0.31740 D22 1.83274 -0.00035 -0.02337 -0.01334 -0.03686 1.79588 D23 0.02902 -0.00019 -0.00258 -0.00821 -0.01085 0.01817 D24 -3.11426 -0.00004 -0.00051 -0.00646 -0.00700 -3.12125 D25 -3.10879 -0.00057 -0.00770 -0.01845 -0.02624 -3.13502 D26 0.03112 -0.00042 -0.00564 -0.01670 -0.02238 0.00873 D27 -2.21944 -0.00011 -0.02356 -0.01021 -0.03358 -2.25302 D28 -0.20499 -0.00034 -0.02240 -0.01003 -0.03219 -0.23719 D29 1.94657 -0.00087 -0.02715 -0.01798 -0.04512 1.90146 D30 0.91819 0.00028 -0.01815 0.00051 -0.01748 0.90070 D31 2.93263 0.00006 -0.01699 0.00070 -0.01610 2.91654 D32 -1.19898 -0.00047 -0.02173 -0.00726 -0.02902 -1.22800 D33 0.00216 -0.00006 0.00032 -0.00172 -0.00143 0.00073 D34 3.14110 0.00011 0.00207 0.00140 0.00347 -3.13862 D35 -3.13774 -0.00021 -0.00175 -0.00348 -0.00528 3.14016 D36 0.00120 -0.00005 0.00000 -0.00036 -0.00039 0.00081 D37 -1.30547 0.00148 0.06262 -0.00573 0.05679 -1.24868 D38 0.72469 -0.00058 0.03179 -0.02434 0.00713 0.73182 D39 0.84959 0.00144 0.06393 -0.00570 0.05831 0.90790 D40 2.87975 -0.00061 0.03309 -0.02432 0.00865 2.88840 D41 2.83620 0.00153 0.06550 -0.00302 0.06257 2.89877 D42 -1.41682 -0.00053 0.03466 -0.02164 0.01291 -1.40391 D43 0.86318 -0.00047 0.04413 -0.03794 0.00621 0.86939 D44 2.96713 -0.00029 0.04482 -0.03489 0.00993 2.97705 D45 -1.31397 0.00014 0.04837 -0.03269 0.01582 -1.29815 D46 -1.05432 0.00017 -0.04710 0.04802 0.00084 -1.05348 D47 0.89027 0.00115 -0.06140 0.05725 -0.00358 0.88669 Item Value Threshold Converged? Maximum Force 0.002573 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.075368 0.001800 NO RMS Displacement 0.023319 0.001200 NO Predicted change in Energy=-3.700344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168745 -0.355832 -0.053618 2 6 0 0.152014 -0.795528 -0.007578 3 6 0 1.220246 0.124249 0.028985 4 6 0 0.937141 1.499436 0.039574 5 6 0 -0.399787 1.933538 -0.019141 6 6 0 -1.447431 1.016651 -0.065942 7 1 0 2.689434 -1.305931 -0.606428 8 1 0 -1.984341 -1.076587 -0.082637 9 1 0 0.363018 -1.863684 -0.003245 10 6 0 2.602852 -0.428404 0.066000 11 6 0 1.994580 2.569237 0.095742 12 1 0 -0.618589 3.001057 -0.030175 13 1 0 -2.477905 1.363288 -0.113986 14 1 0 1.788153 3.305612 0.902445 15 16 0 3.905027 0.765938 -0.393718 16 8 0 3.789230 0.990791 -1.833786 17 8 0 3.293189 2.093018 0.442761 18 1 0 2.072924 3.104989 -0.874044 19 1 0 2.833759 -0.798910 1.084632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392787 0.000000 3 C 2.438151 1.410123 0.000000 4 C 2.808106 2.426006 1.404065 0.000000 5 C 2.415305 2.784316 2.429064 1.406865 0.000000 6 C 1.400545 2.417772 2.814586 2.435241 1.392993 7 H 4.011712 2.656621 2.146550 3.370153 4.514681 8 H 1.088820 2.156071 3.424011 3.896908 3.402307 9 H 2.149989 1.088807 2.165123 3.412041 3.873115 10 C 3.774191 2.479274 1.489427 2.547912 3.821238 11 C 4.311028 3.837625 2.565544 1.505260 2.479981 12 H 3.401753 3.874067 3.414797 2.163337 1.089768 13 H 2.161693 3.404156 3.902817 3.421207 2.157024 14 H 4.802444 4.508263 3.347614 2.175095 2.742077 15 S 5.207417 4.083183 2.792577 3.087735 4.476050 16 O 5.437270 4.444695 3.289451 3.450016 4.661500 17 O 5.113914 4.291094 2.888659 2.462897 3.725166 18 H 4.812359 4.433361 3.229138 2.168526 2.866611 19 H 4.184730 2.895633 2.137764 3.157799 4.374974 6 7 8 9 10 6 C 0.000000 7 H 4.774952 0.000000 8 H 2.161064 4.708623 0.000000 9 H 3.402644 2.467211 2.477079 0.000000 10 C 4.302369 1.108922 4.635146 2.661142 0.000000 11 C 3.779431 3.999099 5.399599 4.724678 3.058877 12 H 2.150843 5.461248 4.300607 4.962861 4.706180 13 H 1.088274 5.836832 2.489493 4.300750 5.390421 14 H 4.079965 4.935112 5.865643 5.438098 3.912320 15 S 5.368342 2.411545 6.178699 4.428680 1.825774 16 O 5.527076 2.826816 6.377673 4.820565 2.651565 17 O 4.887824 3.608070 6.178573 4.943715 2.641227 18 H 4.172180 4.461829 5.879907 5.326329 3.694506 19 H 4.790476 1.771322 4.965250 2.902030 1.108243 11 12 13 14 15 11 C 0.000000 12 H 2.651598 0.000000 13 H 4.636962 2.479187 0.000000 14 H 1.111589 2.599026 4.796353 0.000000 15 S 2.672315 5.058756 6.416922 3.551216 0.000000 16 O 3.071700 5.169435 6.509489 4.104835 1.462110 17 O 1.426041 4.043539 5.843629 1.986663 1.683800 18 H 1.110699 2.822616 4.931659 1.810320 3.009730 19 H 3.609229 5.253689 5.858801 4.239526 2.404554 16 17 18 19 16 O 0.000000 17 O 2.577524 0.000000 18 H 2.887325 2.060851 0.000000 19 H 3.554310 2.997719 4.433475 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 2.971911 -0.856212 0.109241 2 6 0 1.732202 -1.441919 -0.135554 3 6 0 0.564941 -0.655677 -0.223718 4 6 0 0.667720 0.737415 -0.081841 5 6 0 1.922680 1.318236 0.176987 6 6 0 3.068145 0.531394 0.273002 7 1 0 -0.768786 -2.305683 0.102359 8 1 0 3.865380 -1.474901 0.176061 9 1 0 1.662526 -2.521676 -0.257084 10 6 0 -0.722144 -1.361184 -0.476826 11 6 0 -0.506083 1.675111 -0.175228 12 1 0 1.999380 2.397613 0.306042 13 1 0 4.033577 0.990693 0.476287 14 1 0 -0.308257 2.507752 -0.884596 15 16 0 -2.210345 -0.380996 -0.079405 16 8 0 -2.284802 -0.289374 1.377930 17 8 0 -1.685905 1.086072 -0.718042 18 1 0 -0.759846 2.098054 0.819948 19 1 0 -0.789031 -1.652490 -1.544004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1671637 0.7312198 0.6107297 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 342.9203308900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003892 -0.001137 -0.000699 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779073841137E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9977 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 0.000046365 0.000121771 0.000083420 2 6 0.000049866 0.000104592 -0.000194685 3 6 -0.000826065 0.000080536 -0.000355552 4 6 0.000141423 0.000089165 0.000190478 5 6 0.000088006 0.000088929 0.000080339 6 6 0.000061620 -0.000145513 -0.000143434 7 1 -0.000206178 -0.000309001 -0.000071094 8 1 0.000083692 -0.000056353 -0.000070350 9 1 -0.000047033 -0.000035677 -0.000130804 10 6 0.001509397 -0.000224259 -0.000063954 11 6 -0.000725674 -0.000223706 -0.000248125 12 1 -0.000108838 0.000039723 0.000135683 13 1 0.000066314 0.000088331 0.000121625 14 1 0.000344925 -0.000094381 0.000107090 15 16 -0.001724377 -0.000895325 0.001678743 16 8 0.000320240 0.000485082 -0.002072794 17 8 0.000990540 0.000994038 0.001029176 18 1 -0.000118703 -0.000312507 -0.000534875 19 1 0.000054479 0.000204556 0.000459114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072794 RMS 0.000581585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002090784 RMS 0.000327886 Search for a local minimum. Step number 8 out of a maximum of 111 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 6 7 8 DE= -3.96D-04 DEPred=-3.70D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 3.7093D+00 5.3427D-01 Trust test= 1.07D+00 RLast= 1.78D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00309 0.00880 0.01412 0.01475 0.01638 Eigenvalues --- 0.02027 0.02039 0.02083 0.02129 0.02134 Eigenvalues --- 0.02171 0.04310 0.05492 0.06072 0.06628 Eigenvalues --- 0.07254 0.10530 0.11462 0.12187 0.12313 Eigenvalues --- 0.15670 0.16000 0.16001 0.16003 0.16047 Eigenvalues --- 0.21159 0.21915 0.22014 0.22645 0.23569 Eigenvalues --- 0.24278 0.24719 0.32327 0.32656 0.32687 Eigenvalues --- 0.32896 0.33145 0.34823 0.34875 0.34960 Eigenvalues --- 0.35056 0.35439 0.39893 0.40790 0.41856 Eigenvalues --- 0.43930 0.45632 0.45970 0.46967 0.51875 Eigenvalues --- 1.02384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.27207319D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11697 -0.11697 Iteration 1 RMS(Cart)= 0.01424222 RMS(Int)= 0.00009824 Iteration 2 RMS(Cart)= 0.00011135 RMS(Int)= 0.00003546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63199 -0.00013 0.00031 -0.00018 0.00013 2.63212 R2 2.64665 -0.00005 -0.00031 -0.00033 -0.00062 2.64603 R3 2.05757 -0.00002 0.00001 -0.00009 -0.00009 2.05749 R4 2.66475 -0.00016 -0.00004 -0.00095 -0.00099 2.66375 R5 2.05755 0.00003 0.00002 -0.00001 0.00001 2.05755 R6 2.65330 0.00013 -0.00011 0.00014 0.00000 2.65330 R7 2.81461 0.00067 -0.00053 0.00194 0.00141 2.81602 R8 2.65859 -0.00006 -0.00043 -0.00065 -0.00109 2.65750 R9 2.84453 -0.00014 -0.00005 -0.00057 -0.00064 2.84389 R10 2.63237 -0.00008 0.00031 -0.00012 0.00020 2.63258 R11 2.05936 0.00006 0.00002 0.00010 0.00012 2.05948 R12 2.05654 -0.00004 -0.00003 -0.00012 -0.00015 2.05639 R13 2.09556 0.00027 -0.00107 0.00015 -0.00091 2.09465 R14 3.45021 -0.00055 -0.00044 -0.00399 -0.00442 3.44579 R15 2.09428 0.00036 -0.00046 0.00117 0.00071 2.09498 R16 2.10060 -0.00005 -0.00082 -0.00027 -0.00109 2.09951 R17 2.69483 0.00028 0.00014 0.00092 0.00105 2.69588 R18 2.09892 0.00031 0.00010 0.00082 0.00091 2.09983 R19 2.76299 0.00209 0.00024 0.00207 0.00232 2.76530 R20 3.18192 0.00032 -0.00096 0.00333 0.00239 3.18431 A1 2.09250 0.00004 -0.00009 0.00021 0.00012 2.09261 A2 2.09697 -0.00012 -0.00010 -0.00071 -0.00080 2.09617 A3 2.09371 0.00008 0.00018 0.00050 0.00069 2.09440 A4 2.10983 -0.00004 0.00031 -0.00049 -0.00020 2.10963 A5 2.08703 -0.00004 -0.00030 -0.00011 -0.00039 2.08664 A6 2.08631 0.00008 -0.00002 0.00060 0.00060 2.08691 A7 2.07865 0.00003 -0.00039 0.00047 0.00008 2.07872 A8 2.05086 0.00008 -0.00044 0.00161 0.00124 2.05210 A9 2.15364 -0.00012 0.00084 -0.00210 -0.00137 2.15227 A10 2.08691 -0.00001 0.00026 0.00019 0.00045 2.08737 A11 2.15883 0.00020 -0.00020 -0.00051 -0.00084 2.15799 A12 2.03738 -0.00019 -0.00006 0.00025 0.00026 2.03764 A13 2.10947 -0.00008 0.00019 -0.00053 -0.00037 2.10910 A14 2.08688 0.00013 0.00002 0.00082 0.00086 2.08774 A15 2.08683 -0.00006 -0.00021 -0.00029 -0.00049 2.08634 A16 2.08872 0.00006 -0.00022 0.00032 0.00009 2.08881 A17 2.09548 0.00008 0.00027 0.00053 0.00080 2.09628 A18 2.09898 -0.00014 -0.00004 -0.00084 -0.00089 2.09809 A19 1.92947 -0.00010 0.00170 0.00139 0.00311 1.93258 A20 1.99663 -0.00050 -0.00103 -0.00525 -0.00640 1.99024 A21 1.91803 0.00016 -0.00008 -0.00134 -0.00141 1.91662 A22 1.88524 0.00035 -0.00171 0.00375 0.00210 1.88734 A23 1.85097 0.00005 0.00109 0.00243 0.00350 1.85447 A24 1.87709 0.00008 0.00015 -0.00039 -0.00025 1.87684 A25 1.94704 0.00029 0.00052 0.00369 0.00426 1.95130 A26 1.99486 0.00032 -0.00052 -0.00190 -0.00255 1.99230 A27 1.93883 -0.00055 -0.00012 -0.00412 -0.00424 1.93460 A28 1.78619 -0.00057 0.00011 -0.00265 -0.00250 1.78369 A29 1.90415 0.00029 0.00084 0.00324 0.00407 1.90822 A30 1.88527 0.00024 -0.00077 0.00218 0.00144 1.88672 A31 1.86723 0.00050 0.00081 0.00555 0.00636 1.87359 A32 1.70250 0.00080 0.00057 -0.00272 -0.00229 1.70022 A33 1.91698 -0.00001 -0.00579 0.00022 -0.00552 1.91146 A34 2.06372 -0.00097 0.00022 -0.01383 -0.01369 2.05003 D1 0.00159 0.00001 -0.00032 -0.00044 -0.00076 0.00083 D2 -3.13626 0.00003 -0.00014 -0.00052 -0.00065 -3.13691 D3 3.14041 0.00000 -0.00043 0.00003 -0.00039 3.14002 D4 0.00257 0.00002 -0.00024 -0.00004 -0.00028 0.00228 D5 -0.01062 0.00006 0.00097 0.00364 0.00461 -0.00602 D6 3.12874 0.00007 0.00040 0.00365 0.00404 3.13278 D7 3.13374 0.00007 0.00107 0.00316 0.00424 3.13798 D8 -0.01009 0.00008 0.00050 0.00318 0.00368 -0.00641 D9 0.01722 -0.00009 -0.00112 -0.00506 -0.00619 0.01103 D10 -3.13310 -0.00004 -0.00286 -0.00832 -0.01118 3.13891 D11 -3.12812 -0.00012 -0.00131 -0.00499 -0.00630 -3.13442 D12 0.00475 -0.00006 -0.00305 -0.00825 -0.01129 -0.00654 D13 -0.02681 0.00011 0.00190 0.00732 0.00923 -0.01758 D14 3.12724 0.00019 0.00383 0.01443 0.01828 -3.13767 D15 3.12405 0.00005 0.00374 0.01076 0.01451 3.13856 D16 -0.00508 0.00013 0.00568 0.01787 0.02356 0.01847 D17 0.70068 -0.00012 -0.00022 -0.01735 -0.01755 0.68313 D18 2.83332 -0.00010 -0.00190 -0.01517 -0.01705 2.81627 D19 -1.33658 -0.00022 -0.00249 -0.02034 -0.02283 -1.35942 D20 -2.45004 -0.00006 -0.00204 -0.02075 -0.02276 -2.47280 D21 -0.31740 -0.00004 -0.00372 -0.01856 -0.02226 -0.33966 D22 1.79588 -0.00016 -0.00431 -0.02373 -0.02804 1.76784 D23 0.01817 -0.00005 -0.00127 -0.00424 -0.00551 0.01266 D24 -3.12125 -0.00009 -0.00082 -0.00439 -0.00520 -3.12646 D25 -3.13502 -0.00012 -0.00307 -0.01087 -0.01396 3.13420 D26 0.00873 -0.00016 -0.00262 -0.01101 -0.01365 -0.00492 D27 -2.25302 -0.00007 -0.00393 -0.01844 -0.02236 -2.27539 D28 -0.23719 -0.00039 -0.00377 -0.02053 -0.02430 -0.26149 D29 1.90146 -0.00025 -0.00528 -0.02227 -0.02757 1.87388 D30 0.90070 0.00000 -0.00205 -0.01152 -0.01355 0.88715 D31 2.91654 -0.00031 -0.00188 -0.01361 -0.01549 2.90105 D32 -1.22800 -0.00018 -0.00339 -0.01535 -0.01876 -1.24677 D33 0.00073 -0.00003 -0.00017 -0.00130 -0.00147 -0.00074 D34 -3.13862 -0.00005 0.00041 -0.00131 -0.00091 -3.13953 D35 3.14016 0.00001 -0.00062 -0.00115 -0.00178 3.13838 D36 0.00081 -0.00001 -0.00005 -0.00117 -0.00122 -0.00041 D37 -1.24868 -0.00005 0.00664 0.02007 0.02672 -1.22196 D38 0.73182 0.00039 0.00083 0.02079 0.02160 0.75343 D39 0.90790 -0.00026 0.00682 0.02109 0.02792 0.93582 D40 2.88840 0.00018 0.00101 0.02180 0.02281 2.91121 D41 2.89877 0.00001 0.00732 0.02556 0.03291 2.93168 D42 -1.40391 0.00045 0.00151 0.02628 0.02779 -1.37612 D43 0.86939 -0.00014 0.00073 0.02121 0.02187 0.89126 D44 2.97705 0.00001 0.00116 0.02296 0.02408 3.00113 D45 -1.29815 0.00016 0.00185 0.02623 0.02806 -1.27009 D46 -1.05348 -0.00009 0.00010 -0.02176 -0.02164 -1.07511 D47 0.88669 0.00080 -0.00042 -0.01678 -0.01719 0.86950 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.047167 0.001800 NO RMS Displacement 0.014265 0.001200 NO Predicted change in Energy=-4.974342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167779 -0.355375 -0.063232 2 6 0 0.152808 -0.796087 -0.020007 3 6 0 1.220766 0.122694 0.027646 4 6 0 0.938218 1.497929 0.044688 5 6 0 -0.398007 1.933166 -0.007410 6 6 0 -1.446042 1.016913 -0.060608 7 1 0 2.695573 -1.316315 -0.582859 8 1 0 -1.982990 -1.076078 -0.101283 9 1 0 0.362971 -1.864400 -0.026721 10 6 0 2.604090 -0.429337 0.075577 11 6 0 1.997245 2.566200 0.089899 12 1 0 -0.617092 3.000748 -0.008526 13 1 0 -2.476175 1.365091 -0.102587 14 1 0 1.793542 3.315801 0.884225 15 16 0 3.897281 0.765480 -0.398749 16 8 0 3.764271 1.004702 -1.836258 17 8 0 3.292442 2.089188 0.450606 18 1 0 2.080183 3.082477 -0.890563 19 1 0 2.833464 -0.779868 1.102001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392856 0.000000 3 C 2.437613 1.409597 0.000000 4 C 2.807420 2.425606 1.404064 0.000000 5 C 2.415178 2.784310 2.428882 1.406287 0.000000 6 C 1.400218 2.417631 2.814122 2.434575 1.393099 7 H 4.014836 2.655766 2.149075 3.376697 4.523330 8 H 1.088774 2.155605 3.423117 3.896187 3.402430 9 H 2.149811 1.088809 2.165020 3.411930 3.873109 10 C 3.775147 2.480408 1.490175 2.547634 3.821112 11 C 4.310038 3.836535 2.564667 1.504921 2.479402 12 H 3.401442 3.874124 3.415000 2.163396 1.089830 13 H 2.161816 3.404271 3.902292 3.420149 2.156514 14 H 4.810886 4.518547 3.355254 2.177397 2.740361 15 S 5.198434 4.074680 2.785448 3.080450 4.468348 16 O 5.414661 4.425413 3.274370 3.430424 4.640182 17 O 5.112092 4.289941 2.887531 2.461042 3.722034 18 H 4.801308 4.417681 3.215902 2.165542 2.870941 19 H 4.189022 2.906042 2.137674 3.146145 4.362769 6 7 8 9 10 6 C 0.000000 7 H 4.782225 0.000000 8 H 2.161152 4.709414 0.000000 9 H 3.402300 2.459821 2.475994 0.000000 10 C 4.302761 1.108439 4.635823 2.663172 0.000000 11 C 3.778779 4.001773 5.398612 4.723841 3.056420 12 H 2.150691 5.471804 4.300557 4.962914 4.706226 13 H 1.088193 5.845304 2.490489 4.300711 5.390808 14 H 4.083197 4.941912 5.875544 5.450765 3.916243 15 S 5.359912 2.410782 6.169068 4.421088 1.823435 16 O 5.504584 2.846093 6.353801 4.803646 2.656614 17 O 4.885114 3.608567 6.176866 4.943734 2.637697 18 H 4.170089 4.452276 5.867360 5.307225 3.679775 19 H 4.784794 1.773568 4.973315 2.924647 1.108616 11 12 13 14 15 11 C 0.000000 12 H 2.652033 0.000000 13 H 4.635861 2.477986 0.000000 14 H 1.111013 2.589868 4.796828 0.000000 15 S 2.662987 5.052549 6.408446 3.546248 0.000000 16 O 3.044789 5.149868 6.486807 4.077497 1.463336 17 O 1.426599 4.040569 5.840144 1.984768 1.685062 18 H 1.111183 2.839007 4.932618 1.812864 2.985331 19 H 3.594410 5.237620 5.851850 4.231237 2.402511 16 17 18 19 16 O 0.000000 17 O 2.574584 0.000000 18 H 2.836837 2.062748 0.000000 19 H 3.561525 2.977660 4.410834 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 2.968536 -0.853042 0.115679 2 6 0 1.729633 -1.441567 -0.126821 3 6 0 0.562754 -0.656818 -0.224417 4 6 0 0.663593 0.736858 -0.086957 5 6 0 1.917639 1.320939 0.165749 6 6 0 3.063947 0.535744 0.266613 7 1 0 -0.769949 -2.316216 0.073616 8 1 0 3.861599 -1.471364 0.190148 9 1 0 1.661208 -2.522427 -0.238912 10 6 0 -0.722920 -1.362294 -0.488931 11 6 0 -0.514262 1.670063 -0.168028 12 1 0 1.994086 2.401346 0.286609 13 1 0 4.028877 0.998328 0.464326 14 1 0 -0.323751 2.515536 -0.863177 15 16 0 -2.205306 -0.384935 -0.073941 16 8 0 -2.264008 -0.279079 1.384380 17 8 0 -1.688396 1.081028 -0.724473 18 1 0 -0.771477 2.070272 0.836163 19 1 0 -0.789981 -1.631419 -1.562292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1661376 0.7339493 0.6132156 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 343.1269034037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000823 -0.000661 -0.000592 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779689067804E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9977 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 -0.000102324 0.000013020 0.000055539 2 6 0.000093388 -0.000092325 -0.000133902 3 6 -0.000613983 -0.000504299 -0.000070075 4 6 0.000084009 0.000199361 0.000030219 5 6 -0.000183571 0.000204908 0.000039329 6 6 -0.000076725 -0.000075779 -0.000118729 7 1 -0.000276765 -0.000430235 0.000053974 8 1 0.000006753 -0.000030959 -0.000053327 9 1 -0.000008750 -0.000040522 -0.000062231 10 6 0.000630083 0.000204656 -0.000380578 11 6 -0.000359789 0.000088607 0.000239644 12 1 -0.000052609 0.000025515 0.000099776 13 1 -0.000016083 0.000030611 0.000094953 14 1 -0.000002873 0.000116035 0.000030855 15 16 0.000241193 -0.000794166 0.000864639 16 8 0.000106779 0.000135848 -0.001214007 17 8 0.000599084 0.000957534 0.000533449 18 1 -0.000079220 -0.000039724 -0.000287124 19 1 0.000011400 0.000031913 0.000277595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214007 RMS 0.000340157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001205084 RMS 0.000221826 Search for a local minimum. Step number 9 out of a maximum of 111 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 7 8 9 DE= -6.15D-05 DEPred=-4.97D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 3.7093D+00 3.6708D-01 Trust test= 1.24D+00 RLast= 1.22D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00336 0.00860 0.01043 0.01477 0.01618 Eigenvalues --- 0.02028 0.02037 0.02083 0.02128 0.02134 Eigenvalues --- 0.02171 0.04345 0.05546 0.06306 0.06700 Eigenvalues --- 0.07263 0.10554 0.11448 0.12044 0.12196 Eigenvalues --- 0.15430 0.15995 0.16000 0.16004 0.16013 Eigenvalues --- 0.21392 0.21919 0.22002 0.22633 0.23612 Eigenvalues --- 0.24485 0.24723 0.32311 0.32535 0.32736 Eigenvalues --- 0.32866 0.33123 0.34828 0.34875 0.34961 Eigenvalues --- 0.35060 0.35381 0.39919 0.40790 0.41884 Eigenvalues --- 0.43988 0.45624 0.45991 0.46963 0.54721 Eigenvalues --- 0.99477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-9.91280668D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25270 -0.21170 -0.04100 Iteration 1 RMS(Cart)= 0.01084404 RMS(Int)= 0.00004486 Iteration 2 RMS(Cart)= 0.00005630 RMS(Int)= 0.00002044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 0.00013 0.00014 0.00025 0.00039 2.63251 R2 2.64603 0.00011 -0.00026 -0.00001 -0.00026 2.64577 R3 2.05749 0.00002 -0.00002 0.00006 0.00004 2.05753 R4 2.66375 0.00005 -0.00026 -0.00007 -0.00035 2.66341 R5 2.05755 0.00004 0.00001 0.00010 0.00011 2.05766 R6 2.65330 0.00051 -0.00004 0.00028 0.00021 2.65351 R7 2.81602 0.00053 0.00017 0.00079 0.00095 2.81698 R8 2.65750 0.00032 -0.00043 0.00059 0.00015 2.65765 R9 2.84389 0.00038 -0.00018 0.00038 0.00019 2.84407 R10 2.63258 0.00016 0.00016 0.00029 0.00046 2.63304 R11 2.05948 0.00004 0.00004 0.00009 0.00013 2.05961 R12 2.05639 0.00002 -0.00005 0.00006 0.00001 2.05640 R13 2.09465 0.00029 -0.00060 0.00043 -0.00017 2.09448 R14 3.44579 0.00028 -0.00127 0.00026 -0.00100 3.44479 R15 2.09498 0.00025 0.00002 0.00071 0.00072 2.09570 R16 2.09951 0.00010 -0.00056 0.00013 -0.00043 2.09908 R17 2.69588 0.00067 0.00032 0.00185 0.00218 2.69806 R18 2.09983 0.00023 0.00026 0.00087 0.00114 2.10097 R19 2.76530 0.00121 0.00067 0.00151 0.00218 2.76748 R20 3.18431 0.00094 0.00027 0.00100 0.00128 3.18558 A1 2.09261 0.00006 0.00000 0.00000 0.00000 2.09261 A2 2.09617 -0.00006 -0.00024 -0.00017 -0.00041 2.09576 A3 2.09440 0.00000 0.00024 0.00018 0.00042 2.09482 A4 2.10963 -0.00003 0.00006 -0.00009 -0.00006 2.10957 A5 2.08664 0.00000 -0.00020 -0.00003 -0.00022 2.08641 A6 2.08691 0.00003 0.00014 0.00013 0.00028 2.08719 A7 2.07872 0.00007 -0.00012 0.00042 0.00030 2.07902 A8 2.05210 0.00009 0.00016 0.00017 0.00039 2.05249 A9 2.15227 -0.00016 -0.00005 -0.00061 -0.00075 2.15153 A10 2.08737 -0.00013 0.00020 -0.00036 -0.00016 2.08721 A11 2.15799 0.00009 -0.00028 0.00088 0.00051 2.15850 A12 2.03764 0.00004 0.00004 -0.00058 -0.00048 2.03716 A13 2.10910 -0.00004 -0.00003 -0.00001 -0.00006 2.10904 A14 2.08774 0.00006 0.00022 0.00030 0.00054 2.08827 A15 2.08634 -0.00002 -0.00020 -0.00029 -0.00048 2.08586 A16 2.08881 0.00008 -0.00006 0.00014 0.00008 2.08889 A17 2.09628 -0.00001 0.00029 0.00014 0.00043 2.09671 A18 2.09809 -0.00006 -0.00024 -0.00027 -0.00051 2.09758 A19 1.93258 -0.00022 0.00138 -0.00071 0.00069 1.93326 A20 1.99024 0.00018 -0.00198 0.00198 -0.00006 1.99017 A21 1.91662 -0.00015 -0.00038 -0.00203 -0.00241 1.91422 A22 1.88734 0.00023 -0.00007 0.00237 0.00233 1.88967 A23 1.85447 -0.00001 0.00127 -0.00028 0.00098 1.85545 A24 1.87684 -0.00004 -0.00001 -0.00146 -0.00147 1.87538 A25 1.95130 0.00012 0.00126 0.00072 0.00200 1.95330 A26 1.99230 0.00014 -0.00083 0.00298 0.00208 1.99438 A27 1.93460 -0.00029 -0.00111 -0.00321 -0.00432 1.93028 A28 1.78369 -0.00011 -0.00059 0.00034 -0.00023 1.78346 A29 1.90822 0.00006 0.00132 0.00074 0.00206 1.91028 A30 1.88672 0.00011 0.00009 -0.00134 -0.00123 1.88549 A31 1.87359 0.00001 0.00189 0.00023 0.00213 1.87572 A32 1.70022 0.00010 -0.00038 0.00397 0.00355 1.70376 A33 1.91146 0.00009 -0.00342 0.00019 -0.00322 1.90823 A34 2.05003 -0.00019 -0.00338 0.00357 0.00015 2.05018 D1 0.00083 -0.00001 -0.00031 -0.00071 -0.00101 -0.00018 D2 -3.13691 0.00000 -0.00021 -0.00100 -0.00122 -3.13812 D3 3.14002 -0.00001 -0.00025 -0.00024 -0.00049 3.13953 D4 0.00228 0.00000 -0.00016 -0.00054 -0.00069 0.00159 D5 -0.00602 0.00003 0.00150 0.00328 0.00479 -0.00123 D6 3.13278 0.00006 0.00116 0.00374 0.00490 3.13768 D7 3.13798 0.00003 0.00145 0.00282 0.00427 -3.14094 D8 -0.00641 0.00006 0.00111 0.00328 0.00438 -0.00203 D9 0.01103 -0.00004 -0.00196 -0.00442 -0.00638 0.00464 D10 3.13891 -0.00005 -0.00383 -0.00694 -0.01077 3.12813 D11 -3.13442 -0.00005 -0.00205 -0.00413 -0.00618 -3.14060 D12 -0.00654 -0.00006 -0.00392 -0.00665 -0.01057 -0.01711 D13 -0.01758 0.00006 0.00300 0.00693 0.00993 -0.00765 D14 -3.13767 0.00006 0.00596 0.01005 0.01602 -3.12165 D15 3.13856 0.00007 0.00498 0.00960 0.01458 -3.13005 D16 0.01847 0.00007 0.00794 0.01271 0.02066 0.03913 D17 0.68313 -0.00030 -0.00451 -0.00776 -0.01226 0.67087 D18 2.81627 -0.00003 -0.00498 -0.00375 -0.00871 2.80755 D19 -1.35942 -0.00007 -0.00664 -0.00576 -0.01241 -1.37182 D20 -2.47280 -0.00031 -0.00647 -0.01039 -0.01684 -2.48964 D21 -0.33966 -0.00004 -0.00693 -0.00637 -0.01329 -0.35296 D22 1.76784 -0.00007 -0.00860 -0.00838 -0.01699 1.75085 D23 0.01266 -0.00004 -0.00184 -0.00446 -0.00629 0.00637 D24 -3.12646 -0.00008 -0.00160 -0.00474 -0.00635 -3.13280 D25 3.13420 -0.00004 -0.00460 -0.00734 -0.01195 3.12225 D26 -0.00492 -0.00008 -0.00437 -0.00763 -0.01200 -0.01692 D27 -2.27539 -0.00013 -0.00703 -0.00754 -0.01456 -2.28995 D28 -0.26149 -0.00010 -0.00746 -0.00465 -0.01211 -0.27360 D29 1.87388 -0.00008 -0.00882 -0.00671 -0.01553 1.85835 D30 0.88715 -0.00012 -0.00414 -0.00451 -0.00864 0.87851 D31 2.90105 -0.00010 -0.00457 -0.00162 -0.00619 2.89486 D32 -1.24677 -0.00007 -0.00593 -0.00368 -0.00962 -1.25638 D33 -0.00074 -0.00001 -0.00043 -0.00071 -0.00114 -0.00188 D34 -3.13953 -0.00004 -0.00009 -0.00116 -0.00125 -3.14078 D35 3.13838 0.00003 -0.00067 -0.00042 -0.00109 3.13729 D36 -0.00041 0.00000 -0.00032 -0.00088 -0.00120 -0.00161 D37 -1.22196 -0.00015 0.00908 -0.00674 0.00233 -1.21963 D38 0.75343 0.00000 0.00575 -0.00489 0.00084 0.75427 D39 0.93582 -0.00013 0.00945 -0.00451 0.00494 0.94076 D40 2.91121 0.00001 0.00612 -0.00266 0.00345 2.91466 D41 2.93168 -0.00005 0.01088 -0.00439 0.00650 2.93817 D42 -1.37612 0.00010 0.00755 -0.00255 0.00500 -1.37112 D43 0.89126 -0.00020 0.00578 -0.00970 -0.00395 0.88731 D44 3.00113 -0.00006 0.00649 -0.00706 -0.00059 3.00055 D45 -1.27009 0.00000 0.00774 -0.00659 0.00114 -1.26895 D46 -1.07511 0.00027 -0.00543 0.01405 0.00862 -1.06650 D47 0.86950 0.00036 -0.00449 0.01607 0.01158 0.88108 Item Value Threshold Converged? Maximum Force 0.001205 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.042713 0.001800 NO RMS Displacement 0.010843 0.001200 NO Predicted change in Energy=-2.237980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167997 -0.355266 -0.070771 2 6 0 0.152962 -0.795913 -0.031782 3 6 0 1.220347 0.122724 0.025164 4 6 0 0.937782 1.497986 0.048092 5 6 0 -0.398881 1.933090 0.004649 6 6 0 -1.446833 1.016657 -0.053255 7 1 0 2.697941 -1.322201 -0.567415 8 1 0 -1.982610 -1.076226 -0.116573 9 1 0 0.363328 -1.864127 -0.048955 10 6 0 2.604014 -0.428964 0.082002 11 6 0 1.996619 2.566961 0.083286 12 1 0 -0.619013 3.000486 0.014077 13 1 0 -2.477152 1.365179 -0.087253 14 1 0 1.795433 3.324027 0.870824 15 16 0 3.898441 0.762785 -0.394630 16 8 0 3.771244 0.997578 -1.834566 17 8 0 3.295116 2.095154 0.443527 18 1 0 2.075622 3.071864 -0.904083 19 1 0 2.828408 -0.768867 1.113501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393062 0.000000 3 C 2.437594 1.409414 0.000000 4 C 2.807663 2.425756 1.404177 0.000000 5 C 2.415326 2.784478 2.428939 1.406368 0.000000 6 C 1.400082 2.417688 2.814092 2.434818 1.393343 7 H 4.015855 2.653451 2.149940 3.380897 4.529292 8 H 1.088796 2.155559 3.422938 3.896456 3.402775 9 H 2.149905 1.088866 2.165076 3.412216 3.873331 10 C 3.775823 2.480979 1.490680 2.547668 3.821343 11 C 4.310212 3.836826 2.565203 1.505019 2.479192 12 H 3.401419 3.874364 3.415389 2.163857 1.089899 13 H 2.161964 3.404540 3.902285 3.420195 2.156427 14 H 4.817231 4.526181 3.360685 2.178734 2.738609 15 S 5.198434 4.073059 2.785335 3.082535 4.471690 16 O 5.416388 4.422512 3.275827 3.438505 4.652724 17 O 5.117464 4.296198 2.893125 2.463738 3.723506 18 H 4.791731 4.406498 3.208180 2.162963 2.871544 19 H 4.188653 2.910397 2.136650 3.138181 4.352645 6 7 8 9 10 6 C 0.000000 7 H 4.786833 0.000000 8 H 2.161302 4.708643 0.000000 9 H 3.402296 2.452122 2.475638 0.000000 10 C 4.303194 1.108349 4.636325 2.664117 0.000000 11 C 3.778815 4.005102 5.398797 4.724369 3.056877 12 H 2.150673 5.479593 4.300703 4.963207 4.706766 13 H 1.088200 5.850996 2.491162 4.300954 5.391275 14 H 4.085360 4.946766 5.883094 5.460207 3.919310 15 S 5.362177 2.412099 6.168147 4.417826 1.822905 16 O 5.513779 2.852898 6.352874 4.794962 2.659075 17 O 4.888357 3.613439 6.182698 4.951144 2.641873 18 H 4.165990 4.450666 5.856284 5.294072 3.675235 19 H 4.777771 1.774452 4.975284 2.937264 1.108998 11 12 13 14 15 11 C 0.000000 12 H 2.652219 0.000000 13 H 4.635514 2.477333 0.000000 14 H 1.110784 2.582295 4.796872 0.000000 15 S 2.664654 5.057839 6.411360 3.547390 0.000000 16 O 3.048018 5.167541 6.498514 4.078643 1.464487 17 O 1.427750 4.040354 5.842403 1.985387 1.685738 18 H 1.111785 2.847660 4.930287 1.814494 2.985641 19 H 3.589006 5.225080 5.843366 4.228204 2.401122 16 17 18 19 16 O 0.000000 17 O 2.573146 0.000000 18 H 2.836123 2.063294 0.000000 19 H 3.563758 2.978137 4.403242 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 2.967917 -0.855860 0.120509 2 6 0 1.727653 -1.443110 -0.119293 3 6 0 0.562986 -0.656253 -0.223484 4 6 0 0.665628 0.737579 -0.087804 5 6 0 1.921596 1.320747 0.157822 6 6 0 3.066721 0.533669 0.260782 7 1 0 -0.770981 -2.319746 0.051409 8 1 0 3.859092 -1.476243 0.200553 9 1 0 1.656976 -2.524605 -0.224194 10 6 0 -0.722707 -1.358701 -0.498592 11 6 0 -0.512504 1.671626 -0.155919 12 1 0 2.001149 2.401779 0.271501 13 1 0 4.033079 0.996101 0.451802 14 1 0 -0.325662 2.525331 -0.841572 15 16 0 -2.205299 -0.384789 -0.078592 16 8 0 -2.269031 -0.288446 1.381332 17 8 0 -1.691204 1.089851 -0.713302 18 1 0 -0.764598 2.057627 0.855772 19 1 0 -0.786120 -1.613033 -1.576169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1658974 0.7334888 0.6123301 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 343.0505719116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001634 0.000077 0.000251 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779946543500E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9977 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 -0.000006680 -0.000036971 0.000037506 2 6 0.000008949 -0.000074913 -0.000070448 3 6 -0.000321907 -0.000535794 0.000031250 4 6 0.000071762 0.000243029 0.000041187 5 6 -0.000167230 0.000060768 -0.000011270 6 6 0.000036003 0.000037594 -0.000055193 7 1 -0.000162597 -0.000319232 0.000061542 8 1 -0.000007103 0.000000323 -0.000030022 9 1 -0.000005069 -0.000010864 -0.000009455 10 6 0.000146203 0.000563939 -0.000322061 11 6 0.000287353 -0.000194642 0.000086522 12 1 0.000003719 -0.000015643 0.000042078 13 1 -0.000023959 -0.000005000 0.000046114 14 1 0.000007859 0.000080741 -0.000020475 15 16 0.000389959 -0.000137649 -0.000203684 16 8 0.000049129 -0.000242809 -0.000201856 17 8 -0.000318998 0.000583121 0.000432678 18 1 -0.000005900 0.000072747 -0.000004801 19 1 0.000018507 -0.000068745 0.000150387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583121 RMS 0.000196522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644059 RMS 0.000117015 Search for a local minimum. Step number 10 out of a maximum of 111 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 7 8 9 10 DE= -2.57D-05 DEPred=-2.24D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 3.7093D+00 1.9267D-01 Trust test= 1.15D+00 RLast= 6.42D-02 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00301 0.00868 0.00980 0.01481 0.01615 Eigenvalues --- 0.02028 0.02037 0.02082 0.02128 0.02134 Eigenvalues --- 0.02171 0.04294 0.05605 0.06215 0.06760 Eigenvalues --- 0.07286 0.10394 0.11488 0.12166 0.12307 Eigenvalues --- 0.15679 0.16000 0.16002 0.16004 0.16046 Eigenvalues --- 0.21100 0.22000 0.22411 0.22698 0.23896 Eigenvalues --- 0.24675 0.24802 0.32292 0.32501 0.32735 Eigenvalues --- 0.32829 0.33234 0.34802 0.34873 0.34961 Eigenvalues --- 0.35060 0.35141 0.40167 0.40851 0.42222 Eigenvalues --- 0.43969 0.45637 0.45974 0.46990 0.51908 Eigenvalues --- 0.99554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.14311870D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36538 -0.34052 -0.12138 0.09651 Iteration 1 RMS(Cart)= 0.00450473 RMS(Int)= 0.00001331 Iteration 2 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000998 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00002 -0.00011 0.00018 0.00008 2.63258 R2 2.64577 0.00009 0.00015 0.00000 0.00014 2.64591 R3 2.05753 0.00001 0.00001 0.00002 0.00003 2.05756 R4 2.66341 0.00003 -0.00012 -0.00001 -0.00013 2.66327 R5 2.05766 0.00001 0.00002 0.00001 0.00003 2.05769 R6 2.65351 0.00030 0.00017 0.00034 0.00053 2.65404 R7 2.81698 0.00011 0.00082 -0.00044 0.00038 2.81736 R8 2.65765 0.00015 0.00038 -0.00010 0.00029 2.65794 R9 2.84407 0.00021 0.00010 0.00022 0.00032 2.84440 R10 2.63304 0.00003 -0.00008 0.00014 0.00006 2.63310 R11 2.05961 -0.00002 0.00003 -0.00010 -0.00006 2.05955 R12 2.05640 0.00002 0.00002 0.00005 0.00008 2.05648 R13 2.09448 0.00021 0.00079 -0.00015 0.00064 2.09512 R14 3.44479 0.00019 -0.00011 -0.00008 -0.00020 3.44460 R15 2.09570 0.00016 0.00066 0.00016 0.00082 2.09652 R16 2.09908 0.00004 0.00049 -0.00042 0.00007 2.09915 R17 2.69806 -0.00013 0.00071 -0.00102 -0.00032 2.69774 R18 2.10097 0.00004 0.00036 -0.00006 0.00030 2.10127 R19 2.76748 0.00016 0.00065 -0.00008 0.00058 2.76806 R20 3.18558 0.00064 0.00132 0.00089 0.00219 3.18777 A1 2.09261 0.00003 0.00007 0.00001 0.00008 2.09269 A2 2.09576 -0.00001 -0.00009 0.00006 -0.00003 2.09573 A3 2.09482 -0.00002 0.00002 -0.00007 -0.00005 2.09477 A4 2.10957 -0.00006 -0.00029 -0.00021 -0.00049 2.10909 A5 2.08641 0.00002 0.00015 0.00004 0.00019 2.08660 A6 2.08719 0.00004 0.00013 0.00017 0.00030 2.08750 A7 2.07902 0.00009 0.00043 0.00027 0.00070 2.07972 A8 2.05249 0.00014 0.00054 0.00053 0.00105 2.05354 A9 2.15153 -0.00024 -0.00100 -0.00082 -0.00178 2.14975 A10 2.08721 -0.00011 -0.00026 -0.00019 -0.00045 2.08676 A11 2.15850 0.00004 0.00033 -0.00025 0.00012 2.15862 A12 2.03716 0.00008 -0.00011 0.00042 0.00029 2.03745 A13 2.10904 -0.00002 -0.00018 0.00000 -0.00017 2.10887 A14 2.08827 0.00001 0.00020 -0.00009 0.00011 2.08838 A15 2.08586 0.00001 -0.00001 0.00009 0.00007 2.08593 A16 2.08889 0.00007 0.00022 0.00013 0.00035 2.08924 A17 2.09671 -0.00005 -0.00004 -0.00016 -0.00020 2.09651 A18 2.09758 -0.00002 -0.00017 0.00003 -0.00014 2.09744 A19 1.93326 -0.00016 -0.00108 0.00024 -0.00085 1.93242 A20 1.99017 0.00028 0.00067 0.00061 0.00130 1.99148 A21 1.91422 -0.00014 -0.00085 -0.00057 -0.00141 1.91280 A22 1.88967 0.00008 0.00231 0.00072 0.00301 1.89269 A23 1.85545 -0.00004 -0.00045 -0.00077 -0.00121 1.85424 A24 1.87538 -0.00003 -0.00066 -0.00034 -0.00100 1.87438 A25 1.95330 0.00002 0.00041 0.00029 0.00069 1.95400 A26 1.99438 0.00012 0.00113 -0.00003 0.00111 1.99549 A27 1.93028 -0.00002 -0.00158 0.00069 -0.00089 1.92939 A28 1.78346 -0.00007 -0.00024 -0.00016 -0.00042 1.78304 A29 1.91028 -0.00005 0.00016 -0.00062 -0.00045 1.90983 A30 1.88549 -0.00001 0.00022 -0.00028 -0.00005 1.88544 A31 1.87572 -0.00019 0.00027 -0.00085 -0.00058 1.87514 A32 1.70376 -0.00015 0.00077 -0.00142 -0.00066 1.70310 A33 1.90823 0.00027 0.00346 0.00028 0.00373 1.91196 A34 2.05018 -0.00002 -0.00047 0.00008 -0.00037 2.04981 D1 -0.00018 -0.00001 -0.00012 -0.00021 -0.00033 -0.00052 D2 -3.13812 0.00000 -0.00035 -0.00036 -0.00071 -3.13883 D3 3.13953 -0.00001 0.00016 -0.00049 -0.00033 3.13920 D4 0.00159 0.00000 -0.00006 -0.00064 -0.00070 0.00089 D5 -0.00123 0.00000 0.00107 0.00073 0.00179 0.00056 D6 3.13768 0.00003 0.00156 0.00084 0.00241 3.14009 D7 -3.14094 0.00001 0.00078 0.00101 0.00179 -3.13915 D8 -0.00203 0.00003 0.00128 0.00113 0.00241 0.00038 D9 0.00464 0.00001 -0.00156 -0.00094 -0.00250 0.00215 D10 3.12813 -0.00001 -0.00185 -0.00197 -0.00382 3.12432 D11 -3.14060 0.00000 -0.00134 -0.00079 -0.00213 3.14045 D12 -0.01711 -0.00002 -0.00163 -0.00182 -0.00345 -0.02056 D13 -0.00765 0.00000 0.00229 0.00157 0.00385 -0.00379 D14 -3.12165 -0.00003 0.00315 0.00237 0.00551 -3.11614 D15 -3.13005 0.00001 0.00260 0.00264 0.00522 -3.12483 D16 0.03913 -0.00002 0.00345 0.00344 0.00687 0.04600 D17 0.67087 -0.00024 -0.00473 -0.00441 -0.00916 0.66171 D18 2.80755 -0.00005 -0.00204 -0.00283 -0.00488 2.80267 D19 -1.37182 -0.00001 -0.00304 -0.00327 -0.00632 -1.37814 D20 -2.48964 -0.00025 -0.00503 -0.00546 -0.01050 -2.50014 D21 -0.35296 -0.00007 -0.00234 -0.00389 -0.00623 -0.35918 D22 1.75085 -0.00002 -0.00335 -0.00432 -0.00766 1.74319 D23 0.00637 -0.00001 -0.00139 -0.00107 -0.00246 0.00391 D24 -3.13280 -0.00003 -0.00177 -0.00114 -0.00291 -3.13571 D25 3.12225 0.00003 -0.00218 -0.00183 -0.00400 3.11825 D26 -0.01692 0.00000 -0.00256 -0.00189 -0.00445 -0.02137 D27 -2.28995 -0.00004 -0.00264 -0.00192 -0.00457 -2.29452 D28 -0.27360 -0.00003 -0.00192 -0.00195 -0.00389 -0.27749 D29 1.85835 0.00003 -0.00201 -0.00182 -0.00384 1.85451 D30 0.87851 -0.00007 -0.00181 -0.00113 -0.00295 0.87556 D31 2.89486 -0.00006 -0.00109 -0.00116 -0.00227 2.89259 D32 -1.25638 0.00000 -0.00118 -0.00103 -0.00221 -1.25860 D33 -0.00188 0.00000 -0.00031 -0.00009 -0.00040 -0.00227 D34 -3.14078 -0.00002 -0.00081 -0.00020 -0.00102 3.14138 D35 3.13729 0.00003 0.00007 -0.00002 0.00006 3.13735 D36 -0.00161 0.00000 -0.00043 -0.00014 -0.00057 -0.00218 D37 -1.21963 -0.00017 -0.00396 0.00279 -0.00117 -1.22080 D38 0.75427 0.00001 0.00016 0.00229 0.00246 0.75672 D39 0.94076 -0.00012 -0.00313 0.00407 0.00093 0.94170 D40 2.91466 0.00006 0.00099 0.00356 0.00456 2.91921 D41 2.93817 -0.00014 -0.00285 0.00336 0.00051 2.93868 D42 -1.37112 0.00004 0.00127 0.00286 0.00413 -1.36699 D43 0.88731 -0.00001 -0.00150 0.00127 -0.00023 0.88708 D44 3.00055 0.00003 -0.00057 0.00150 0.00092 3.00146 D45 -1.26895 -0.00007 -0.00041 0.00062 0.00020 -1.26875 D46 -1.06650 0.00011 0.00253 -0.00107 0.00147 -1.06503 D47 0.88108 -0.00008 0.00415 -0.00254 0.00160 0.88268 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.016813 0.001800 NO RMS Displacement 0.004507 0.001200 NO Predicted change in Energy=-5.280270D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168079 -0.355482 -0.074154 2 6 0 0.152923 -0.796258 -0.036671 3 6 0 1.219773 0.122652 0.024060 4 6 0 0.937512 1.498220 0.049298 5 6 0 -0.399474 1.933128 0.009030 6 6 0 -1.447092 1.016394 -0.050890 7 1 0 2.697784 -1.325418 -0.559106 8 1 0 -1.982645 -1.076303 -0.123241 9 1 0 0.363509 -1.864377 -0.057648 10 6 0 2.604247 -0.427222 0.084078 11 6 0 1.996675 2.567202 0.081684 12 1 0 -0.620030 3.000354 0.022973 13 1 0 -2.477639 1.364688 -0.081437 14 1 0 1.796536 3.326501 0.867391 15 16 0 3.899231 0.762679 -0.395249 16 8 0 3.774208 0.990477 -1.836808 17 8 0 3.295814 2.097354 0.441504 18 1 0 2.074188 3.069839 -0.907138 19 1 0 2.827327 -0.761500 1.118163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393103 0.000000 3 C 2.437230 1.409344 0.000000 4 C 2.808017 2.426437 1.404455 0.000000 5 C 2.415659 2.785100 2.428993 1.406520 0.000000 6 C 1.400155 2.417842 2.813638 2.434857 1.393375 7 H 4.015078 2.651276 2.149769 3.382550 4.531435 8 H 1.088812 2.155591 3.422670 3.896826 3.403028 9 H 2.150069 1.088882 2.165213 3.412912 3.873968 10 C 3.776324 2.481885 1.490883 2.546869 3.820893 11 C 4.310688 3.837485 2.565682 1.505190 2.479689 12 H 3.401680 3.874955 3.415558 2.164032 1.089867 13 H 2.161940 3.404637 3.901876 3.420260 2.156404 14 H 4.820005 4.529452 3.362813 2.179406 2.738747 15 S 5.199136 4.073535 2.786567 3.083898 4.473507 16 O 5.417080 4.421156 3.277360 3.444132 4.659971 17 O 5.119438 4.298768 2.895454 2.464625 3.724132 18 H 4.789466 4.404053 3.206722 2.162589 2.872365 19 H 4.189241 2.913294 2.136122 3.133721 4.347809 6 7 8 9 10 6 C 0.000000 7 H 4.787731 0.000000 8 H 2.161349 4.707277 0.000000 9 H 3.402522 2.447607 2.475843 0.000000 10 C 4.302974 1.108688 4.637226 2.665784 0.000000 11 C 3.779168 4.006826 5.399269 4.724990 3.055442 12 H 2.150717 5.482609 4.300840 4.963814 4.706163 13 H 1.088241 5.852336 2.491024 4.301109 5.391094 14 H 4.086681 4.948484 5.886276 5.463925 3.918726 15 S 5.363407 2.414637 6.168656 4.417775 1.822802 16 O 5.518347 2.855622 6.352106 4.790456 2.658662 17 O 4.889385 3.615829 6.184914 4.954077 2.641875 18 H 4.165239 4.452896 5.853451 5.290987 3.673270 19 H 4.774751 1.774264 4.977551 2.944362 1.109431 11 12 13 14 15 11 C 0.000000 12 H 2.652962 0.000000 13 H 4.635961 2.477300 0.000000 14 H 1.110823 2.580543 4.797662 0.000000 15 S 2.665237 5.060219 6.412907 3.548066 0.000000 16 O 3.053899 5.177617 6.504380 4.084224 1.464792 17 O 1.427582 4.040347 5.843204 1.984948 1.686898 18 H 1.111944 2.851096 4.930361 1.814365 2.985934 19 H 3.583927 5.218741 5.839725 4.223408 2.400524 16 17 18 19 16 O 0.000000 17 O 2.577740 0.000000 18 H 2.842200 2.063233 0.000000 19 H 3.563405 2.974961 4.398662 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 2.967551 -0.857767 0.121900 2 6 0 1.726845 -1.444120 -0.118046 3 6 0 0.563499 -0.655701 -0.224214 4 6 0 0.666727 0.738267 -0.087487 5 6 0 1.923634 1.320406 0.156633 6 6 0 3.067837 0.531963 0.259839 7 1 0 -0.770310 -2.321327 0.036836 8 1 0 3.857977 -1.479001 0.203875 9 1 0 1.655002 -2.525664 -0.221796 10 6 0 -0.723173 -1.354816 -0.504295 11 6 0 -0.511563 1.672728 -0.150847 12 1 0 2.004642 2.401488 0.268475 13 1 0 4.035026 0.993629 0.448727 14 1 0 -0.325697 2.529857 -0.832544 15 16 0 -2.205964 -0.383348 -0.079811 16 8 0 -2.271322 -0.297787 1.381019 17 8 0 -1.691385 1.094682 -0.709302 18 1 0 -0.762043 2.054225 0.863126 19 1 0 -0.785670 -1.600563 -1.584360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1646953 0.7330876 0.6118966 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 342.9937836863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001312 0.000045 0.000161 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780017373909E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9977 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 -0.000013033 0.000040529 0.000006756 2 6 0.000052413 0.000032616 -0.000019267 3 6 -0.000024737 -0.000170347 0.000008060 4 6 -0.000060252 0.000120497 0.000029478 5 6 0.000032955 -0.000029872 -0.000004269 6 6 0.000021239 -0.000027841 -0.000000121 7 1 0.000019420 -0.000029824 0.000059892 8 1 -0.000002298 0.000008232 -0.000010911 9 1 -0.000003096 0.000016416 -0.000001031 10 6 -0.000126471 0.000190664 -0.000090948 11 6 0.000189436 -0.000138346 0.000074197 12 1 0.000009910 -0.000013736 0.000002871 13 1 -0.000008209 -0.000008261 0.000005334 14 1 -0.000061514 0.000044434 -0.000025690 15 16 0.000213819 -0.000092820 -0.000363325 16 8 -0.000002173 -0.000078297 0.000272819 17 8 -0.000234099 0.000111665 -0.000023542 18 1 -0.000019585 0.000057829 0.000044408 19 1 0.000016274 -0.000033538 0.000035288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363325 RMS 0.000096826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280482 RMS 0.000047188 Search for a local minimum. Step number 11 out of a maximum of 111 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 7 8 9 10 11 DE= -7.08D-06 DEPred=-5.28D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 3.7093D+00 8.2224D-02 Trust test= 1.34D+00 RLast= 2.74D-02 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00295 0.00846 0.00918 0.01482 0.01614 Eigenvalues --- 0.02028 0.02037 0.02083 0.02126 0.02134 Eigenvalues --- 0.02172 0.04260 0.05388 0.05745 0.06731 Eigenvalues --- 0.07353 0.10424 0.11514 0.12250 0.12303 Eigenvalues --- 0.15792 0.16000 0.16002 0.16004 0.16095 Eigenvalues --- 0.20837 0.21997 0.22341 0.22815 0.23568 Eigenvalues --- 0.24285 0.24702 0.32363 0.32531 0.32758 Eigenvalues --- 0.32771 0.33183 0.34800 0.34875 0.34962 Eigenvalues --- 0.35057 0.35431 0.40164 0.40754 0.42391 Eigenvalues --- 0.44046 0.45483 0.45995 0.46883 0.51157 Eigenvalues --- 1.02799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.22776964D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39305 -0.45645 0.01209 0.07950 -0.02819 Iteration 1 RMS(Cart)= 0.00181281 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63258 0.00001 0.00007 -0.00005 0.00002 2.63261 R2 2.64591 -0.00005 0.00003 -0.00015 -0.00013 2.64578 R3 2.05756 0.00000 0.00002 -0.00003 -0.00001 2.05754 R4 2.66327 -0.00006 0.00001 -0.00024 -0.00023 2.66304 R5 2.05769 -0.00002 0.00001 -0.00007 -0.00006 2.05763 R6 2.65404 0.00005 0.00017 0.00001 0.00017 2.65421 R7 2.81736 -0.00004 -0.00011 0.00000 -0.00011 2.81725 R8 2.65794 -0.00006 0.00006 -0.00021 -0.00015 2.65779 R9 2.84440 -0.00002 0.00014 -0.00019 -0.00005 2.84435 R10 2.63310 -0.00001 0.00006 -0.00008 -0.00002 2.63308 R11 2.05955 -0.00002 -0.00003 -0.00002 -0.00006 2.05949 R12 2.05648 0.00000 0.00003 -0.00001 0.00002 2.05650 R13 2.09512 -0.00001 0.00005 0.00000 0.00005 2.09517 R14 3.44460 0.00003 0.00011 -0.00015 -0.00004 3.44455 R15 2.09652 0.00005 0.00013 0.00019 0.00032 2.09684 R16 2.09915 0.00002 -0.00009 0.00017 0.00009 2.09924 R17 2.69774 -0.00011 -0.00028 -0.00006 -0.00034 2.69740 R18 2.10127 -0.00001 0.00002 -0.00001 0.00001 2.10128 R19 2.76806 -0.00028 0.00003 -0.00023 -0.00020 2.76786 R20 3.18777 0.00017 0.00043 0.00028 0.00071 3.18849 A1 2.09269 0.00000 0.00000 0.00003 0.00003 2.09272 A2 2.09573 0.00001 0.00003 -0.00001 0.00002 2.09575 A3 2.09477 -0.00001 -0.00004 -0.00002 -0.00006 2.09471 A4 2.10909 0.00000 -0.00010 0.00001 -0.00009 2.10899 A5 2.08660 0.00000 0.00004 -0.00001 0.00002 2.08662 A6 2.08750 0.00000 0.00007 0.00000 0.00007 2.08757 A7 2.07972 0.00000 0.00016 -0.00004 0.00012 2.07984 A8 2.05354 0.00003 0.00022 0.00019 0.00041 2.05395 A9 2.14975 -0.00003 -0.00038 -0.00015 -0.00053 2.14921 A10 2.08676 -0.00001 -0.00013 0.00004 -0.00008 2.08668 A11 2.15862 -0.00001 0.00001 -0.00009 -0.00009 2.15854 A12 2.03745 0.00002 0.00012 0.00004 0.00016 2.03761 A13 2.10887 0.00001 0.00000 -0.00001 -0.00001 2.10886 A14 2.08838 -0.00001 -0.00003 0.00000 -0.00003 2.08836 A15 2.08593 0.00000 0.00003 0.00000 0.00004 2.08597 A16 2.08924 0.00000 0.00007 -0.00003 0.00004 2.08928 A17 2.09651 -0.00001 -0.00008 0.00000 -0.00008 2.09643 A18 2.09744 0.00001 0.00001 0.00003 0.00004 2.09748 A19 1.93242 0.00001 -0.00013 0.00034 0.00021 1.93263 A20 1.99148 0.00010 0.00059 -0.00013 0.00046 1.99193 A21 1.91280 -0.00004 -0.00035 0.00006 -0.00029 1.91251 A22 1.89269 -0.00005 0.00052 -0.00011 0.00041 1.89310 A23 1.85424 -0.00002 -0.00046 -0.00027 -0.00073 1.85351 A24 1.87438 -0.00001 -0.00025 0.00009 -0.00016 1.87422 A25 1.95400 -0.00004 0.00005 -0.00026 -0.00021 1.95378 A26 1.99549 0.00000 0.00031 0.00021 0.00052 1.99601 A27 1.92939 0.00002 0.00011 -0.00030 -0.00019 1.92920 A28 1.78304 0.00006 0.00001 0.00058 0.00059 1.78363 A29 1.90983 -0.00005 -0.00032 -0.00049 -0.00081 1.90902 A30 1.88544 0.00000 -0.00020 0.00031 0.00011 1.88555 A31 1.87514 -0.00005 -0.00049 0.00023 -0.00027 1.87488 A32 1.70310 -0.00013 -0.00023 -0.00050 -0.00073 1.70238 A33 1.91196 0.00004 0.00056 0.00016 0.00072 1.91269 A34 2.04981 0.00011 0.00060 0.00015 0.00074 2.05055 D1 -0.00052 -0.00001 -0.00011 -0.00015 -0.00026 -0.00078 D2 -3.13883 0.00000 -0.00020 -0.00008 -0.00028 -3.13911 D3 3.13920 -0.00001 -0.00018 -0.00011 -0.00030 3.13890 D4 0.00089 0.00000 -0.00028 -0.00004 -0.00032 0.00057 D5 0.00056 0.00000 0.00040 0.00032 0.00072 0.00128 D6 3.14009 0.00001 0.00052 0.00016 0.00069 3.14078 D7 -3.13915 0.00000 0.00047 0.00028 0.00075 -3.13840 D8 0.00038 0.00001 0.00060 0.00012 0.00072 0.00110 D9 0.00215 0.00000 -0.00053 -0.00018 -0.00071 0.00143 D10 3.12432 -0.00001 -0.00093 -0.00027 -0.00120 3.12312 D11 3.14045 0.00000 -0.00044 -0.00025 -0.00069 3.13977 D12 -0.02056 -0.00001 -0.00084 -0.00034 -0.00118 -0.02174 D13 -0.00379 0.00000 0.00087 0.00035 0.00122 -0.00258 D14 -3.11614 -0.00001 0.00114 0.00058 0.00172 -3.11442 D15 -3.12483 0.00001 0.00128 0.00043 0.00172 -3.12311 D16 0.04600 0.00000 0.00155 0.00067 0.00222 0.04822 D17 0.66171 -0.00005 -0.00198 -0.00194 -0.00391 0.65780 D18 2.80267 -0.00004 -0.00095 -0.00191 -0.00286 2.79981 D19 -1.37814 0.00000 -0.00113 -0.00184 -0.00297 -1.38111 D20 -2.50014 -0.00006 -0.00239 -0.00203 -0.00441 -2.50456 D21 -0.35918 -0.00005 -0.00136 -0.00200 -0.00336 -0.36255 D22 1.74319 -0.00001 -0.00154 -0.00193 -0.00347 1.73972 D23 0.00391 0.00000 -0.00059 -0.00019 -0.00078 0.00313 D24 -3.13571 -0.00001 -0.00067 -0.00010 -0.00077 -3.13648 D25 3.11825 0.00000 -0.00084 -0.00041 -0.00125 3.11701 D26 -0.02137 0.00000 -0.00092 -0.00032 -0.00124 -0.02261 D27 -2.29452 -0.00003 -0.00067 0.00014 -0.00052 -2.29504 D28 -0.27749 0.00003 -0.00042 0.00084 0.00043 -0.27706 D29 1.85451 0.00004 -0.00038 0.00118 0.00080 1.85531 D30 0.87556 -0.00003 -0.00041 0.00037 -0.00004 0.87552 D31 2.89259 0.00002 -0.00016 0.00107 0.00092 2.89350 D32 -1.25860 0.00003 -0.00012 0.00140 0.00129 -1.25731 D33 -0.00227 0.00000 -0.00005 -0.00015 -0.00020 -0.00247 D34 3.14138 0.00000 -0.00018 0.00001 -0.00017 3.14122 D35 3.13735 0.00000 0.00003 -0.00023 -0.00020 3.13715 D36 -0.00218 0.00000 -0.00009 -0.00008 -0.00017 -0.00235 D37 -1.22080 -0.00001 -0.00038 0.00154 0.00116 -1.21964 D38 0.75672 -0.00004 0.00000 0.00158 0.00158 0.75830 D39 0.94170 0.00003 0.00026 0.00181 0.00208 0.94377 D40 2.91921 0.00001 0.00065 0.00185 0.00250 2.92171 D41 2.93868 -0.00002 -0.00014 0.00148 0.00134 2.94003 D42 -1.36699 -0.00005 0.00024 0.00152 0.00177 -1.36522 D43 0.88708 0.00000 -0.00079 -0.00080 -0.00158 0.88550 D44 3.00146 0.00000 -0.00056 -0.00063 -0.00118 3.00028 D45 -1.26875 -0.00003 -0.00099 -0.00079 -0.00178 -1.27053 D46 -1.06503 0.00004 0.00116 -0.00027 0.00090 -1.06413 D47 0.88268 -0.00006 0.00068 -0.00018 0.00049 0.88318 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.007883 0.001800 NO RMS Displacement 0.001813 0.001200 NO Predicted change in Energy=-6.812080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167922 -0.355408 -0.075612 2 6 0 0.153089 -0.796211 -0.038282 3 6 0 1.219724 0.122663 0.023887 4 6 0 0.937474 1.498312 0.049866 5 6 0 -0.399485 1.933117 0.010371 6 6 0 -1.447010 1.016351 -0.050431 7 1 0 2.698154 -1.326910 -0.554934 8 1 0 -1.982464 -1.076151 -0.126105 9 1 0 0.363718 -1.864265 -0.060486 10 6 0 2.604337 -0.426559 0.085238 11 6 0 1.996742 2.567169 0.081642 12 1 0 -0.620104 3.000280 0.025617 13 1 0 -2.477629 1.364533 -0.080213 14 1 0 1.796909 3.326421 0.867539 15 16 0 3.899485 0.762067 -0.396715 16 8 0 3.773410 0.987383 -1.838465 17 8 0 3.296388 2.097729 0.439451 18 1 0 2.072664 3.070580 -0.906917 19 1 0 2.827287 -0.758175 1.120390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393116 0.000000 3 C 2.437070 1.409222 0.000000 4 C 2.807973 2.426492 1.404546 0.000000 5 C 2.415623 2.785127 2.428943 1.406440 0.000000 6 C 1.400088 2.417818 2.813480 2.434770 1.393364 7 H 4.014986 2.650647 2.149895 3.383438 4.532406 8 H 1.088805 2.155612 3.422523 3.896775 3.402960 9 H 2.150070 1.088851 2.165121 3.412959 3.873965 10 C 3.776358 2.482039 1.490826 2.546530 3.820553 11 C 4.310602 3.837416 2.565677 1.505163 2.479719 12 H 3.401617 3.874953 3.415502 2.163919 1.089837 13 H 2.161840 3.404593 3.901731 3.420197 2.156427 14 H 4.820334 4.529763 3.362879 2.179267 2.738645 15 S 5.199084 4.073351 2.786909 3.084640 4.474172 16 O 5.415488 4.419117 3.276798 3.445196 4.661079 17 O 5.119887 4.299238 2.895879 2.464864 3.724337 18 H 4.788514 4.403563 3.206886 2.162434 2.871718 19 H 4.189789 2.914670 2.135989 3.131955 4.345946 6 7 8 9 10 6 C 0.000000 7 H 4.788296 0.000000 8 H 2.161250 4.706906 0.000000 9 H 3.402467 2.445981 2.475884 0.000000 10 C 4.302768 1.108717 4.637389 2.666197 0.000000 11 C 3.779141 4.007625 5.399168 4.724888 3.054766 12 H 2.150705 5.483835 4.300736 4.963781 4.705721 13 H 1.088253 5.853030 2.490829 4.301021 5.390897 14 H 4.086820 4.948653 5.886733 5.464292 3.917754 15 S 5.363728 2.414965 6.168436 4.417275 1.822778 16 O 5.518214 2.856498 6.349837 4.787390 2.658308 17 O 4.889702 3.615915 6.185438 4.954582 2.641294 18 H 4.164316 4.455675 5.852274 5.290523 3.673830 19 H 4.773822 1.773935 4.978811 2.947384 1.109601 11 12 13 14 15 11 C 0.000000 12 H 2.653037 0.000000 13 H 4.636003 2.477351 0.000000 14 H 1.110870 2.580145 4.797803 0.000000 15 S 2.666018 5.061092 6.413324 3.548955 0.000000 16 O 3.055991 5.179722 6.504551 4.086577 1.464686 17 O 1.427404 4.040392 5.843536 1.985292 1.687274 18 H 1.111951 2.850537 4.929423 1.813888 2.987777 19 H 3.581440 5.216226 5.838619 4.220135 2.400490 16 17 18 19 16 O 0.000000 17 O 2.578628 0.000000 18 H 2.846054 2.063164 0.000000 19 H 3.563277 2.973201 4.397589 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 2.966988 -0.858649 0.122616 2 6 0 1.726099 -1.444424 -0.117871 3 6 0 0.563414 -0.655375 -0.224978 4 6 0 0.667156 0.738602 -0.087807 5 6 0 1.924294 1.320088 0.156223 6 6 0 3.068025 0.531032 0.259824 7 1 0 -0.770745 -2.321826 0.029993 8 1 0 3.856998 -1.480332 0.205617 9 1 0 1.653715 -2.525930 -0.221313 10 6 0 -0.723525 -1.353048 -0.507122 11 6 0 -0.510958 1.673317 -0.150012 12 1 0 2.005868 2.401136 0.267686 13 1 0 4.035511 0.992192 0.448494 14 1 0 -0.324962 2.530883 -0.831200 15 16 0 -2.206340 -0.382985 -0.079623 16 8 0 -2.270575 -0.300956 1.381353 17 8 0 -1.691661 1.096263 -0.707177 18 1 0 -0.759978 2.055040 0.864242 19 1 0 -0.786023 -1.595123 -1.588189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1641619 0.7330895 0.6118734 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 342.9883676596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000463 -0.000038 0.000090 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780028357564E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9977 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 -0.000040202 0.000013367 0.000000900 2 6 0.000041634 0.000002059 -0.000015167 3 6 0.000061234 -0.000043354 0.000004514 4 6 -0.000026230 0.000034580 0.000014597 5 6 0.000042570 0.000011831 -0.000008632 6 6 -0.000033309 -0.000025243 -0.000000081 7 1 0.000026359 0.000016760 0.000032958 8 1 -0.000002664 -0.000002418 -0.000001163 9 1 -0.000002321 -0.000000794 0.000001128 10 6 -0.000075008 0.000010809 0.000011802 11 6 0.000108787 -0.000071831 0.000035557 12 1 -0.000001702 0.000003600 -0.000003993 13 1 -0.000003901 0.000000095 -0.000001159 14 1 -0.000005171 0.000006418 0.000005287 15 16 0.000003384 -0.000001988 -0.000270874 16 8 0.000019748 -0.000027224 0.000232722 17 8 -0.000120676 0.000038733 -0.000056735 18 1 0.000003585 0.000031723 0.000021291 19 1 0.000003884 0.000002878 -0.000002950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270874 RMS 0.000057905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234966 RMS 0.000029250 Search for a local minimum. Step number 12 out of a maximum of 111 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 7 8 9 10 11 12 DE= -1.10D-06 DEPred=-6.81D-07 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 3.7093D+00 3.4819D-02 Trust test= 1.61D+00 RLast= 1.16D-02 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00241 0.00572 0.01042 0.01482 0.01617 Eigenvalues --- 0.02028 0.02038 0.02083 0.02127 0.02134 Eigenvalues --- 0.02171 0.04352 0.05568 0.05845 0.06640 Eigenvalues --- 0.07233 0.10552 0.11540 0.12174 0.12393 Eigenvalues --- 0.15554 0.15997 0.16000 0.16003 0.16054 Eigenvalues --- 0.20871 0.21657 0.22002 0.22608 0.23717 Eigenvalues --- 0.24418 0.24700 0.32437 0.32556 0.32668 Eigenvalues --- 0.32853 0.33174 0.34832 0.34876 0.34967 Eigenvalues --- 0.35057 0.35341 0.39855 0.40595 0.41641 Eigenvalues --- 0.43858 0.45453 0.46007 0.48203 0.52247 Eigenvalues --- 0.97856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.60571417D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66600 -0.66648 -0.02903 0.03756 -0.00806 Iteration 1 RMS(Cart)= 0.00212131 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63261 0.00004 0.00001 0.00016 0.00016 2.63277 R2 2.64578 0.00000 -0.00008 0.00003 -0.00005 2.64574 R3 2.05754 0.00000 -0.00001 0.00002 0.00001 2.05756 R4 2.66304 0.00000 -0.00015 0.00003 -0.00012 2.66293 R5 2.05763 0.00000 -0.00004 0.00002 -0.00002 2.05761 R6 2.65421 0.00002 0.00011 0.00013 0.00023 2.65444 R7 2.81725 -0.00004 -0.00009 -0.00015 -0.00023 2.81702 R8 2.65779 -0.00001 -0.00011 0.00006 -0.00006 2.65773 R9 2.84435 0.00000 -0.00005 0.00016 0.00011 2.84446 R10 2.63308 0.00004 -0.00003 0.00017 0.00015 2.63322 R11 2.05949 0.00000 -0.00004 0.00003 -0.00001 2.05949 R12 2.05650 0.00000 0.00001 0.00002 0.00003 2.05653 R13 2.09517 -0.00003 0.00003 -0.00008 -0.00005 2.09513 R14 3.44455 0.00000 -0.00004 -0.00005 -0.00009 3.44446 R15 2.09684 0.00000 0.00020 0.00000 0.00020 2.09704 R16 2.09924 0.00001 0.00006 0.00004 0.00010 2.09934 R17 2.69740 -0.00012 -0.00028 -0.00024 -0.00052 2.69688 R18 2.10128 0.00000 -0.00002 0.00004 0.00002 2.10130 R19 2.76786 -0.00023 -0.00018 -0.00020 -0.00038 2.76747 R20 3.18849 0.00002 0.00045 0.00010 0.00055 3.18904 A1 2.09272 0.00000 0.00002 -0.00002 0.00001 2.09273 A2 2.09575 0.00000 0.00002 -0.00002 0.00001 2.09576 A3 2.09471 0.00000 -0.00004 0.00003 -0.00001 2.09470 A4 2.10899 0.00001 -0.00006 0.00002 -0.00004 2.10895 A5 2.08662 -0.00001 0.00002 -0.00004 -0.00002 2.08660 A6 2.08757 0.00000 0.00004 0.00002 0.00007 2.08763 A7 2.07984 -0.00001 0.00007 0.00002 0.00009 2.07992 A8 2.05395 0.00001 0.00027 0.00013 0.00040 2.05435 A9 2.14921 0.00000 -0.00034 -0.00015 -0.00050 2.14872 A10 2.08668 0.00001 -0.00005 -0.00003 -0.00008 2.08660 A11 2.15854 -0.00001 -0.00008 0.00000 -0.00008 2.15846 A12 2.03761 0.00001 0.00012 0.00003 0.00015 2.03776 A13 2.10886 0.00001 -0.00001 0.00003 0.00002 2.10888 A14 2.08836 0.00000 -0.00003 0.00003 0.00000 2.08836 A15 2.08597 0.00000 0.00003 -0.00005 -0.00002 2.08595 A16 2.08928 -0.00001 0.00003 -0.00001 0.00001 2.08929 A17 2.09643 0.00000 -0.00006 0.00002 -0.00004 2.09639 A18 2.09748 0.00000 0.00003 -0.00001 0.00002 2.09750 A19 1.93263 0.00002 0.00015 0.00030 0.00045 1.93308 A20 1.99193 0.00000 0.00026 -0.00034 -0.00009 1.99185 A21 1.91251 0.00000 -0.00013 0.00002 -0.00011 1.91240 A22 1.89310 -0.00003 0.00022 -0.00002 0.00020 1.89330 A23 1.85351 -0.00001 -0.00049 -0.00004 -0.00053 1.85298 A24 1.87422 0.00001 -0.00007 0.00009 0.00002 1.87424 A25 1.95378 -0.00001 -0.00017 0.00004 -0.00013 1.95366 A26 1.99601 0.00000 0.00026 0.00030 0.00056 1.99658 A27 1.92920 0.00002 -0.00003 0.00004 0.00001 1.92921 A28 1.78363 0.00001 0.00038 -0.00008 0.00030 1.78392 A29 1.90902 -0.00002 -0.00057 -0.00015 -0.00072 1.90829 A30 1.88555 -0.00002 0.00012 -0.00018 -0.00006 1.88548 A31 1.87488 0.00002 -0.00019 0.00029 0.00010 1.87498 A32 1.70238 -0.00003 -0.00061 -0.00019 -0.00080 1.70157 A33 1.91269 0.00000 0.00053 0.00003 0.00057 1.91325 A34 2.05055 0.00004 0.00038 0.00020 0.00058 2.05113 D1 -0.00078 0.00000 -0.00015 0.00004 -0.00010 -0.00088 D2 -3.13911 0.00000 -0.00016 -0.00001 -0.00017 -3.13928 D3 3.13890 0.00000 -0.00019 0.00000 -0.00018 3.13872 D4 0.00057 0.00000 -0.00019 -0.00006 -0.00025 0.00032 D5 0.00128 0.00000 0.00037 0.00003 0.00040 0.00168 D6 3.14078 0.00000 0.00034 0.00006 0.00040 3.14118 D7 -3.13840 0.00000 0.00041 0.00007 0.00048 -3.13792 D8 0.00110 0.00000 0.00038 0.00010 0.00048 0.00158 D9 0.00143 0.00000 -0.00033 -0.00012 -0.00046 0.00098 D10 3.12312 0.00000 -0.00057 -0.00024 -0.00081 3.12231 D11 3.13977 0.00000 -0.00033 -0.00007 -0.00039 3.13937 D12 -0.02174 0.00000 -0.00056 -0.00018 -0.00074 -0.02248 D13 -0.00258 0.00000 0.00059 0.00013 0.00072 -0.00186 D14 -3.11442 0.00000 0.00082 0.00022 0.00104 -3.11339 D15 -3.12311 0.00000 0.00083 0.00025 0.00108 -3.12203 D16 0.04822 0.00000 0.00106 0.00034 0.00140 0.04962 D17 0.65780 -0.00001 -0.00238 -0.00191 -0.00430 0.65350 D18 2.79981 -0.00002 -0.00178 -0.00196 -0.00374 2.79606 D19 -1.38111 -0.00001 -0.00179 -0.00206 -0.00385 -1.38496 D20 -2.50456 -0.00001 -0.00262 -0.00203 -0.00465 -2.50921 D21 -0.36255 -0.00002 -0.00202 -0.00208 -0.00410 -0.36665 D22 1.73972 -0.00001 -0.00203 -0.00218 -0.00421 1.73551 D23 0.00313 0.00000 -0.00038 -0.00006 -0.00043 0.00270 D24 -3.13648 0.00000 -0.00037 -0.00003 -0.00040 -3.13688 D25 3.11701 0.00000 -0.00059 -0.00015 -0.00073 3.11627 D26 -0.02261 0.00000 -0.00058 -0.00012 -0.00070 -0.02331 D27 -2.29504 0.00001 -0.00010 0.00149 0.00139 -2.29366 D28 -0.27706 0.00002 0.00045 0.00161 0.00206 -0.27501 D29 1.85531 0.00002 0.00077 0.00162 0.00239 1.85771 D30 0.87552 0.00001 0.00012 0.00158 0.00170 0.87723 D31 2.89350 0.00002 0.00067 0.00170 0.00237 2.89587 D32 -1.25731 0.00002 0.00099 0.00172 0.00271 -1.25460 D33 -0.00247 0.00000 -0.00011 -0.00002 -0.00013 -0.00260 D34 3.14122 0.00000 -0.00008 -0.00005 -0.00013 3.14108 D35 3.13715 0.00000 -0.00012 -0.00005 -0.00017 3.13698 D36 -0.00235 0.00000 -0.00009 -0.00008 -0.00017 -0.00252 D37 -1.21964 0.00001 0.00092 0.00172 0.00264 -1.21700 D38 0.75830 0.00000 0.00120 0.00176 0.00296 0.76126 D39 0.94377 0.00002 0.00146 0.00185 0.00331 0.94708 D40 2.92171 0.00001 0.00174 0.00189 0.00364 2.92535 D41 2.94003 0.00000 0.00097 0.00184 0.00281 2.94284 D42 -1.36522 -0.00001 0.00125 0.00188 0.00313 -1.36209 D43 0.88550 0.00000 -0.00076 -0.00162 -0.00238 0.88312 D44 3.00028 0.00000 -0.00058 -0.00146 -0.00204 2.99824 D45 -1.27053 -0.00002 -0.00099 -0.00175 -0.00274 -1.27327 D46 -1.06413 -0.00001 0.00017 -0.00002 0.00015 -1.06399 D47 0.88318 0.00000 -0.00015 0.00022 0.00007 0.88325 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.009275 0.001800 NO RMS Displacement 0.002121 0.001200 NO Predicted change in Energy=-4.701930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167755 -0.355404 -0.077098 2 6 0 0.153321 -0.796264 -0.039483 3 6 0 1.219835 0.122565 0.024007 4 6 0 0.937620 1.498337 0.050471 5 6 0 -0.399322 1.933101 0.011008 6 6 0 -1.446867 1.016303 -0.050752 7 1 0 2.698651 -1.328806 -0.550026 8 1 0 -1.982271 -1.076100 -0.128791 9 1 0 0.363934 -1.864294 -0.062438 10 6 0 2.604496 -0.426052 0.086660 11 6 0 1.997062 2.567103 0.082343 12 1 0 -0.619993 3.000239 0.027000 13 1 0 -2.477517 1.364456 -0.080375 14 1 0 1.798118 3.325331 0.869530 15 16 0 3.899026 0.761413 -0.399618 16 8 0 3.770153 0.984862 -1.841205 17 8 0 3.297310 2.097784 0.437003 18 1 0 2.071131 3.072490 -0.905359 19 1 0 2.827838 -0.754137 1.122963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393202 0.000000 3 C 2.437060 1.409160 0.000000 4 C 2.808066 2.426605 1.404669 0.000000 5 C 2.415679 2.785210 2.428966 1.406411 0.000000 6 C 1.400063 2.417876 2.813477 2.434826 1.393442 7 H 4.015005 2.650087 2.150091 3.384460 4.533457 8 H 1.088812 2.155699 3.422518 3.896874 3.403022 9 H 2.150124 1.088840 2.165098 3.413085 3.874036 10 C 3.776465 2.482182 1.490702 2.546186 3.820242 11 C 4.310747 3.837507 2.565785 1.505222 2.479860 12 H 3.401650 3.875032 3.415550 2.163890 1.089833 13 H 2.161807 3.404657 3.901744 3.420264 2.156526 14 H 4.820822 4.529813 3.362593 2.179271 2.739363 15 S 5.198420 4.072636 2.786691 3.084730 4.474065 16 O 5.412146 4.415891 3.275163 3.444610 4.659869 17 O 5.120472 4.299676 2.896197 2.465133 3.724739 18 H 4.788200 4.403975 3.207878 2.162502 2.870727 19 H 4.190930 2.916522 2.135881 3.129985 4.344221 6 7 8 9 10 6 C 0.000000 7 H 4.788959 0.000000 8 H 2.161226 4.706626 0.000000 9 H 3.402495 2.444462 2.475950 0.000000 10 C 4.302651 1.108693 4.637608 2.666625 0.000000 11 C 3.779330 4.008769 5.399314 4.724971 3.054174 12 H 2.150760 5.485161 4.300769 4.963848 4.705355 13 H 1.088269 5.853798 2.490768 4.301045 5.390796 14 H 4.087598 4.948444 5.887324 5.464216 3.916122 15 S 5.363324 2.415065 6.167613 4.416435 1.822731 16 O 5.515796 2.858027 6.345889 4.783725 2.658213 17 O 4.890267 3.615818 6.186084 4.955017 2.640545 18 H 4.163480 4.459984 5.851831 5.291207 3.675375 19 H 4.773381 1.773648 4.980733 2.951008 1.109705 11 12 13 14 15 11 C 0.000000 12 H 2.653233 0.000000 13 H 4.636237 2.477441 0.000000 14 H 1.110924 2.581241 4.798792 0.000000 15 S 2.666509 5.061213 6.412946 3.549398 0.000000 16 O 3.057348 5.179317 6.502154 4.088374 1.464483 17 O 1.427126 4.040766 5.844149 1.985328 1.687567 18 H 1.111961 2.848976 4.928304 1.813476 2.989657 19 H 3.578229 5.213830 5.838087 4.215047 2.400539 16 17 18 19 16 O 0.000000 17 O 2.579226 0.000000 18 H 2.849680 2.062887 0.000000 19 H 3.563476 2.970589 4.396564 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 2.966318 -0.859198 0.123347 2 6 0 1.725338 -1.444564 -0.118163 3 6 0 0.563125 -0.655072 -0.226303 4 6 0 0.667140 0.738955 -0.088596 5 6 0 1.924336 1.319954 0.156125 6 6 0 3.067785 0.530441 0.260407 7 1 0 -0.771082 -2.322713 0.022209 8 1 0 3.856007 -1.481221 0.207323 9 1 0 1.652673 -2.526038 -0.221639 10 6 0 -0.723875 -1.351532 -0.510500 11 6 0 -0.510903 1.673871 -0.150565 12 1 0 2.006255 2.400967 0.267639 13 1 0 4.035376 0.991249 0.449492 14 1 0 -0.325147 2.530901 -0.832581 15 16 0 -2.206308 -0.382988 -0.078454 16 8 0 -2.267882 -0.303475 1.382571 17 8 0 -1.692547 1.097176 -0.705389 18 1 0 -0.758429 2.057194 0.863462 19 1 0 -0.786866 -1.589268 -1.592608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1631218 0.7332757 0.6120405 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 342.9916197283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000355 -0.000106 0.000021 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780035517761E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9977 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 -0.000002608 0.000018189 -0.000005897 2 6 0.000000750 0.000024457 -0.000009885 3 6 0.000020535 0.000062334 0.000002702 4 6 -0.000016074 -0.000018633 -0.000003784 5 6 0.000042234 -0.000007242 -0.000014346 6 6 -0.000002045 -0.000020058 0.000006973 7 1 0.000014932 0.000030021 0.000009563 8 1 0.000006129 -0.000002254 0.000006637 9 1 -0.000001806 -0.000001982 0.000000901 10 6 -0.000003054 -0.000118232 0.000070393 11 6 -0.000047038 0.000000254 0.000001742 12 1 -0.000004732 0.000001951 -0.000007079 13 1 0.000009921 0.000004387 -0.000005646 14 1 0.000009057 -0.000024898 0.000027088 15 16 -0.000089663 0.000054276 -0.000103438 16 8 0.000021560 0.000015865 0.000107627 17 8 0.000042420 -0.000049121 -0.000059219 18 1 0.000000452 0.000000502 -0.000001960 19 1 -0.000000971 0.000030183 -0.000022371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118232 RMS 0.000036455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105421 RMS 0.000020266 Search for a local minimum. Step number 13 out of a maximum of 111 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 7 8 9 10 11 12 13 DE= -7.16D-07 DEPred=-4.70D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.48D-02 DXMaxT set to 2.21D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00407 0.00984 0.01483 0.01616 Eigenvalues --- 0.02028 0.02036 0.02082 0.02130 0.02135 Eigenvalues --- 0.02172 0.04287 0.05595 0.06019 0.06823 Eigenvalues --- 0.07592 0.10379 0.11520 0.12296 0.12455 Eigenvalues --- 0.15815 0.16000 0.16002 0.16005 0.16310 Eigenvalues --- 0.20826 0.22000 0.22222 0.22577 0.24287 Eigenvalues --- 0.24696 0.27362 0.32417 0.32496 0.32730 Eigenvalues --- 0.32915 0.33849 0.34801 0.34877 0.34968 Eigenvalues --- 0.35093 0.35305 0.40119 0.40916 0.42329 Eigenvalues --- 0.43879 0.45542 0.46038 0.48090 0.54756 Eigenvalues --- 0.93144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.35380051D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.88952 -0.76070 -0.21810 0.08714 0.00215 Iteration 1 RMS(Cart)= 0.00334328 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63277 -0.00001 0.00014 -0.00004 0.00010 2.63287 R2 2.64574 -0.00002 -0.00007 -0.00009 -0.00015 2.64558 R3 2.05756 0.00000 0.00001 -0.00002 -0.00001 2.05754 R4 2.66293 -0.00001 -0.00012 -0.00009 -0.00021 2.66272 R5 2.05761 0.00000 -0.00003 0.00000 -0.00003 2.05758 R6 2.65444 -0.00003 0.00018 0.00000 0.00018 2.65462 R7 2.81702 0.00001 -0.00026 0.00001 -0.00025 2.81677 R8 2.65773 -0.00004 -0.00009 -0.00012 -0.00022 2.65751 R9 2.84446 -0.00004 0.00006 -0.00006 0.00001 2.84447 R10 2.63322 -0.00001 0.00012 -0.00004 0.00008 2.63330 R11 2.05949 0.00000 -0.00001 -0.00001 -0.00002 2.05947 R12 2.05653 -0.00001 0.00002 -0.00003 0.00000 2.05653 R13 2.09513 -0.00003 -0.00009 -0.00002 -0.00011 2.09501 R14 3.44446 0.00000 -0.00007 0.00006 -0.00001 3.44445 R15 2.09704 -0.00003 0.00014 -0.00002 0.00012 2.09716 R16 2.09934 0.00000 0.00010 0.00003 0.00013 2.09947 R17 2.69688 -0.00001 -0.00049 0.00000 -0.00049 2.69639 R18 2.10130 0.00000 -0.00001 0.00003 0.00002 2.10132 R19 2.76747 -0.00011 -0.00042 -0.00013 -0.00055 2.76692 R20 3.18904 -0.00008 0.00039 0.00009 0.00048 3.18952 A1 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A2 2.09576 0.00000 0.00001 -0.00004 -0.00003 2.09572 A3 2.09470 0.00001 -0.00001 0.00005 0.00003 2.09473 A4 2.10895 0.00001 -0.00001 -0.00002 -0.00002 2.10892 A5 2.08660 -0.00001 -0.00003 -0.00002 -0.00005 2.08655 A6 2.08763 0.00000 0.00004 0.00004 0.00008 2.08771 A7 2.07992 -0.00002 0.00003 0.00001 0.00004 2.07997 A8 2.05435 -0.00001 0.00032 0.00017 0.00049 2.05484 A9 2.14872 0.00003 -0.00035 -0.00018 -0.00053 2.14818 A10 2.08660 0.00002 -0.00004 -0.00001 -0.00005 2.08655 A11 2.15846 0.00000 -0.00009 0.00011 0.00002 2.15848 A12 2.03776 -0.00002 0.00013 -0.00010 0.00003 2.03779 A13 2.10888 0.00000 0.00003 0.00000 0.00003 2.10891 A14 2.08836 0.00000 -0.00001 0.00004 0.00002 2.08838 A15 2.08595 -0.00001 -0.00002 -0.00003 -0.00005 2.08590 A16 2.08929 -0.00001 -0.00001 0.00002 0.00001 2.08930 A17 2.09639 0.00001 -0.00003 0.00004 0.00001 2.09640 A18 2.09750 0.00000 0.00004 -0.00006 -0.00002 2.09748 A19 1.93308 0.00002 0.00050 0.00020 0.00071 1.93379 A20 1.99185 -0.00006 -0.00013 -0.00051 -0.00065 1.99120 A21 1.91240 0.00003 0.00000 0.00003 0.00003 1.91243 A22 1.89330 0.00000 -0.00004 0.00022 0.00018 1.89349 A23 1.85298 0.00000 -0.00046 0.00006 -0.00040 1.85258 A24 1.87424 0.00001 0.00009 0.00003 0.00012 1.87436 A25 1.95366 0.00000 -0.00021 -0.00010 -0.00031 1.95335 A26 1.99658 0.00000 0.00047 0.00035 0.00081 1.99738 A27 1.92921 0.00000 0.00008 -0.00011 -0.00004 1.92917 A28 1.78392 0.00000 0.00038 -0.00006 0.00032 1.78424 A29 1.90829 0.00001 -0.00071 0.00005 -0.00066 1.90763 A30 1.88548 -0.00001 -0.00003 -0.00011 -0.00015 1.88534 A31 1.87498 0.00005 0.00011 0.00032 0.00043 1.87541 A32 1.70157 0.00002 -0.00076 -0.00030 -0.00107 1.70051 A33 1.91325 -0.00002 0.00027 0.00025 0.00052 1.91378 A34 2.05113 -0.00001 0.00064 0.00015 0.00079 2.05192 D1 -0.00088 0.00000 -0.00009 0.00005 -0.00004 -0.00093 D2 -3.13928 0.00000 -0.00012 0.00004 -0.00009 -3.13937 D3 3.13872 0.00000 -0.00017 0.00007 -0.00010 3.13862 D4 0.00032 0.00000 -0.00020 0.00006 -0.00014 0.00018 D5 0.00168 0.00000 0.00028 0.00002 0.00029 0.00197 D6 3.14118 0.00000 0.00022 -0.00001 0.00021 3.14139 D7 -3.13792 0.00000 0.00035 -0.00001 0.00035 -3.13757 D8 0.00158 -0.00001 0.00030 -0.00003 0.00027 0.00185 D9 0.00098 0.00000 -0.00026 -0.00006 -0.00033 0.00065 D10 3.12231 0.00000 -0.00051 -0.00003 -0.00054 3.12177 D11 3.13937 0.00000 -0.00023 -0.00005 -0.00028 3.13909 D12 -0.02248 0.00000 -0.00048 -0.00002 -0.00050 -0.02298 D13 -0.00186 0.00000 0.00043 0.00001 0.00044 -0.00141 D14 -3.11339 0.00000 0.00062 0.00000 0.00062 -3.11277 D15 -3.12203 0.00000 0.00068 -0.00003 0.00066 -3.12138 D16 0.04962 0.00000 0.00087 -0.00004 0.00083 0.05046 D17 0.65350 0.00002 -0.00348 -0.00245 -0.00593 0.64757 D18 2.79606 -0.00001 -0.00325 -0.00237 -0.00562 2.79045 D19 -1.38496 -0.00002 -0.00322 -0.00266 -0.00588 -1.39084 D20 -2.50921 0.00002 -0.00373 -0.00241 -0.00615 -2.51536 D21 -0.36665 -0.00001 -0.00350 -0.00234 -0.00583 -0.37248 D22 1.73551 -0.00002 -0.00347 -0.00262 -0.00609 1.72942 D23 0.00270 0.00000 -0.00025 0.00005 -0.00020 0.00250 D24 -3.13688 0.00000 -0.00018 0.00003 -0.00015 -3.13703 D25 3.11627 0.00000 -0.00043 0.00007 -0.00037 3.11591 D26 -0.02331 0.00000 -0.00036 0.00004 -0.00032 -0.02362 D27 -2.29366 0.00003 0.00161 0.00226 0.00387 -2.28979 D28 -0.27501 0.00002 0.00226 0.00234 0.00459 -0.27042 D29 1.85771 0.00001 0.00261 0.00235 0.00496 1.86266 D30 0.87723 0.00003 0.00179 0.00224 0.00404 0.88126 D31 2.89587 0.00002 0.00244 0.00232 0.00476 2.90064 D32 -1.25460 0.00001 0.00279 0.00233 0.00513 -1.24947 D33 -0.00260 0.00000 -0.00010 -0.00007 -0.00017 -0.00277 D34 3.14108 0.00000 -0.00005 -0.00004 -0.00009 3.14099 D35 3.13698 0.00000 -0.00018 -0.00004 -0.00022 3.13676 D36 -0.00252 0.00000 -0.00012 -0.00002 -0.00014 -0.00266 D37 -1.21700 0.00002 0.00259 0.00202 0.00461 -1.21239 D38 0.76126 0.00002 0.00261 0.00226 0.00487 0.76613 D39 0.94708 0.00001 0.00312 0.00209 0.00522 0.95230 D40 2.92535 0.00001 0.00314 0.00234 0.00548 2.93082 D41 2.94284 0.00001 0.00262 0.00229 0.00490 2.94774 D42 -1.36209 0.00002 0.00264 0.00253 0.00516 -1.35692 D43 0.88312 -0.00001 -0.00229 -0.00200 -0.00429 0.87882 D44 2.99824 -0.00001 -0.00205 -0.00198 -0.00403 2.99421 D45 -1.27327 0.00000 -0.00269 -0.00200 -0.00469 -1.27796 D46 -1.06399 -0.00003 0.00010 -0.00020 -0.00010 -1.06409 D47 0.88325 0.00003 -0.00004 0.00009 0.00005 0.88330 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013162 0.001800 NO RMS Displacement 0.003344 0.001200 NO Predicted change in Energy=-5.022095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167367 -0.355316 -0.079031 2 6 0 0.153699 -0.796297 -0.040557 3 6 0 1.220105 0.122377 0.024507 4 6 0 0.937968 1.498255 0.051284 5 6 0 -0.398824 1.933042 0.011099 6 6 0 -1.446405 1.016308 -0.051924 7 1 0 2.699262 -1.331698 -0.543061 8 1 0 -1.981848 -1.075947 -0.132036 9 1 0 0.364207 -1.864321 -0.064033 10 6 0 2.604799 -0.425616 0.088727 11 6 0 1.997464 2.566947 0.084019 12 1 0 -0.619500 3.000165 0.027471 13 1 0 -2.477010 1.364553 -0.082010 14 1 0 1.799988 3.322647 0.874098 15 16 0 3.897868 0.760483 -0.404701 16 8 0 3.763792 0.981985 -1.845817 17 8 0 3.298882 2.097577 0.433235 18 1 0 2.068489 3.076082 -0.901993 19 1 0 2.829199 -0.748299 1.126563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393256 0.000000 3 C 2.436993 1.409048 0.000000 4 C 2.808050 2.426620 1.404763 0.000000 5 C 2.415649 2.785183 2.428913 1.406296 0.000000 6 C 1.399982 2.417851 2.813402 2.434781 1.393485 7 H 4.014906 2.649350 2.150436 3.385859 4.534729 8 H 1.088806 2.155721 3.422425 3.896851 3.403008 9 H 2.150125 1.088824 2.165033 3.413124 3.873993 10 C 3.776549 2.482339 1.490570 2.545783 3.819823 11 C 4.310726 3.837499 2.565882 1.505226 2.479788 12 H 3.401581 3.874995 3.415526 2.163794 1.089825 13 H 2.161740 3.404647 3.901667 3.420192 2.156549 14 H 4.820899 4.529080 3.361517 2.179108 2.740538 15 S 5.196891 4.071236 2.786003 3.084354 4.473181 16 O 5.406130 4.410671 3.272214 3.442500 4.656181 17 O 5.121180 4.300135 2.896513 2.465560 3.725359 18 H 4.787748 4.404976 3.209756 2.162488 2.868434 19 H 4.192903 2.919379 2.135834 3.127297 4.342117 6 7 8 9 10 6 C 0.000000 7 H 4.789667 0.000000 8 H 2.161168 4.706075 0.000000 9 H 3.402423 2.442466 2.475910 0.000000 10 C 4.302462 1.108632 4.637779 2.667107 0.000000 11 C 3.779312 4.010634 5.399285 4.724996 3.053574 12 H 2.150759 5.486778 4.300712 4.963796 4.704873 13 H 1.088267 5.854582 2.490728 4.300983 5.390606 14 H 4.088495 4.947724 5.887463 5.463167 3.913311 15 S 5.362011 2.415165 6.165864 4.415021 1.822726 16 O 5.510480 2.860687 6.339126 4.778430 2.658396 17 O 4.891040 3.615609 6.186832 4.955424 2.639496 18 H 4.161703 4.467129 5.851275 5.292857 3.678457 19 H 4.773202 1.773382 4.983734 2.956216 1.109767 11 12 13 14 15 11 C 0.000000 12 H 2.653182 0.000000 13 H 4.636187 2.477409 0.000000 14 H 1.110993 2.583543 4.800103 0.000000 15 S 2.667151 5.060589 6.411560 3.549805 0.000000 16 O 3.058805 5.176438 6.496536 4.090619 1.464191 17 O 1.426867 4.041414 5.844974 1.985407 1.687821 18 H 1.111972 2.845163 4.925776 1.813115 2.992645 19 H 3.573449 5.210807 5.837863 4.206616 2.400676 16 17 18 19 16 O 0.000000 17 O 2.579683 0.000000 18 H 2.854838 2.062564 0.000000 19 H 3.564041 2.966533 4.395408 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 2.965171 -0.859641 0.124334 2 6 0 1.724277 -1.444555 -0.119018 3 6 0 0.562596 -0.654677 -0.228592 4 6 0 0.666821 0.739347 -0.090061 5 6 0 1.923816 1.319790 0.156343 6 6 0 3.066925 0.529859 0.261753 7 1 0 -0.771373 -2.324205 0.011368 8 1 0 3.854490 -1.482020 0.209501 9 1 0 1.651451 -2.525968 -0.222841 10 6 0 -0.724383 -1.349832 -0.515372 11 6 0 -0.510926 1.674601 -0.152669 12 1 0 2.005988 2.400724 0.268358 13 1 0 4.034434 0.990329 0.452069 14 1 0 -0.325482 2.529768 -0.837215 15 16 0 -2.205956 -0.383239 -0.076086 16 8 0 -2.262701 -0.306115 1.384970 17 8 0 -1.694221 1.097834 -0.703216 18 1 0 -0.756088 2.061429 0.860614 19 1 0 -0.788535 -1.581332 -1.598827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1613823 0.7337076 0.6124522 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 343.0083279414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000364 -0.000194 -0.000013 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780043683225E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9977 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 0.000001641 -0.000012600 -0.000009349 2 6 -0.000022982 -0.000000943 -0.000009233 3 6 -0.000000462 0.000124290 -0.000000204 4 6 0.000050996 -0.000076765 -0.000014812 5 6 -0.000002493 0.000026951 -0.000016901 6 6 -0.000016889 0.000002523 0.000006577 7 1 -0.000008944 0.000033924 -0.000008113 8 1 0.000004510 -0.000006420 0.000011058 9 1 0.000002438 -0.000010204 0.000000367 10 6 0.000079325 -0.000203466 0.000097751 11 6 -0.000170728 0.000095076 -0.000029074 12 1 -0.000009607 0.000009557 -0.000007570 13 1 0.000008811 0.000008616 -0.000007467 14 1 0.000033410 -0.000052471 0.000045508 15 16 -0.000156497 0.000101712 0.000126283 16 8 0.000012843 0.000048755 -0.000081625 17 8 0.000188393 -0.000111573 -0.000048344 18 1 0.000009735 -0.000029511 -0.000022212 19 1 -0.000003500 0.000052548 -0.000032640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203466 RMS 0.000065721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148174 RMS 0.000029887 Search for a local minimum. Step number 14 out of a maximum of 111 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 7 8 9 10 11 12 13 14 DE= -8.17D-07 DEPred=-5.02D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 2.36D-02 DXMaxT set to 2.21D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00354 0.00939 0.01484 0.01615 Eigenvalues --- 0.02027 0.02035 0.02082 0.02130 0.02135 Eigenvalues --- 0.02173 0.04255 0.05536 0.05794 0.06849 Eigenvalues --- 0.08132 0.10316 0.11533 0.12338 0.12499 Eigenvalues --- 0.15873 0.16000 0.16004 0.16009 0.16455 Eigenvalues --- 0.20747 0.21999 0.22429 0.22569 0.24275 Eigenvalues --- 0.24697 0.27631 0.32487 0.32559 0.32741 Eigenvalues --- 0.32894 0.33743 0.34792 0.34878 0.34970 Eigenvalues --- 0.35074 0.35719 0.40397 0.40921 0.43902 Eigenvalues --- 0.44835 0.45970 0.47213 0.51276 0.54336 Eigenvalues --- 1.05835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.66495953D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.11986 -2.56497 -0.29883 0.82340 -0.07946 Iteration 1 RMS(Cart)= 0.00712369 RMS(Int)= 0.00002996 Iteration 2 RMS(Cart)= 0.00003682 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00000 0.00013 0.00008 0.00021 2.63308 R2 2.64558 0.00002 -0.00020 0.00007 -0.00013 2.64545 R3 2.05754 0.00000 -0.00002 0.00001 0.00000 2.05754 R4 2.66272 0.00002 -0.00023 0.00000 -0.00023 2.66248 R5 2.05758 0.00001 -0.00001 0.00001 0.00000 2.05758 R6 2.65462 -0.00004 0.00019 0.00004 0.00022 2.65484 R7 2.81677 0.00005 -0.00032 0.00006 -0.00025 2.81651 R8 2.65751 0.00002 -0.00030 0.00015 -0.00015 2.65736 R9 2.84447 -0.00003 0.00003 0.00002 0.00005 2.84452 R10 2.63330 0.00000 0.00012 0.00008 0.00021 2.63351 R11 2.05947 0.00001 0.00001 0.00002 0.00002 2.05949 R12 2.05653 -0.00001 -0.00003 0.00003 -0.00001 2.05652 R13 2.09501 -0.00002 -0.00021 -0.00012 -0.00033 2.09468 R14 3.44445 0.00001 0.00004 0.00002 0.00005 3.44451 R15 2.09716 -0.00005 -0.00001 -0.00002 -0.00003 2.09713 R16 2.09947 -0.00001 0.00017 -0.00001 0.00016 2.09964 R17 2.69639 0.00008 -0.00058 0.00022 -0.00036 2.69603 R18 2.10132 0.00001 0.00005 -0.00001 0.00004 2.10136 R19 2.76692 0.00009 -0.00080 0.00005 -0.00075 2.76616 R20 3.18952 -0.00015 0.00042 -0.00005 0.00037 3.18989 A1 2.09273 0.00000 -0.00002 0.00001 -0.00001 2.09271 A2 2.09572 -0.00001 -0.00009 -0.00001 -0.00010 2.09563 A3 2.09473 0.00001 0.00011 0.00000 0.00011 2.09484 A4 2.10892 0.00001 0.00000 -0.00001 -0.00002 2.10890 A5 2.08655 0.00000 -0.00011 0.00003 -0.00007 2.08647 A6 2.08771 0.00000 0.00011 -0.00002 0.00009 2.08780 A7 2.07997 -0.00001 0.00002 0.00005 0.00008 2.08004 A8 2.05484 -0.00002 0.00063 0.00017 0.00083 2.05567 A9 2.14818 0.00003 -0.00065 -0.00023 -0.00090 2.14728 A10 2.08655 0.00002 -0.00004 -0.00003 -0.00007 2.08648 A11 2.15848 0.00001 0.00014 0.00014 0.00026 2.15874 A12 2.03779 -0.00003 -0.00010 -0.00011 -0.00019 2.03760 A13 2.10891 -0.00001 0.00004 -0.00002 0.00002 2.10892 A14 2.08838 0.00001 0.00008 0.00003 0.00012 2.08850 A15 2.08590 0.00000 -0.00012 -0.00002 -0.00014 2.08576 A16 2.08930 -0.00001 0.00000 0.00000 0.00000 2.08930 A17 2.09640 0.00001 0.00009 0.00001 0.00010 2.09651 A18 2.09748 -0.00001 -0.00010 -0.00001 -0.00011 2.09737 A19 1.93379 0.00000 0.00107 0.00012 0.00120 1.93499 A20 1.99120 -0.00009 -0.00158 -0.00047 -0.00207 1.98913 A21 1.91243 0.00004 0.00022 0.00010 0.00032 1.91276 A22 1.89349 0.00003 0.00023 0.00021 0.00045 1.89394 A23 1.85258 0.00001 -0.00017 0.00012 -0.00005 1.85254 A24 1.87436 0.00000 0.00029 -0.00004 0.00025 1.87461 A25 1.95335 0.00001 -0.00039 -0.00015 -0.00053 1.95282 A26 1.99738 -0.00001 0.00116 0.00034 0.00148 1.99887 A27 1.92917 -0.00001 -0.00001 -0.00014 -0.00015 1.92903 A28 1.78424 -0.00002 0.00007 0.00005 0.00013 1.78436 A29 1.90763 0.00004 -0.00052 0.00021 -0.00031 1.90732 A30 1.88534 -0.00001 -0.00037 -0.00030 -0.00067 1.88467 A31 1.87541 0.00005 0.00101 0.00009 0.00109 1.87650 A32 1.70051 0.00007 -0.00141 -0.00033 -0.00177 1.69874 A33 1.91378 -0.00002 0.00061 0.00006 0.00068 1.91446 A34 2.05192 -0.00005 0.00084 0.00044 0.00126 2.05318 D1 -0.00093 0.00000 0.00012 0.00001 0.00013 -0.00080 D2 -3.13937 0.00000 0.00005 0.00007 0.00011 -3.13926 D3 3.13862 0.00001 0.00007 0.00000 0.00007 3.13868 D4 0.00018 0.00000 -0.00001 0.00005 0.00005 0.00022 D5 0.00197 0.00000 0.00005 0.00007 0.00012 0.00209 D6 3.14139 -0.00001 -0.00004 -0.00004 -0.00008 3.14131 D7 -3.13757 0.00000 0.00010 0.00008 0.00019 -3.13739 D8 0.00185 -0.00001 0.00001 -0.00003 -0.00002 0.00183 D9 0.00065 0.00000 -0.00016 -0.00011 -0.00026 0.00039 D10 3.12177 0.00000 -0.00020 -0.00008 -0.00027 3.12149 D11 3.13909 0.00000 -0.00008 -0.00016 -0.00025 3.13884 D12 -0.02298 0.00001 -0.00012 -0.00013 -0.00026 -0.02323 D13 -0.00141 0.00000 0.00002 0.00012 0.00015 -0.00127 D14 -3.11277 0.00000 0.00001 0.00018 0.00020 -3.11257 D15 -3.12138 -0.00001 0.00005 0.00009 0.00014 -3.12124 D16 0.05046 0.00000 0.00004 0.00015 0.00019 0.05065 D17 0.64757 0.00002 -0.00848 -0.00285 -0.01132 0.63625 D18 2.79045 0.00000 -0.00850 -0.00283 -0.01133 2.77912 D19 -1.39084 -0.00002 -0.00904 -0.00313 -0.01217 -1.40301 D20 -2.51536 0.00003 -0.00851 -0.00281 -0.01132 -2.52668 D21 -0.37248 0.00001 -0.00854 -0.00280 -0.01132 -0.38381 D22 1.72942 -0.00002 -0.00907 -0.00310 -0.01217 1.71725 D23 0.00250 0.00000 0.00015 -0.00004 0.00010 0.00260 D24 -3.13703 0.00001 0.00020 0.00003 0.00023 -3.13680 D25 3.11591 0.00000 0.00016 -0.00010 0.00006 3.11597 D26 -0.02362 0.00000 0.00021 -0.00002 0.00019 -0.02343 D27 -2.28979 0.00004 0.00760 0.00258 0.01018 -2.27961 D28 -0.27042 0.00002 0.00819 0.00276 0.01096 -0.25946 D29 1.86266 -0.00001 0.00854 0.00251 0.01105 1.87372 D30 0.88126 0.00005 0.00759 0.00264 0.01023 0.89150 D31 2.90064 0.00002 0.00818 0.00282 0.01101 2.91165 D32 -1.24947 -0.00001 0.00853 0.00257 0.01110 -1.23837 D33 -0.00277 0.00000 -0.00019 -0.00005 -0.00024 -0.00301 D34 3.14099 0.00000 -0.00009 0.00005 -0.00004 3.14095 D35 3.13676 0.00000 -0.00024 -0.00013 -0.00037 3.13639 D36 -0.00266 0.00000 -0.00014 -0.00002 -0.00016 -0.00282 D37 -1.21239 0.00002 0.00765 0.00249 0.01014 -1.20225 D38 0.76613 0.00004 0.00803 0.00245 0.01048 0.77661 D39 0.95230 -0.00001 0.00811 0.00247 0.01058 0.96288 D40 2.93082 0.00001 0.00850 0.00243 0.01092 2.94174 D41 2.94774 0.00002 0.00818 0.00270 0.01088 2.95862 D42 -1.35692 0.00004 0.00856 0.00266 0.01122 -1.34570 D43 0.87882 -0.00001 -0.00688 -0.00258 -0.00947 0.86936 D44 2.99421 -0.00002 -0.00669 -0.00256 -0.00925 2.98496 D45 -1.27796 0.00001 -0.00738 -0.00242 -0.00980 -1.28776 D46 -1.06409 -0.00004 -0.00084 0.00009 -0.00074 -1.06483 D47 0.88330 0.00005 -0.00017 0.00006 -0.00011 0.88318 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.028311 0.001800 NO RMS Displacement 0.007126 0.001200 NO Predicted change in Energy=-3.178041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166553 -0.355198 -0.082590 2 6 0 0.154469 -0.796464 -0.041858 3 6 0 1.220788 0.121925 0.025947 4 6 0 0.938897 1.497970 0.052857 5 6 0 -0.397664 1.932975 0.010247 6 6 0 -1.445377 1.016392 -0.055187 7 1 0 2.700189 -1.337462 -0.529537 8 1 0 -1.980979 -1.075734 -0.137644 9 1 0 0.364767 -1.864521 -0.065687 10 6 0 2.605580 -0.425132 0.092864 11 6 0 1.998319 2.566692 0.088158 12 1 0 -0.618311 3.000119 0.026491 13 1 0 -2.475816 1.364954 -0.087100 14 1 0 1.804351 3.316036 0.885253 15 16 0 3.894811 0.758780 -0.415734 16 8 0 3.748811 0.977436 -1.855719 17 8 0 3.302457 2.096893 0.425674 18 1 0 2.063264 3.083896 -0.894087 19 1 0 2.832766 -0.736629 1.133491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393368 0.000000 3 C 2.436970 1.408926 0.000000 4 C 2.808112 2.426669 1.404880 0.000000 5 C 2.415687 2.785212 2.428897 1.406215 0.000000 6 C 1.399912 2.417878 2.813377 2.434820 1.393595 7 H 4.014511 2.647867 2.151046 3.388363 4.536939 8 H 1.088803 2.155761 3.422347 3.896911 3.403100 9 H 2.150183 1.088825 2.164980 3.413213 3.874022 10 C 3.776859 2.482737 1.490435 2.545143 3.819289 11 C 4.310802 3.837644 2.566187 1.505254 2.479598 12 H 3.401562 3.875037 3.415595 2.163803 1.089838 13 H 2.161738 3.404728 3.901639 3.420168 2.156581 14 H 4.820886 4.527063 3.358764 2.178820 2.743603 15 S 5.193201 4.068013 2.784074 3.082760 4.470519 16 O 5.392653 4.399558 3.265496 3.436457 4.646304 17 O 5.122806 4.301155 2.897176 2.466601 3.726976 18 H 4.787234 4.407606 3.213954 2.162422 2.863321 19 H 4.197487 2.925457 2.135940 3.122170 4.338680 6 7 8 9 10 6 C 0.000000 7 H 4.790757 0.000000 8 H 2.161171 4.704829 0.000000 9 H 3.402410 2.438676 2.475861 0.000000 10 C 4.302344 1.108458 4.638204 2.668000 0.000000 11 C 3.779288 4.014547 5.399358 4.725232 3.052835 12 H 2.150786 5.489647 4.300742 4.963836 4.704278 13 H 1.088264 5.855752 2.490858 4.301033 5.390490 14 H 4.090662 4.945624 5.887502 5.460298 3.907196 15 S 5.358542 2.415430 6.161792 4.411967 1.822755 16 O 5.497547 2.866552 6.324380 4.767881 2.659163 17 O 4.892917 3.615239 6.188505 4.956235 2.637615 18 H 4.157990 4.481850 5.850694 5.296978 3.685303 19 H 4.773735 1.773200 4.990282 2.966679 1.109752 11 12 13 14 15 11 C 0.000000 12 H 2.653002 0.000000 13 H 4.636031 2.477296 0.000000 14 H 1.111080 2.589704 4.803334 0.000000 15 S 2.668171 5.058403 6.407835 3.549951 0.000000 16 O 3.060819 5.167757 6.482605 4.094252 1.463791 17 O 1.426676 4.043216 5.846975 1.985408 1.688016 18 H 1.111991 2.836428 4.920289 1.813002 2.998259 19 H 3.563840 5.205639 5.838454 4.188479 2.400893 16 17 18 19 16 O 0.000000 17 O 2.580149 0.000000 18 H 2.864084 2.061928 0.000000 19 H 3.565464 2.958119 4.393134 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 2.962856 -0.860015 0.126109 2 6 0 1.722350 -1.444317 -0.121302 3 6 0 0.561407 -0.653958 -0.233626 4 6 0 0.665640 0.740016 -0.093415 5 6 0 1.922049 1.319733 0.157192 6 6 0 3.064692 0.529260 0.265023 7 1 0 -0.771423 -2.327359 -0.009376 8 1 0 3.851636 -1.482879 0.213299 9 1 0 1.649493 -2.525628 -0.226163 10 6 0 -0.725424 -1.347195 -0.524975 11 6 0 -0.511443 1.675988 -0.158404 12 1 0 2.004370 2.400507 0.270750 13 1 0 4.031751 0.989321 0.458568 14 1 0 -0.327025 2.526048 -0.849697 15 16 0 -2.204756 -0.384135 -0.070524 16 8 0 -2.250509 -0.310115 1.390678 17 8 0 -1.698353 1.098199 -0.699523 18 1 0 -0.752003 2.070706 0.852958 19 1 0 -0.792563 -1.566303 -1.610808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1573940 0.7347404 0.6134619 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 343.0473147376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000526 -0.000456 -0.000111 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780059259030E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9977 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 0.000047130 -0.000031620 -0.000007568 2 6 -0.000070243 -0.000006349 -0.000011467 3 6 -0.000061675 0.000147421 0.000001818 4 6 0.000094019 -0.000117125 -0.000018532 5 6 -0.000061535 0.000014536 -0.000019702 6 6 0.000025677 0.000037075 0.000005230 7 1 -0.000037411 0.000013286 -0.000019278 8 1 0.000003793 -0.000001670 0.000011698 9 1 0.000005726 -0.000007313 0.000000948 10 6 0.000132694 -0.000200433 0.000073938 11 6 -0.000263223 0.000166994 -0.000050446 12 1 -0.000003130 0.000002612 -0.000003482 13 1 0.000008939 0.000004692 -0.000004888 14 1 0.000044959 -0.000071731 0.000046701 15 16 -0.000146844 0.000136769 0.000406601 16 8 -0.000014209 0.000063018 -0.000325635 17 8 0.000285147 -0.000154712 -0.000031324 18 1 0.000016437 -0.000051957 -0.000028572 19 1 -0.000006251 0.000056507 -0.000026043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406601 RMS 0.000108228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331170 RMS 0.000048980 Search for a local minimum. Step number 15 out of a maximum of 111 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 7 8 9 10 11 12 13 14 15 DE= -1.56D-06 DEPred=-3.18D-07 R= 4.90D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 3.7093D+00 1.4950D-01 Trust test= 4.90D+00 RLast= 4.98D-02 DXMaxT set to 2.21D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00344 0.00899 0.01483 0.01615 Eigenvalues --- 0.02027 0.02034 0.02082 0.02128 0.02135 Eigenvalues --- 0.02173 0.04251 0.05415 0.05743 0.06832 Eigenvalues --- 0.08101 0.10405 0.11540 0.12309 0.12505 Eigenvalues --- 0.15864 0.16000 0.16004 0.16013 0.16269 Eigenvalues --- 0.20709 0.21997 0.22483 0.22647 0.24258 Eigenvalues --- 0.24695 0.25812 0.32509 0.32560 0.32766 Eigenvalues --- 0.32896 0.33305 0.34804 0.34879 0.34971 Eigenvalues --- 0.35074 0.35724 0.40416 0.40888 0.43855 Eigenvalues --- 0.44993 0.45965 0.47799 0.52278 0.52969 Eigenvalues --- 1.30806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.91966987D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.54791 -4.87651 1.31177 1.99524 -0.97842 Iteration 1 RMS(Cart)= 0.01081467 RMS(Int)= 0.00006777 Iteration 2 RMS(Cart)= 0.00008479 RMS(Int)= 0.00001150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00005 0.00016 -0.00015 0.00002 2.63310 R2 2.64545 0.00002 -0.00005 -0.00004 -0.00008 2.64536 R3 2.05754 0.00000 -0.00001 -0.00001 -0.00002 2.05752 R4 2.66248 0.00003 -0.00021 -0.00001 -0.00022 2.66227 R5 2.05758 0.00001 0.00003 -0.00002 0.00001 2.05759 R6 2.65484 -0.00007 0.00008 -0.00011 -0.00004 2.65480 R7 2.81651 0.00008 0.00007 -0.00021 -0.00014 2.81637 R8 2.65736 0.00004 0.00003 -0.00005 -0.00003 2.65733 R9 2.84452 -0.00002 -0.00005 0.00010 0.00005 2.84457 R10 2.63351 -0.00004 0.00018 -0.00015 0.00003 2.63354 R11 2.05949 0.00000 0.00005 -0.00005 0.00000 2.05949 R12 2.05652 -0.00001 -0.00001 -0.00001 -0.00002 2.05650 R13 2.09468 0.00000 -0.00047 0.00000 -0.00047 2.09421 R14 3.44451 0.00002 0.00021 -0.00001 0.00020 3.44471 R15 2.09713 -0.00004 -0.00023 0.00000 -0.00023 2.09690 R16 2.09964 -0.00002 0.00010 -0.00006 0.00003 2.09967 R17 2.69603 0.00016 0.00043 -0.00017 0.00026 2.69628 R18 2.10136 0.00000 0.00004 -0.00006 -0.00002 2.10134 R19 2.76616 0.00033 -0.00045 0.00016 -0.00028 2.76588 R20 3.18989 -0.00019 -0.00005 -0.00019 -0.00024 3.18965 A1 2.09271 0.00000 -0.00001 -0.00001 -0.00002 2.09269 A2 2.09563 0.00000 -0.00015 0.00007 -0.00008 2.09554 A3 2.09484 0.00000 0.00016 -0.00006 0.00011 2.09495 A4 2.10890 0.00000 -0.00004 -0.00008 -0.00013 2.10877 A5 2.08647 0.00001 -0.00001 0.00006 0.00006 2.08653 A6 2.08780 0.00000 0.00005 0.00002 0.00007 2.08788 A7 2.08004 0.00000 0.00013 0.00013 0.00026 2.08030 A8 2.05567 -0.00001 0.00096 0.00013 0.00112 2.05679 A9 2.14728 0.00001 -0.00108 -0.00026 -0.00137 2.14591 A10 2.08648 0.00001 -0.00006 -0.00011 -0.00016 2.08632 A11 2.15874 0.00003 0.00062 0.00022 0.00079 2.15953 A12 2.03760 -0.00004 -0.00056 -0.00011 -0.00063 2.03697 A13 2.10892 -0.00001 -0.00005 0.00001 -0.00004 2.10889 A14 2.08850 0.00001 0.00021 -0.00009 0.00013 2.08862 A15 2.08576 0.00000 -0.00017 0.00008 -0.00009 2.08567 A16 2.08930 0.00000 0.00002 0.00006 0.00008 2.08939 A17 2.09651 0.00001 0.00019 -0.00010 0.00008 2.09659 A18 2.09737 -0.00001 -0.00021 0.00004 -0.00017 2.09720 A19 1.93499 -0.00002 0.00116 0.00007 0.00124 1.93623 A20 1.98913 -0.00008 -0.00323 -0.00025 -0.00352 1.98561 A21 1.91276 0.00004 0.00057 -0.00009 0.00049 1.91325 A22 1.89394 0.00006 0.00093 0.00025 0.00119 1.89513 A23 1.85254 0.00002 0.00063 -0.00001 0.00062 1.85315 A24 1.87461 0.00000 0.00017 0.00005 0.00023 1.87484 A25 1.95282 0.00001 -0.00072 -0.00002 -0.00072 1.95209 A26 1.99887 0.00000 0.00183 0.00033 0.00212 2.00098 A27 1.92903 -0.00002 -0.00048 0.00023 -0.00024 1.92879 A28 1.78436 -0.00003 -0.00014 -0.00034 -0.00046 1.78390 A29 1.90732 0.00006 0.00069 0.00014 0.00083 1.90815 A30 1.88467 -0.00001 -0.00118 -0.00040 -0.00156 1.88311 A31 1.87650 0.00002 0.00143 -0.00010 0.00132 1.87782 A32 1.69874 0.00009 -0.00192 -0.00001 -0.00197 1.69677 A33 1.91446 -0.00001 0.00066 0.00045 0.00111 1.91557 A34 2.05318 -0.00007 0.00150 0.00035 0.00182 2.05500 D1 -0.00080 0.00000 0.00029 0.00013 0.00042 -0.00038 D2 -3.13926 0.00000 0.00038 -0.00010 0.00028 -3.13897 D3 3.13868 0.00001 0.00030 0.00014 0.00043 3.13912 D4 0.00022 0.00000 0.00039 -0.00009 0.00030 0.00052 D5 0.00209 0.00000 -0.00008 -0.00006 -0.00014 0.00195 D6 3.14131 0.00000 -0.00044 0.00012 -0.00032 3.14099 D7 -3.13739 0.00000 -0.00009 -0.00007 -0.00015 -3.13754 D8 0.00183 -0.00001 -0.00045 0.00011 -0.00034 0.00149 D9 0.00039 0.00000 -0.00015 -0.00010 -0.00025 0.00014 D10 3.12149 0.00000 0.00021 -0.00012 0.00008 3.12158 D11 3.13884 0.00000 -0.00024 0.00013 -0.00012 3.13873 D12 -0.02323 0.00001 0.00011 0.00011 0.00022 -0.02301 D13 -0.00127 0.00000 -0.00020 0.00001 -0.00019 -0.00146 D14 -3.11257 0.00000 -0.00031 -0.00010 -0.00041 -3.11297 D15 -3.12124 -0.00001 -0.00060 0.00002 -0.00058 -3.12182 D16 0.05065 0.00000 -0.00071 -0.00009 -0.00079 0.04985 D17 0.63625 0.00002 -0.01450 -0.00185 -0.01634 0.61991 D18 2.77912 0.00002 -0.01477 -0.00165 -0.01641 2.76271 D19 -1.40301 -0.00002 -0.01631 -0.00182 -0.01813 -1.42114 D20 -2.52668 0.00002 -0.01412 -0.00186 -0.01597 -2.54265 D21 -0.38381 0.00002 -0.01439 -0.00167 -0.01604 -0.39985 D22 1.71725 -0.00001 -0.01593 -0.00183 -0.01776 1.69949 D23 0.00260 0.00000 0.00041 0.00006 0.00047 0.00307 D24 -3.13680 0.00000 0.00059 -0.00011 0.00048 -3.13633 D25 3.11597 0.00000 0.00053 0.00017 0.00069 3.11666 D26 -0.02343 0.00000 0.00071 -0.00001 0.00070 -0.02273 D27 -2.27961 0.00005 0.01502 0.00237 0.01739 -2.26221 D28 -0.25946 0.00001 0.01556 0.00214 0.01770 -0.24175 D29 1.87372 -0.00002 0.01497 0.00204 0.01700 1.89072 D30 0.89150 0.00005 0.01490 0.00227 0.01718 0.90867 D31 2.91165 0.00001 0.01544 0.00204 0.01749 2.92913 D32 -1.23837 -0.00002 0.01485 0.00194 0.01679 -1.22158 D33 -0.00301 0.00000 -0.00027 -0.00003 -0.00031 -0.00332 D34 3.14095 0.00000 0.00009 -0.00022 -0.00012 3.14083 D35 3.13639 0.00000 -0.00045 0.00014 -0.00031 3.13608 D36 -0.00282 0.00000 -0.00009 -0.00004 -0.00013 -0.00295 D37 -1.20225 0.00001 0.01354 0.00096 0.01450 -1.18775 D38 0.77661 0.00004 0.01388 0.00141 0.01528 0.79189 D39 0.96288 -0.00003 0.01348 0.00106 0.01454 0.97743 D40 2.94174 0.00000 0.01382 0.00151 0.01532 2.95707 D41 2.95862 0.00002 0.01477 0.00120 0.01597 2.97459 D42 -1.34570 0.00005 0.01511 0.00165 0.01675 -1.32895 D43 0.86936 -0.00002 -0.01326 -0.00223 -0.01550 0.85386 D44 2.98496 -0.00003 -0.01325 -0.00231 -0.01557 2.96939 D45 -1.28776 0.00002 -0.01300 -0.00246 -0.01546 -1.30322 D46 -1.06483 -0.00002 -0.00090 0.00051 -0.00037 -1.06519 D47 0.88318 0.00004 0.00001 0.00052 0.00054 0.88372 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.043525 0.001800 NO RMS Displacement 0.010820 0.001200 NO Predicted change in Energy=-1.536369D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165196 -0.355078 -0.087641 2 6 0 0.155570 -0.796792 -0.043307 3 6 0 1.221766 0.121277 0.028295 4 6 0 0.940422 1.497417 0.055038 5 6 0 -0.395843 1.932848 0.008241 6 6 0 -1.443611 1.016556 -0.060606 7 1 0 2.700987 -1.345633 -0.510038 8 1 0 -1.979629 -1.075394 -0.145205 9 1 0 0.365658 -1.864898 -0.067133 10 6 0 2.606798 -0.424504 0.098875 11 6 0 1.999379 2.566485 0.094715 12 1 0 -0.616334 3.000032 0.023883 13 1 0 -2.473781 1.365576 -0.095627 14 1 0 1.811251 3.304997 0.903261 15 16 0 3.889768 0.756556 -0.432071 16 8 0 3.725778 0.970711 -1.870644 17 8 0 3.308043 2.096176 0.414092 18 1 0 2.055375 3.095866 -0.881562 19 1 0 2.838367 -0.719269 1.143274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393377 0.000000 3 C 2.436789 1.408812 0.000000 4 C 2.808152 2.426738 1.404860 0.000000 5 C 2.415720 2.785256 2.428755 1.406198 0.000000 6 C 1.399867 2.417832 2.813123 2.434792 1.393610 7 H 4.013351 2.645413 2.151679 3.391435 4.539538 8 H 1.088793 2.155708 3.422141 3.896941 3.403152 9 H 2.150230 1.088832 2.164929 3.413274 3.874073 10 C 3.777240 2.483412 1.490360 2.544113 3.818531 11 C 4.310837 3.838009 2.566737 1.505281 2.479125 12 H 3.401536 3.875077 3.415533 2.163865 1.089836 13 H 2.161738 3.404712 3.901372 3.420068 2.156482 14 H 4.820506 4.523489 3.353973 2.178342 2.748657 15 S 5.187197 4.063036 2.780962 3.079739 4.465870 16 O 5.372005 4.382877 3.255393 3.426934 4.630731 17 O 5.125451 4.303088 2.898555 2.468413 3.729633 18 H 4.786586 4.411884 3.220392 2.162263 2.855316 19 H 4.204319 2.934516 2.136140 3.114507 4.333837 6 7 8 9 10 6 C 0.000000 7 H 4.791620 0.000000 8 H 2.161186 4.702585 0.000000 9 H 3.402393 2.433015 2.475840 0.000000 10 C 4.302081 1.108208 4.638809 2.669270 0.000000 11 C 3.778966 4.020279 5.399384 4.725716 3.052047 12 H 2.150744 5.493132 4.300727 4.963883 4.703366 13 H 1.088252 5.856673 2.490979 4.301069 5.390223 14 H 4.093914 4.941397 5.887094 5.455202 3.897322 15 S 5.352618 2.416294 6.155335 4.407329 1.822860 16 O 5.477310 2.875221 6.302012 4.752235 2.660403 17 O 4.895828 3.615049 6.191215 4.957753 2.635325 18 H 4.152156 4.503527 5.850033 5.303548 3.695718 19 H 4.774699 1.773315 5.000009 2.981919 1.109631 11 12 13 14 15 11 C 0.000000 12 H 2.652346 0.000000 13 H 4.635469 2.477062 0.000000 14 H 1.111098 2.599900 4.808392 0.000000 15 S 2.669629 5.054309 6.401473 3.549352 0.000000 16 O 3.064243 5.153767 6.460738 4.099861 1.463641 17 O 1.426812 4.045981 5.850050 1.985176 1.687892 18 H 1.111980 2.822596 4.911705 1.813540 3.006562 19 H 3.549585 5.198192 5.839552 4.160204 2.401087 16 17 18 19 16 O 0.000000 17 O 2.580928 0.000000 18 H 2.878335 2.060893 0.000000 19 H 3.567525 2.946021 4.389567 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 2.959341 -0.860260 0.128410 2 6 0 1.719716 -1.443814 -0.125154 3 6 0 0.559714 -0.652834 -0.241324 4 6 0 0.663559 0.740878 -0.098441 5 6 0 1.918980 1.319745 0.158901 6 6 0 3.060912 0.528699 0.270196 7 1 0 -0.770745 -2.331761 -0.039321 8 1 0 3.847544 -1.483570 0.218131 9 1 0 1.646925 -2.524945 -0.231978 10 6 0 -0.726913 -1.343584 -0.539030 11 6 0 -0.512288 1.678153 -0.167506 12 1 0 2.001211 2.400251 0.275029 13 1 0 4.027168 0.988242 0.468843 14 1 0 -0.329845 2.519290 -0.870174 15 16 0 -2.202569 -0.385526 -0.062186 16 8 0 -2.231686 -0.316255 1.399525 17 8 0 -1.705115 1.098564 -0.693845 18 1 0 -0.746088 2.084887 0.840663 19 1 0 -0.798773 -1.544345 -1.627980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1511711 0.7363741 0.6150600 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 343.1073537749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000769 -0.000708 -0.000225 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780077726089E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 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 0.000037029 -0.000060448 -0.000004095 2 6 -0.000066975 -0.000035986 -0.000002795 3 6 -0.000039577 0.000079625 0.000003933 4 6 0.000104991 -0.000053349 -0.000009565 5 6 -0.000090434 0.000021641 -0.000007317 6 6 0.000014306 0.000070021 0.000005354 7 1 -0.000019427 -0.000005686 -0.000012401 8 1 -0.000006893 0.000001419 0.000002416 9 1 0.000008753 -0.000002606 -0.000001350 10 6 0.000091157 -0.000080929 0.000012388 11 6 -0.000164215 0.000113313 -0.000038722 12 1 0.000003812 0.000005286 -0.000001809 13 1 -0.000005361 -0.000002368 -0.000002982 14 1 0.000014095 -0.000032366 0.000022491 15 16 -0.000050694 0.000117071 0.000399171 16 8 -0.000033637 0.000034034 -0.000323680 17 8 0.000199398 -0.000153155 -0.000031899 18 1 0.000003716 -0.000031178 -0.000010194 19 1 -0.000000043 0.000015661 0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399171 RMS 0.000089212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326885 RMS 0.000041741 Search for a local minimum. Step number 16 out of a maximum of 111 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 7 8 9 10 11 12 13 14 15 16 DE= -1.85D-06 DEPred=-1.54D-07 R= 1.20D+01 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 3.7093D+00 2.2593D-01 Trust test= 1.20D+01 RLast= 7.53D-02 DXMaxT set to 2.21D+00 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00337 0.00893 0.01484 0.01616 Eigenvalues --- 0.02027 0.02034 0.02082 0.02125 0.02134 Eigenvalues --- 0.02173 0.04275 0.05244 0.05709 0.06778 Eigenvalues --- 0.07495 0.10423 0.11535 0.12256 0.12519 Eigenvalues --- 0.15758 0.16000 0.16004 0.16005 0.16228 Eigenvalues --- 0.20656 0.21991 0.22235 0.22657 0.23620 Eigenvalues --- 0.24383 0.24704 0.32438 0.32526 0.32762 Eigenvalues --- 0.32842 0.33136 0.34807 0.34877 0.34971 Eigenvalues --- 0.35075 0.35640 0.40372 0.40849 0.43771 Eigenvalues --- 0.44574 0.45943 0.47891 0.48301 0.53065 Eigenvalues --- 1.16173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.99490291D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64435 -0.96317 -0.40121 1.06900 -0.34897 Iteration 1 RMS(Cart)= 0.00340131 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 -0.00002 -0.00007 -0.00001 -0.00008 2.63302 R2 2.64536 0.00006 0.00008 0.00010 0.00018 2.64554 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66227 0.00005 0.00005 0.00009 0.00013 2.66240 R5 2.05759 0.00000 0.00002 -0.00001 0.00001 2.05761 R6 2.65480 -0.00001 -0.00014 0.00004 -0.00010 2.65470 R7 2.81637 0.00007 0.00009 0.00010 0.00019 2.81657 R8 2.65733 0.00007 0.00017 0.00007 0.00024 2.65757 R9 2.84457 -0.00001 0.00005 -0.00011 -0.00006 2.84451 R10 2.63354 -0.00002 -0.00005 -0.00004 -0.00010 2.63344 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05650 0.00000 0.00000 0.00002 0.00002 2.05651 R13 2.09421 0.00001 -0.00013 0.00003 -0.00011 2.09410 R14 3.44471 0.00002 0.00009 0.00005 0.00014 3.44485 R15 2.09690 0.00000 -0.00015 0.00006 -0.00010 2.09680 R16 2.09967 -0.00001 -0.00009 0.00005 -0.00004 2.09963 R17 2.69628 0.00013 0.00045 0.00008 0.00053 2.69681 R18 2.10134 -0.00001 -0.00003 -0.00004 -0.00007 2.10127 R19 2.76588 0.00033 0.00032 0.00008 0.00040 2.76629 R20 3.18965 -0.00014 -0.00042 -0.00022 -0.00064 3.18901 A1 2.09269 0.00000 -0.00001 0.00002 0.00001 2.09270 A2 2.09554 0.00000 0.00000 0.00005 0.00005 2.09559 A3 2.09495 -0.00001 0.00000 -0.00007 -0.00006 2.09489 A4 2.10877 -0.00001 -0.00008 -0.00001 -0.00008 2.10869 A5 2.08653 0.00001 0.00009 0.00005 0.00014 2.08667 A6 2.08788 0.00000 -0.00001 -0.00004 -0.00005 2.08782 A7 2.08030 0.00001 0.00014 -0.00002 0.00012 2.08042 A8 2.05679 0.00000 0.00025 0.00006 0.00029 2.05708 A9 2.14591 -0.00001 -0.00038 -0.00003 -0.00040 2.14551 A10 2.08632 0.00000 -0.00007 0.00002 -0.00005 2.08627 A11 2.15953 0.00002 0.00039 0.00005 0.00045 2.15998 A12 2.03697 -0.00002 -0.00031 -0.00007 -0.00039 2.03657 A13 2.10889 -0.00001 -0.00004 -0.00001 -0.00005 2.10884 A14 2.08862 0.00000 0.00003 -0.00005 -0.00002 2.08860 A15 2.08567 0.00001 0.00002 0.00006 0.00007 2.08575 A16 2.08939 0.00001 0.00005 0.00000 0.00006 2.08944 A17 2.09659 -0.00001 0.00000 -0.00006 -0.00006 2.09653 A18 2.09720 0.00000 -0.00005 0.00006 0.00001 2.09721 A19 1.93623 -0.00001 0.00007 0.00011 0.00017 1.93640 A20 1.98561 -0.00003 -0.00117 -0.00005 -0.00120 1.98441 A21 1.91325 0.00001 0.00015 0.00008 0.00023 1.91347 A22 1.89513 0.00003 0.00056 -0.00010 0.00045 1.89558 A23 1.85315 0.00001 0.00052 -0.00012 0.00040 1.85355 A24 1.87484 0.00000 -0.00001 0.00007 0.00006 1.87490 A25 1.95209 0.00000 -0.00012 -0.00018 -0.00030 1.95179 A26 2.00098 -0.00001 0.00051 0.00008 0.00060 2.00159 A27 1.92879 -0.00001 -0.00008 -0.00001 -0.00009 1.92870 A28 1.78390 -0.00001 -0.00046 0.00016 -0.00031 1.78360 A29 1.90815 0.00003 0.00086 -0.00009 0.00077 1.90892 A30 1.88311 0.00000 -0.00071 0.00005 -0.00066 1.88245 A31 1.87782 -0.00002 0.00023 -0.00014 0.00009 1.87792 A32 1.69677 0.00005 -0.00022 -0.00003 -0.00023 1.69654 A33 1.91557 0.00001 0.00032 0.00020 0.00052 1.91609 A34 2.05500 -0.00002 0.00040 0.00036 0.00077 2.05577 D1 -0.00038 0.00000 0.00022 -0.00009 0.00013 -0.00025 D2 -3.13897 0.00000 0.00015 0.00008 0.00023 -3.13874 D3 3.13912 0.00000 0.00027 -0.00015 0.00012 3.13923 D4 0.00052 0.00000 0.00019 0.00002 0.00022 0.00074 D5 0.00195 0.00000 -0.00020 0.00006 -0.00014 0.00182 D6 3.14099 0.00000 -0.00020 -0.00009 -0.00028 3.14071 D7 -3.13754 0.00000 -0.00024 0.00012 -0.00012 -3.13767 D8 0.00149 0.00000 -0.00024 -0.00003 -0.00026 0.00123 D9 0.00014 0.00000 0.00000 0.00006 0.00006 0.00020 D10 3.12158 0.00000 0.00025 0.00023 0.00048 3.12206 D11 3.13873 0.00000 0.00007 -0.00011 -0.00004 3.13869 D12 -0.02301 0.00000 0.00032 0.00005 0.00038 -0.02264 D13 -0.00146 0.00000 -0.00024 -0.00001 -0.00025 -0.00170 D14 -3.11297 0.00001 -0.00041 -0.00010 -0.00051 -3.11348 D15 -3.12182 0.00000 -0.00051 -0.00018 -0.00070 -3.12251 D16 0.04985 0.00000 -0.00068 -0.00027 -0.00096 0.04890 D17 0.61991 0.00001 -0.00415 -0.00037 -0.00452 0.61539 D18 2.76271 0.00001 -0.00423 -0.00045 -0.00468 2.75803 D19 -1.42114 0.00000 -0.00492 -0.00033 -0.00525 -1.42639 D20 -2.54265 0.00001 -0.00388 -0.00020 -0.00408 -2.54673 D21 -0.39985 0.00002 -0.00396 -0.00028 -0.00424 -0.40409 D22 1.69949 0.00000 -0.00465 -0.00016 -0.00481 1.69468 D23 0.00307 0.00000 0.00026 -0.00002 0.00025 0.00332 D24 -3.13633 0.00000 0.00020 0.00012 0.00032 -3.13600 D25 3.11666 0.00000 0.00043 0.00007 0.00051 3.11717 D26 -0.02273 0.00000 0.00038 0.00020 0.00058 -0.02215 D27 -2.26221 0.00002 0.00566 0.00083 0.00649 -2.25573 D28 -0.24175 0.00001 0.00532 0.00096 0.00628 -0.23547 D29 1.89072 -0.00001 0.00470 0.00107 0.00578 1.89649 D30 0.90867 0.00002 0.00549 0.00074 0.00623 0.91490 D31 2.92913 0.00001 0.00515 0.00087 0.00602 2.93515 D32 -1.22158 -0.00001 0.00453 0.00098 0.00551 -1.21607 D33 -0.00332 0.00000 -0.00004 -0.00001 -0.00005 -0.00337 D34 3.14083 0.00000 -0.00005 0.00014 0.00009 3.14093 D35 3.13608 0.00000 0.00002 -0.00014 -0.00013 3.13596 D36 -0.00295 0.00000 0.00001 0.00000 0.00002 -0.00293 D37 -1.18775 -0.00001 0.00371 0.00001 0.00372 -1.18403 D38 0.79189 0.00002 0.00403 0.00018 0.00422 0.79611 D39 0.97743 -0.00002 0.00340 0.00005 0.00344 0.98087 D40 2.95707 0.00001 0.00372 0.00022 0.00394 2.96101 D41 2.97459 0.00000 0.00427 -0.00011 0.00416 2.97876 D42 -1.32895 0.00003 0.00459 0.00006 0.00466 -1.32429 D43 0.85386 -0.00001 -0.00471 -0.00087 -0.00558 0.84828 D44 2.96939 -0.00001 -0.00489 -0.00095 -0.00583 2.96356 D45 -1.30322 0.00001 -0.00442 -0.00095 -0.00537 -1.30859 D46 -1.06519 -0.00001 0.00012 0.00033 0.00045 -1.06474 D47 0.88372 0.00000 0.00037 0.00022 0.00060 0.88431 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.013350 0.001800 NO RMS Displacement 0.003402 0.001200 NO Predicted change in Energy=-9.502081D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164775 -0.355076 -0.088986 2 6 0 0.155843 -0.796958 -0.043328 3 6 0 1.222076 0.121101 0.029236 4 6 0 0.940957 1.497238 0.055664 5 6 0 -0.395317 1.932878 0.007294 6 6 0 -1.443048 1.016694 -0.062500 7 1 0 2.701101 -1.347868 -0.504681 8 1 0 -1.979301 -1.075245 -0.147172 9 1 0 0.365954 -1.865071 -0.066946 10 6 0 2.607296 -0.424383 0.100608 11 6 0 1.999546 2.566567 0.096933 12 1 0 -0.615655 3.000103 0.022384 13 1 0 -2.473155 1.365792 -0.098823 14 1 0 1.813380 3.301067 0.909547 15 16 0 3.888183 0.756072 -0.436928 16 8 0 3.718713 0.968357 -1.875360 17 8 0 3.309931 2.096126 0.410252 18 1 0 2.052646 3.099913 -0.877304 19 1 0 2.840392 -0.714380 1.145947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393332 0.000000 3 C 2.436756 1.408883 0.000000 4 C 2.808219 2.426837 1.404806 0.000000 5 C 2.415795 2.785380 2.428781 1.406325 0.000000 6 C 1.399961 2.417882 2.813075 2.434823 1.393557 7 H 4.012909 2.644748 2.151848 3.392157 4.540178 8 H 1.088799 2.155705 3.422160 3.897014 3.403184 9 H 2.150280 1.088839 2.164965 3.413324 3.874204 10 C 3.777468 2.483778 1.490463 2.543882 3.818517 11 C 4.310856 3.838256 2.566972 1.505250 2.478904 12 H 3.401640 3.875203 3.415546 2.163966 1.089837 13 H 2.161791 3.404731 3.901332 3.420132 2.156445 14 H 4.820151 4.522081 3.352130 2.178081 2.750336 15 S 5.185373 4.061673 2.780040 3.078655 4.464368 16 O 5.365731 4.377982 3.252465 3.424106 4.626006 17 O 5.126463 4.303946 2.899144 2.469097 3.730669 18 H 4.786459 4.413500 3.222574 2.162140 2.852545 19 H 4.206604 2.937345 2.136356 3.112527 4.332934 6 7 8 9 10 6 C 0.000000 7 H 4.791727 0.000000 8 H 2.161238 4.701947 0.000000 9 H 3.402511 2.431465 2.475981 0.000000 10 C 4.302161 1.108151 4.639169 2.669694 0.000000 11 C 3.778752 4.022054 5.399407 4.725980 3.052074 12 H 2.150742 5.493953 4.300783 4.964016 4.703258 13 H 1.088260 5.856757 2.490961 4.301166 5.390313 14 H 4.094821 4.939705 5.886696 5.453216 3.894055 15 S 5.350714 2.416675 6.153458 4.406061 1.822935 16 O 5.471067 2.877359 6.295261 4.747597 2.660719 17 O 4.896884 3.615090 6.192277 4.958407 2.634871 18 H 4.150130 4.510221 5.849926 5.305909 3.699272 19 H 4.775438 1.773494 5.003180 2.986308 1.109579 11 12 13 14 15 11 C 0.000000 12 H 2.651940 0.000000 13 H 4.635216 2.477089 0.000000 14 H 1.111076 2.603430 4.810040 0.000000 15 S 2.670178 5.052840 6.399429 3.548916 0.000000 16 O 3.065902 5.149385 6.453935 4.102138 1.463856 17 O 1.427093 4.046955 5.851208 1.985156 1.687553 18 H 1.111942 2.817664 4.908776 1.813987 3.009438 19 H 3.545710 5.196540 5.840406 4.151440 2.401164 16 17 18 19 16 O 0.000000 17 O 2.581277 0.000000 18 H 2.883648 2.060620 0.000000 19 H 3.568102 2.942900 4.388954 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 2.958308 -0.860327 0.128960 2 6 0 1.719060 -1.443683 -0.126648 3 6 0 0.559226 -0.652480 -0.243849 4 6 0 0.662851 0.741095 -0.100000 5 6 0 1.918015 1.319791 0.159661 6 6 0 3.059694 0.528615 0.271964 7 1 0 -0.770458 -2.332927 -0.047664 8 1 0 3.846438 -1.483651 0.219371 9 1 0 1.646240 -2.524746 -0.234209 10 6 0 -0.727464 -1.342648 -0.543140 11 6 0 -0.512398 1.678957 -0.170578 12 1 0 2.000052 2.400199 0.276849 13 1 0 4.025685 0.987927 0.472475 14 1 0 -0.330589 2.516678 -0.877444 15 16 0 -2.201861 -0.385812 -0.059704 16 8 0 -2.225874 -0.318413 1.402402 17 8 0 -1.707431 1.098680 -0.691889 18 1 0 -0.743978 2.089716 0.836429 19 1 0 -0.800932 -1.538266 -1.632866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490558 0.7368541 0.6155333 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 343.1192700799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 -0.000224 -0.000075 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082171194E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9977 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 0.000029691 -0.000022141 0.000002728 2 6 -0.000026002 0.000002809 -0.000004422 3 6 0.000003026 0.000019777 -0.000002190 4 6 0.000029641 -0.000038261 0.000003840 5 6 -0.000039087 -0.000011932 -0.000004311 6 6 0.000017958 0.000031479 -0.000000902 7 1 -0.000001170 -0.000000623 0.000002288 8 1 -0.000003276 0.000004569 -0.000000601 9 1 0.000004620 0.000004253 0.000001609 10 6 -0.000009772 0.000008140 -0.000004024 11 6 -0.000012496 0.000016062 -0.000009621 12 1 0.000004652 0.000000249 0.000001721 13 1 -0.000002756 -0.000006062 0.000001884 14 1 0.000004182 0.000001293 0.000001627 15 16 -0.000016004 0.000066984 0.000145601 16 8 -0.000015913 0.000002965 -0.000110033 17 8 0.000033502 -0.000073016 -0.000030545 18 1 0.000003853 -0.000002434 0.000003996 19 1 -0.000004650 -0.000004109 0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145601 RMS 0.000030917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110394 RMS 0.000014926 Search for a local minimum. Step number 17 out of a maximum of 111 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 7 8 9 10 11 12 13 14 15 16 17 DE= -4.45D-07 DEPred=-9.50D-08 R= 4.68D+00 Trust test= 4.68D+00 RLast= 2.34D-02 DXMaxT set to 2.21D+00 ITU= 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00321 0.00968 0.01485 0.01617 Eigenvalues --- 0.02028 0.02035 0.02086 0.02125 0.02134 Eigenvalues --- 0.02172 0.04318 0.05140 0.05688 0.06438 Eigenvalues --- 0.06946 0.10390 0.11537 0.12190 0.12559 Eigenvalues --- 0.15668 0.15926 0.16000 0.16004 0.16026 Eigenvalues --- 0.20283 0.21286 0.22002 0.22549 0.23250 Eigenvalues --- 0.24294 0.24715 0.31815 0.32518 0.32761 Eigenvalues --- 0.32796 0.33321 0.34810 0.34873 0.34970 Eigenvalues --- 0.35075 0.35494 0.36067 0.40431 0.41021 Eigenvalues --- 0.43920 0.45044 0.45987 0.48226 0.54066 Eigenvalues --- 0.86378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.25055355D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18555 -0.07213 -0.43276 0.51121 -0.19188 Iteration 1 RMS(Cart)= 0.00032478 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63302 -0.00003 -0.00006 -0.00002 -0.00008 2.63293 R2 2.64554 0.00001 0.00004 0.00003 0.00007 2.64561 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66240 0.00000 0.00003 0.00000 0.00003 2.66244 R5 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 R6 2.65470 -0.00003 -0.00006 -0.00003 -0.00009 2.65461 R7 2.81657 -0.00002 0.00005 -0.00008 -0.00003 2.81654 R8 2.65757 0.00002 0.00005 0.00005 0.00010 2.65767 R9 2.84451 0.00000 -0.00002 0.00004 0.00002 2.84453 R10 2.63344 -0.00002 -0.00007 -0.00001 -0.00008 2.63336 R11 2.05949 0.00000 -0.00001 0.00001 0.00000 2.05949 R12 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R13 2.09410 0.00000 0.00001 -0.00002 -0.00001 2.09410 R14 3.44485 0.00000 0.00003 -0.00001 0.00002 3.44487 R15 2.09680 0.00000 -0.00001 0.00000 -0.00001 2.09679 R16 2.09963 0.00000 -0.00003 0.00002 -0.00001 2.09962 R17 2.69681 0.00001 0.00015 -0.00003 0.00011 2.69693 R18 2.10127 0.00000 -0.00002 -0.00001 -0.00003 2.10124 R19 2.76629 0.00011 0.00018 0.00004 0.00022 2.76650 R20 3.18901 -0.00008 -0.00017 -0.00014 -0.00031 3.18870 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09559 0.00001 0.00003 0.00003 0.00006 2.09565 A3 2.09489 -0.00001 -0.00003 -0.00003 -0.00006 2.09483 A4 2.10869 0.00000 -0.00003 0.00001 -0.00002 2.10867 A5 2.08667 0.00001 0.00004 0.00003 0.00007 2.08674 A6 2.08782 -0.00001 -0.00002 -0.00003 -0.00005 2.08777 A7 2.08042 0.00001 0.00003 0.00001 0.00004 2.08046 A8 2.05708 0.00000 0.00001 -0.00001 -0.00001 2.05707 A9 2.14551 0.00000 -0.00004 0.00000 -0.00004 2.14548 A10 2.08627 0.00000 -0.00002 -0.00001 -0.00003 2.08624 A11 2.15998 0.00000 0.00009 -0.00001 0.00009 2.16008 A12 2.03657 0.00000 -0.00008 0.00002 -0.00007 2.03651 A13 2.10884 0.00000 -0.00001 0.00000 -0.00001 2.10883 A14 2.08860 0.00000 -0.00002 -0.00002 -0.00004 2.08855 A15 2.08575 0.00001 0.00004 0.00002 0.00006 2.08580 A16 2.08944 0.00000 0.00002 -0.00001 0.00001 2.08945 A17 2.09653 -0.00001 -0.00003 -0.00003 -0.00007 2.09646 A18 2.09721 0.00001 0.00001 0.00005 0.00006 2.09727 A19 1.93640 0.00000 -0.00007 0.00004 -0.00004 1.93636 A20 1.98441 0.00000 -0.00008 -0.00005 -0.00012 1.98429 A21 1.91347 0.00000 0.00000 0.00001 0.00001 1.91348 A22 1.89558 0.00000 0.00011 -0.00005 0.00006 1.89563 A23 1.85355 0.00000 0.00008 -0.00005 0.00004 1.85359 A24 1.87490 0.00000 -0.00002 0.00009 0.00007 1.87497 A25 1.95179 0.00001 -0.00003 0.00004 0.00001 1.95179 A26 2.00159 -0.00001 0.00003 -0.00002 0.00003 2.00161 A27 1.92870 0.00000 -0.00001 0.00004 0.00004 1.92873 A28 1.78360 0.00000 -0.00009 0.00001 -0.00008 1.78352 A29 1.90892 0.00000 0.00021 -0.00007 0.00014 1.90906 A30 1.88245 0.00000 -0.00012 -0.00002 -0.00013 1.88231 A31 1.87792 -0.00002 -0.00010 -0.00005 -0.00015 1.87776 A32 1.69654 0.00001 0.00009 -0.00003 0.00007 1.69661 A33 1.91609 0.00001 0.00010 0.00006 0.00016 1.91625 A34 2.05577 0.00000 0.00010 0.00004 0.00015 2.05592 D1 -0.00025 0.00000 0.00002 0.00002 0.00004 -0.00020 D2 -3.13874 0.00000 0.00002 -0.00004 -0.00002 -3.13876 D3 3.13923 0.00000 0.00003 0.00002 0.00005 3.13928 D4 0.00074 0.00000 0.00003 -0.00005 -0.00001 0.00073 D5 0.00182 0.00000 -0.00002 -0.00001 -0.00003 0.00178 D6 3.14071 0.00000 -0.00002 0.00004 0.00002 3.14073 D7 -3.13767 0.00000 -0.00003 -0.00001 -0.00004 -3.13770 D8 0.00123 0.00000 -0.00003 0.00004 0.00001 0.00124 D9 0.00020 0.00000 0.00001 -0.00001 0.00000 0.00019 D10 3.12206 0.00000 0.00008 -0.00007 0.00001 3.12206 D11 3.13869 0.00000 0.00000 0.00005 0.00006 3.13875 D12 -0.02264 0.00000 0.00008 -0.00001 0.00007 -0.02257 D13 -0.00170 0.00000 -0.00003 -0.00001 -0.00004 -0.00175 D14 -3.11348 0.00000 -0.00009 -0.00002 -0.00010 -3.11359 D15 -3.12251 0.00000 -0.00011 0.00006 -0.00006 -3.12257 D16 0.04890 0.00000 -0.00017 0.00005 -0.00012 0.04878 D17 0.61539 0.00000 -0.00021 -0.00008 -0.00029 0.61510 D18 2.75803 0.00000 -0.00019 -0.00014 -0.00034 2.75769 D19 -1.42639 0.00000 -0.00027 -0.00005 -0.00032 -1.42671 D20 -2.54673 0.00000 -0.00013 -0.00015 -0.00028 -2.54701 D21 -0.40409 0.00000 -0.00011 -0.00021 -0.00032 -0.40442 D22 1.69468 0.00000 -0.00019 -0.00012 -0.00031 1.69437 D23 0.00332 0.00000 0.00003 0.00002 0.00005 0.00337 D24 -3.13600 0.00000 0.00001 -0.00002 -0.00001 -3.13602 D25 3.11717 0.00000 0.00008 0.00003 0.00011 3.11728 D26 -0.02215 0.00000 0.00007 -0.00002 0.00005 -0.02210 D27 -2.25573 0.00000 0.00067 0.00011 0.00078 -2.25495 D28 -0.23547 0.00000 0.00055 0.00014 0.00070 -0.23477 D29 1.89649 0.00000 0.00042 0.00014 0.00057 1.89706 D30 0.91490 0.00000 0.00061 0.00011 0.00072 0.91561 D31 2.93515 0.00000 0.00050 0.00014 0.00064 2.93579 D32 -1.21607 0.00000 0.00037 0.00014 0.00051 -1.21556 D33 -0.00337 0.00000 0.00000 -0.00001 -0.00001 -0.00338 D34 3.14093 0.00000 0.00000 -0.00006 -0.00006 3.14086 D35 3.13596 0.00000 0.00002 0.00003 0.00005 3.13601 D36 -0.00293 0.00000 0.00001 -0.00002 0.00000 -0.00294 D37 -1.18403 -0.00001 -0.00002 0.00016 0.00014 -1.18389 D38 0.79611 0.00001 0.00011 0.00019 0.00030 0.79641 D39 0.98087 -0.00001 -0.00009 0.00014 0.00005 0.98092 D40 2.96101 0.00001 0.00003 0.00018 0.00021 2.96122 D41 2.97876 0.00000 0.00005 0.00011 0.00016 2.97892 D42 -1.32429 0.00001 0.00017 0.00015 0.00032 -1.32397 D43 0.84828 0.00000 -0.00059 -0.00011 -0.00070 0.84758 D44 2.96356 0.00000 -0.00067 -0.00006 -0.00073 2.96283 D45 -1.30859 0.00000 -0.00052 -0.00014 -0.00066 -1.30925 D46 -1.06474 0.00000 0.00026 -0.00006 0.00019 -1.06455 D47 0.88431 -0.00001 0.00022 -0.00012 0.00010 0.88441 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-3.164016D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4639 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.6876 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0687 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0282 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8192 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5571 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6235 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1993 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8617 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9288 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5345 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7579 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.687 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8275 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6679 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5045 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7163 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1221 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1614 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9475 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6983 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6338 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.6086 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.2008 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.4237 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8293 -DE/DX = 0.0 ! ! A26 A(4,11,17) 114.6824 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5062 -DE/DX = 0.0 ! ! A28 A(14,11,17) 102.1927 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.373 -DE/DX = 0.0 ! ! A30 A(17,11,18) 107.8562 -DE/DX = 0.0 ! ! A31 A(10,15,16) 107.5967 -DE/DX = 0.0 ! ! A32 A(10,15,17) 97.2046 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7839 -DE/DX = 0.0 ! ! A34 A(11,17,15) 117.7869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0141 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8366 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8649 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0424 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.104 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9493 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.775 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0703 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0114 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8806 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8337 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.297 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0977 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3895 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9067 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8015 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2592 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 158.0232 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.7259 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9168 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.1528 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.0981 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1901 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6798 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6006 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2692 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2437 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -13.4915 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.6611 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4197 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 168.1719 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6756 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.193 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9618 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.677 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1681 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -67.8397 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 45.6139 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 56.1998 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 169.6534 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) 170.6702 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -75.8762 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) 48.6026 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) 169.7993 -DE/DX = 0.0 ! ! D45 D(18,11,17,15) -74.9769 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) -61.0053 -DE/DX = 0.0 ! ! D47 D(16,15,17,11) 50.6675 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164775 -0.355076 -0.088986 2 6 0 0.155843 -0.796958 -0.043328 3 6 0 1.222076 0.121101 0.029236 4 6 0 0.940957 1.497238 0.055664 5 6 0 -0.395317 1.932878 0.007294 6 6 0 -1.443048 1.016694 -0.062500 7 1 0 2.701101 -1.347868 -0.504681 8 1 0 -1.979301 -1.075245 -0.147172 9 1 0 0.365954 -1.865071 -0.066946 10 6 0 2.607296 -0.424383 0.100608 11 6 0 1.999546 2.566567 0.096933 12 1 0 -0.615655 3.000103 0.022384 13 1 0 -2.473155 1.365792 -0.098823 14 1 0 1.813380 3.301067 0.909547 15 16 0 3.888183 0.756072 -0.436928 16 8 0 3.718713 0.968357 -1.875360 17 8 0 3.309931 2.096126 0.410252 18 1 0 2.052646 3.099913 -0.877304 19 1 0 2.840392 -0.714380 1.145947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393332 0.000000 3 C 2.436756 1.408883 0.000000 4 C 2.808219 2.426837 1.404806 0.000000 5 C 2.415795 2.785380 2.428781 1.406325 0.000000 6 C 1.399961 2.417882 2.813075 2.434823 1.393557 7 H 4.012909 2.644748 2.151848 3.392157 4.540178 8 H 1.088799 2.155705 3.422160 3.897014 3.403184 9 H 2.150280 1.088839 2.164965 3.413324 3.874204 10 C 3.777468 2.483778 1.490463 2.543882 3.818517 11 C 4.310856 3.838256 2.566972 1.505250 2.478904 12 H 3.401640 3.875203 3.415546 2.163966 1.089837 13 H 2.161791 3.404731 3.901332 3.420132 2.156445 14 H 4.820151 4.522081 3.352130 2.178081 2.750336 15 S 5.185373 4.061673 2.780040 3.078655 4.464368 16 O 5.365731 4.377982 3.252465 3.424106 4.626006 17 O 5.126463 4.303946 2.899144 2.469097 3.730669 18 H 4.786459 4.413500 3.222574 2.162140 2.852545 19 H 4.206604 2.937345 2.136356 3.112527 4.332934 6 7 8 9 10 6 C 0.000000 7 H 4.791727 0.000000 8 H 2.161238 4.701947 0.000000 9 H 3.402511 2.431465 2.475981 0.000000 10 C 4.302161 1.108151 4.639169 2.669694 0.000000 11 C 3.778752 4.022054 5.399407 4.725980 3.052074 12 H 2.150742 5.493953 4.300783 4.964016 4.703258 13 H 1.088260 5.856757 2.490961 4.301166 5.390313 14 H 4.094821 4.939705 5.886696 5.453216 3.894055 15 S 5.350714 2.416675 6.153458 4.406061 1.822935 16 O 5.471067 2.877359 6.295261 4.747597 2.660719 17 O 4.896884 3.615090 6.192277 4.958407 2.634871 18 H 4.150130 4.510221 5.849926 5.305909 3.699272 19 H 4.775438 1.773494 5.003180 2.986308 1.109579 11 12 13 14 15 11 C 0.000000 12 H 2.651940 0.000000 13 H 4.635216 2.477089 0.000000 14 H 1.111076 2.603430 4.810040 0.000000 15 S 2.670178 5.052840 6.399429 3.548916 0.000000 16 O 3.065902 5.149385 6.453935 4.102138 1.463856 17 O 1.427093 4.046955 5.851208 1.985156 1.687553 18 H 1.111942 2.817664 4.908776 1.813987 3.009438 19 H 3.545710 5.196540 5.840406 4.151440 2.401164 16 17 18 19 16 O 0.000000 17 O 2.581277 0.000000 18 H 2.883648 2.060620 0.000000 19 H 3.568102 2.942900 4.388954 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 2.958308 -0.860327 0.128960 2 6 0 1.719060 -1.443683 -0.126648 3 6 0 0.559226 -0.652480 -0.243849 4 6 0 0.662851 0.741095 -0.100000 5 6 0 1.918015 1.319791 0.159661 6 6 0 3.059694 0.528615 0.271964 7 1 0 -0.770458 -2.332927 -0.047664 8 1 0 3.846438 -1.483651 0.219371 9 1 0 1.646240 -2.524746 -0.234209 10 6 0 -0.727464 -1.342648 -0.543140 11 6 0 -0.512398 1.678957 -0.170578 12 1 0 2.000052 2.400199 0.276849 13 1 0 4.025685 0.987927 0.472475 14 1 0 -0.330589 2.516678 -0.877444 15 16 0 -2.201861 -0.385812 -0.059704 16 8 0 -2.225874 -0.318413 1.402402 17 8 0 -1.707431 1.098680 -0.691889 18 1 0 -0.743978 2.089716 0.836429 19 1 0 -0.800932 -1.538266 -1.632866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490558 0.7368541 0.6155333 ********************************************************************** 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 -- -1.16464 -1.10358 -1.06583 -1.00319 -0.98077 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61639 -0.59019 -0.58771 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53533 -0.52653 -0.51516 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46804 -0.45091 -0.44572 -0.40967 Alpha occ. eigenvalues -- -0.39664 -0.35902 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02674 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11164 0.12331 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26679 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16464 -1.10358 -1.06583 -1.00319 -0.98077 1 1 C 1S 0.02542 0.32908 -0.16896 -0.08303 0.39497 2 1PX -0.01641 -0.10606 0.03768 -0.05665 -0.02485 3 1PY 0.00576 0.07174 -0.02731 -0.10688 0.01215 4 1PZ -0.00191 -0.01119 0.00360 -0.01927 -0.00332 5 2 C 1S 0.05626 0.33986 -0.14668 0.22390 0.23068 6 1PX -0.02781 0.00072 -0.02551 -0.14497 0.14620 7 1PY 0.02131 0.12816 -0.03655 -0.00815 0.01162 8 1PZ -0.00120 0.01064 -0.00839 -0.02595 0.02451 9 3 C 1S 0.15929 0.36013 -0.04326 0.37758 -0.14109 10 1PX -0.05296 0.10710 -0.06765 -0.08013 0.09553 11 1PY 0.01733 0.05706 0.05004 -0.14390 -0.13097 12 1PZ 0.00121 0.01811 -0.01158 -0.03327 0.00314 13 4 C 1S 0.13457 0.37709 0.08381 -0.08714 -0.40043 14 1PX -0.04683 0.08865 -0.12529 -0.08308 0.03687 15 1PY -0.02764 -0.06021 0.06364 -0.18457 -0.07269 16 1PZ -0.00420 0.00772 -0.01764 -0.03344 -0.00510 17 5 C 1S 0.04269 0.35049 -0.06866 -0.31485 -0.17530 18 1PX -0.02219 -0.02269 -0.05807 -0.03070 0.18250 19 1PY -0.01749 -0.12441 0.04713 0.02036 -0.03975 20 1PZ -0.00425 -0.01578 -0.00582 -0.00340 0.02523 21 6 C 1S 0.02326 0.32995 -0.15161 -0.27937 0.21812 22 1PX -0.01516 -0.11703 0.02944 0.05482 0.04729 23 1PY -0.00477 -0.05080 0.03498 -0.03729 -0.14182 24 1PZ -0.00271 -0.02391 0.00790 0.00546 -0.00560 25 7 H 1S 0.08056 0.03211 -0.02501 0.19629 -0.03723 26 8 H 1S 0.00506 0.09401 -0.05578 -0.03071 0.16654 27 9 H 1S 0.01983 0.09966 -0.04916 0.11594 0.09274 28 10 C 1S 0.22062 0.08695 -0.01476 0.45348 -0.10454 29 1PX -0.04339 0.08730 0.00314 0.09108 -0.03328 30 1PY 0.07356 0.02224 0.02653 0.01805 -0.02466 31 1PZ 0.04481 -0.00090 -0.02274 0.00235 -0.01043 32 11 C 1S 0.15960 0.14915 0.36717 -0.17344 -0.25596 33 1PX -0.05349 0.05712 -0.13877 -0.00994 -0.20531 34 1PY -0.07896 -0.04155 -0.08329 -0.02403 -0.00150 35 1PZ -0.00715 -0.00316 -0.06331 -0.00161 -0.04572 36 12 H 1S 0.01289 0.10546 -0.00938 -0.13635 -0.09349 37 13 H 1S 0.00436 0.09407 -0.04941 -0.11145 0.08982 38 14 H 1S 0.04346 0.05957 0.13821 -0.08634 -0.11705 39 15 S 1S 0.57496 -0.13859 -0.09877 0.05105 0.06377 40 1PX 0.13566 0.02098 0.06367 0.10854 -0.00644 41 1PY 0.07368 -0.00672 0.12797 -0.07544 0.11856 42 1PZ 0.20595 -0.10463 -0.20818 -0.14414 -0.06382 43 1D 0 0.05193 -0.02764 -0.05174 -0.03488 -0.00941 44 1D+1 -0.01474 0.00183 -0.00186 -0.00670 -0.00253 45 1D-1 -0.00291 0.00009 -0.01007 -0.00019 -0.01583 46 1D+2 -0.00664 0.00361 -0.00976 0.00605 -0.01814 47 1D-2 0.00047 0.00048 0.01508 -0.01484 0.01172 48 16 O 1S 0.47733 -0.21002 -0.35779 -0.24786 -0.06450 49 1PX 0.03162 0.00182 0.00812 0.01971 -0.00555 50 1PY -0.00275 0.00499 0.03226 -0.01374 0.02038 51 1PZ -0.27590 0.09657 0.13284 0.05789 0.00455 52 17 O 1S 0.31726 0.03151 0.63205 -0.07083 0.41996 53 1PX 0.04854 0.05280 0.17329 -0.04227 -0.06519 54 1PY -0.10235 0.02497 0.02509 -0.06978 -0.07049 55 1PZ 0.11083 -0.00198 0.09471 -0.03232 0.02650 56 18 H 1S 0.06365 0.05329 0.13149 -0.08097 -0.11096 57 19 H 1S 0.07412 0.03841 0.00251 0.19833 -0.03805 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70603 1 1 C 1S 0.15404 0.27758 0.24142 -0.07826 0.20996 2 1PX -0.10788 0.12862 0.00813 -0.17041 0.08505 3 1PY -0.17457 0.04800 -0.11568 -0.22939 -0.11942 4 1PZ -0.03353 0.02520 -0.00831 -0.04829 -0.00195 5 2 C 1S 0.35182 -0.09055 -0.01118 0.33027 -0.15384 6 1PX 0.04389 0.14618 0.23183 0.05527 0.21924 7 1PY 0.00385 -0.06533 0.01940 -0.17905 -0.00434 8 1PZ 0.00775 0.01800 0.04307 -0.00648 0.02354 9 3 C 1S 0.09538 -0.20260 -0.15158 -0.24701 -0.13558 10 1PX 0.15680 -0.17942 0.01739 0.10860 -0.12452 11 1PY -0.02397 -0.10225 0.20925 -0.26025 0.11075 12 1PZ 0.02597 -0.03975 0.03572 -0.00274 -0.04644 13 4 C 1S 0.03948 -0.16119 0.23355 -0.15099 0.17306 14 1PX -0.12417 -0.18616 -0.04454 0.16052 0.14673 15 1PY -0.01208 0.16726 0.06149 0.30385 0.07639 16 1PZ -0.02025 -0.01269 0.01569 0.05683 -0.00957 17 5 C 1S -0.30927 -0.14328 -0.11095 0.32576 0.10957 18 1PX -0.13424 0.09427 -0.22513 -0.03826 -0.24277 19 1PY 0.01746 0.04459 -0.01656 0.17713 0.00782 20 1PZ -0.01979 0.02016 -0.03304 0.01073 -0.05328 21 6 C 1S -0.30412 0.20380 -0.19998 -0.18959 -0.19937 22 1PX 0.04537 0.12798 0.01354 -0.14635 -0.07441 23 1PY -0.14217 -0.12151 -0.18575 0.18243 -0.14812 24 1PZ -0.00549 0.00976 -0.01322 -0.00669 -0.03107 25 7 H 1S -0.10378 0.16851 -0.11296 0.09995 0.15515 26 8 H 1S 0.07433 0.17064 0.14995 -0.04164 0.18231 27 9 H 1S 0.15437 -0.00731 -0.02922 0.25347 -0.07625 28 10 C 1S -0.26772 0.31416 -0.13781 0.06766 0.23353 29 1PX 0.10373 -0.08412 -0.19905 -0.10286 -0.03268 30 1PY -0.01929 -0.06454 0.11168 -0.13227 -0.14141 31 1PZ 0.02041 -0.02005 0.01177 -0.01812 -0.11070 32 11 C 1S 0.26708 0.36170 0.00264 0.05390 -0.19462 33 1PX -0.02456 0.00781 0.20657 0.02028 0.03700 34 1PY 0.02918 0.09683 -0.06658 0.12561 -0.10093 35 1PZ -0.01276 0.00918 0.09358 0.02361 -0.12240 36 12 H 1S -0.13635 -0.03103 -0.07232 0.25042 0.03920 37 13 H 1S -0.14876 0.12882 -0.12966 -0.11679 -0.17516 38 14 H 1S 0.12786 0.19484 -0.03882 0.07557 -0.08691 39 15 S 1S -0.23122 0.01718 0.36668 0.12661 -0.27000 40 1PX -0.10950 0.07918 0.05875 -0.00420 0.01585 41 1PY 0.01014 -0.18423 0.05601 -0.02318 -0.07837 42 1PZ 0.17809 -0.00175 -0.13373 -0.03990 -0.01459 43 1D 0 0.03624 -0.00859 -0.02632 -0.00560 0.00675 44 1D+1 0.01155 -0.00261 -0.00679 -0.00200 -0.00784 45 1D-1 0.01085 0.02522 -0.01422 -0.00082 -0.00017 46 1D+2 0.00788 0.02104 -0.01238 -0.00872 0.00271 47 1D-2 0.01017 -0.02357 0.00516 -0.00659 -0.01475 48 16 O 1S 0.29064 -0.06043 -0.34086 -0.09745 0.30247 49 1PX -0.02056 0.02327 0.01838 -0.00437 -0.00863 50 1PY 0.00572 -0.03952 0.01439 -0.01011 -0.03450 51 1PZ -0.00458 0.00242 -0.09491 -0.03719 0.17971 52 17 O 1S -0.05577 -0.26188 -0.17239 0.02043 0.22706 53 1PX 0.13403 0.17676 -0.12980 -0.05773 -0.00490 54 1PY 0.18869 0.14533 -0.27957 -0.01298 0.07404 55 1PZ 0.02182 0.01945 0.03754 0.00460 -0.16490 56 18 H 1S 0.11726 0.17863 0.01138 0.06183 -0.18263 57 19 H 1S -0.13199 0.16028 -0.07213 0.05886 0.19158 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61639 -0.59019 -0.58771 -0.57236 1 1 C 1S -0.03276 -0.00298 0.07311 0.14209 -0.09288 2 1PX -0.24330 0.02482 -0.12115 0.30244 0.07650 3 1PY 0.12549 -0.26019 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O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.32708 52 17 O 1S 0.00000 1.86817 53 1PX 0.00000 0.00000 1.47887 54 1PY 0.00000 0.00000 0.00000 1.52052 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.70472 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85290 57 19 H 1S 0.00000 0.80516 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98390 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07184 8 1PZ 1.03695 9 3 C 1S 1.07826 10 1PX 0.91969 11 1PY 0.93783 12 1PZ 0.96118 13 4 C 1S 1.10260 14 1PX 0.97858 15 1PY 0.98097 16 1PZ 1.03065 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06470 20 1PZ 1.00212 21 6 C 1S 1.10439 22 1PX 1.04547 23 1PY 0.99290 24 1PZ 1.01525 25 7 H 1S 0.80712 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13370 29 1PX 1.11262 30 1PY 1.16920 31 1PZ 1.19147 32 11 C 1S 1.09744 33 1PX 0.82948 34 1PY 0.99126 35 1PZ 1.10126 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84478 39 15 S 1S 1.83092 40 1PX 1.04350 41 1PY 0.76793 42 1PZ 0.78730 43 1D 0 0.08238 44 1D+1 0.10897 45 1D-1 0.10132 46 1D+2 0.02245 47 1D-2 0.03929 48 16 O 1S 1.88518 49 1PX 1.77362 50 1PY 1.70564 51 1PZ 1.32708 52 17 O 1S 1.86817 53 1PX 1.47887 54 1PY 1.52052 55 1PZ 1.70472 56 18 H 1S 0.85290 57 19 H 1S 0.80516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119049 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896954 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092796 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158006 7 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807118 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847933 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019446 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850821 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844777 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784074 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691532 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572282 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852900 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805156 Mulliken charges: 1 1 C -0.119049 2 C -0.201253 3 C 0.103046 4 C -0.092796 5 C -0.142170 6 C -0.158006 7 H 0.192882 8 H 0.145598 9 H 0.152067 10 C -0.606975 11 C -0.019446 12 H 0.147644 13 H 0.149179 14 H 0.155223 15 S 1.215926 16 O -0.691532 17 O -0.572282 18 H 0.147100 19 H 0.194844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026549 2 C -0.049186 3 C 0.103046 4 C -0.092796 5 C 0.005474 6 C -0.008827 10 C -0.219250 11 C 0.282877 15 S 1.215926 16 O -0.691532 17 O -0.572282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4437 Y= -0.9267 Z= -2.6644 Tot= 3.1689 N-N= 3.431192700799D+02 E-N=-6.145693203407D+02 KE=-3.440776859092D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164641 -0.938646 2 O -1.103582 -1.089031 3 O -1.065826 -0.917411 4 O -1.003193 -0.996282 5 O -0.980774 -0.942745 6 O -0.920395 -0.884449 7 O -0.861067 -0.837719 8 O -0.810147 -0.726931 9 O -0.785170 -0.775382 10 O -0.706034 -0.673633 11 O -0.649436 -0.581844 12 O -0.616386 -0.549602 13 O -0.590192 -0.545215 14 O -0.587711 -0.554918 15 O -0.572361 -0.572014 16 O -0.545471 -0.494886 17 O -0.535332 -0.463293 18 O -0.526529 -0.505344 19 O -0.515162 -0.451731 20 O -0.487806 -0.437001 21 O -0.474606 -0.430360 22 O -0.468040 -0.415140 23 O -0.450913 -0.407389 24 O -0.445721 -0.378630 25 O -0.409670 -0.292107 26 O -0.396644 -0.290021 27 O -0.359015 -0.392926 28 O -0.348012 -0.387029 29 O -0.328897 -0.272203 30 V 0.004052 -0.286042 31 V 0.005494 -0.279941 32 V 0.010268 -0.112220 33 V 0.026742 -0.144386 34 V 0.049460 -0.127066 35 V 0.090078 -0.244023 36 V 0.111641 -0.130484 37 V 0.123306 -0.211517 38 V 0.137217 -0.203366 39 V 0.161656 -0.226185 40 V 0.170555 -0.208460 41 V 0.174438 -0.172418 42 V 0.178261 -0.223251 43 V 0.180078 -0.226124 44 V 0.185536 -0.201725 45 V 0.192975 -0.249404 46 V 0.200422 -0.249360 47 V 0.202222 -0.236921 48 V 0.206766 -0.196601 49 V 0.209260 -0.238091 50 V 0.210860 -0.180586 51 V 0.216947 -0.144581 52 V 0.220323 -0.229990 53 V 0.222540 -0.228569 54 V 0.226302 -0.190815 55 V 0.228751 -0.122983 56 V 0.233991 -0.106294 57 V 0.266788 -0.032205 Total kinetic energy from orbitals=-3.440776859092D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C8H8O2S1|LEM215|23-Jan-20 18|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.1647747318,-0.3550755542,-0.0 889856274|C,0.1558425906,-0.7969579432,-0.0433281986|C,1.2220764489,0. 1211009017,0.0292357787|C,0.9409565651,1.497238298,0.0556643086|C,-0.3 953174038,1.9328775311,0.0072936061|C,-1.4430476195,1.0166944629,-0.06 24995441|H,2.7011013976,-1.3478679983,-0.504680814|H,-1.9793009449,-1. 0752450098,-0.1471715919|H,0.3659543601,-1.8650708961,-0.0669456008|C, 2.6072957496,-0.4243831491,0.1006079687|C,1.9995455043,2.5665666532,0. 0969333519|H,-0.6156548751,3.0001026336,0.0223839561|H,-2.473154853,1. 3657916006,-0.0988228548|H,1.8133802641,3.3010672922,0.9095471367|S,3. 8881831106,0.756072221,-0.4369277697|O,3.7187133915,0.9683574939,-1.87 5360302|O,3.3099312355,2.0961263707,0.4102522871|H,2.0526463362,3.0999 128688,-0.8773037181|H,2.8403915139,-0.7143799169,1.1459471074||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=5.664e-009|RMSF=3.092e -005|Dipole=-0.3846174,-0.5349094,1.0584261|PG=C01 [X(C8H8O2S1)]||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:10:36 2018. 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=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1647747318,-0.3550755542,-0.0889856274 C,0,0.1558425906,-0.7969579432,-0.0433281986 C,0,1.2220764489,0.1211009017,0.0292357787 C,0,0.9409565651,1.497238298,0.0556643086 C,0,-0.3953174038,1.9328775311,0.0072936061 C,0,-1.4430476195,1.0166944629,-0.0624995441 H,0,2.7011013976,-1.3478679983,-0.504680814 H,0,-1.9793009449,-1.0752450098,-0.1471715919 H,0,0.3659543601,-1.8650708961,-0.0669456008 C,0,2.6072957496,-0.4243831491,0.1006079687 C,0,1.9995455043,2.5665666532,0.0969333519 H,0,-0.6156548751,3.0001026336,0.0223839561 H,0,-2.473154853,1.3657916006,-0.0988228548 H,0,1.8133802641,3.3010672922,0.9095471367 S,0,3.8881831106,0.756072221,-0.4369277697 O,0,3.7187133915,0.9683574939,-1.875360302 O,0,3.3099312355,2.0961263707,0.4102522871 H,0,2.0526463362,3.0999128688,-0.8773037181 H,0,2.8403915139,-0.7143799169,1.1459471074 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4639 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6876 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.903 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0687 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0282 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8192 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5571 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6235 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.1993 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8617 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9288 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5345 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7579 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.687 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8275 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6679 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5045 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7163 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1221 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1614 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9475 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6983 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.6338 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.6086 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.2008 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.4237 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8293 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 114.6824 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.5062 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 102.1927 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.373 calculate D2E/DX2 analytically ! ! A30 A(17,11,18) 107.8562 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 107.5967 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 97.2046 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.7839 calculate D2E/DX2 analytically ! ! A34 A(11,17,15) 117.7869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0141 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8366 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8649 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0424 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.104 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9493 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.775 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0703 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0114 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.8806 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8337 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.297 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0977 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.3895 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9067 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.8015 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2592 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 158.0232 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -81.7259 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.9168 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -23.1528 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 97.0981 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1901 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6798 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.6006 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2692 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.2437 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -13.4915 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 108.6611 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4197 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) 168.1719 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -69.6756 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.193 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9618 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.677 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1681 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -67.8397 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 45.6139 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 56.1998 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) 169.6534 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) 170.6702 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -75.8762 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,15) 48.6026 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,15) 169.7993 calculate D2E/DX2 analytically ! ! D45 D(18,11,17,15) -74.9769 calculate D2E/DX2 analytically ! ! D46 D(10,15,17,11) -61.0053 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,11) 50.6675 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 -1.164775 -0.355076 -0.088986 2 6 0 0.155843 -0.796958 -0.043328 3 6 0 1.222076 0.121101 0.029236 4 6 0 0.940957 1.497238 0.055664 5 6 0 -0.395317 1.932878 0.007294 6 6 0 -1.443048 1.016694 -0.062500 7 1 0 2.701101 -1.347868 -0.504681 8 1 0 -1.979301 -1.075245 -0.147172 9 1 0 0.365954 -1.865071 -0.066946 10 6 0 2.607296 -0.424383 0.100608 11 6 0 1.999546 2.566567 0.096933 12 1 0 -0.615655 3.000103 0.022384 13 1 0 -2.473155 1.365792 -0.098823 14 1 0 1.813380 3.301067 0.909547 15 16 0 3.888183 0.756072 -0.436928 16 8 0 3.718713 0.968357 -1.875360 17 8 0 3.309931 2.096126 0.410252 18 1 0 2.052646 3.099913 -0.877304 19 1 0 2.840392 -0.714380 1.145947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393332 0.000000 3 C 2.436756 1.408883 0.000000 4 C 2.808219 2.426837 1.404806 0.000000 5 C 2.415795 2.785380 2.428781 1.406325 0.000000 6 C 1.399961 2.417882 2.813075 2.434823 1.393557 7 H 4.012909 2.644748 2.151848 3.392157 4.540178 8 H 1.088799 2.155705 3.422160 3.897014 3.403184 9 H 2.150280 1.088839 2.164965 3.413324 3.874204 10 C 3.777468 2.483778 1.490463 2.543882 3.818517 11 C 4.310856 3.838256 2.566972 1.505250 2.478904 12 H 3.401640 3.875203 3.415546 2.163966 1.089837 13 H 2.161791 3.404731 3.901332 3.420132 2.156445 14 H 4.820151 4.522081 3.352130 2.178081 2.750336 15 S 5.185373 4.061673 2.780040 3.078655 4.464368 16 O 5.365731 4.377982 3.252465 3.424106 4.626006 17 O 5.126463 4.303946 2.899144 2.469097 3.730669 18 H 4.786459 4.413500 3.222574 2.162140 2.852545 19 H 4.206604 2.937345 2.136356 3.112527 4.332934 6 7 8 9 10 6 C 0.000000 7 H 4.791727 0.000000 8 H 2.161238 4.701947 0.000000 9 H 3.402511 2.431465 2.475981 0.000000 10 C 4.302161 1.108151 4.639169 2.669694 0.000000 11 C 3.778752 4.022054 5.399407 4.725980 3.052074 12 H 2.150742 5.493953 4.300783 4.964016 4.703258 13 H 1.088260 5.856757 2.490961 4.301166 5.390313 14 H 4.094821 4.939705 5.886696 5.453216 3.894055 15 S 5.350714 2.416675 6.153458 4.406061 1.822935 16 O 5.471067 2.877359 6.295261 4.747597 2.660719 17 O 4.896884 3.615090 6.192277 4.958407 2.634871 18 H 4.150130 4.510221 5.849926 5.305909 3.699272 19 H 4.775438 1.773494 5.003180 2.986308 1.109579 11 12 13 14 15 11 C 0.000000 12 H 2.651940 0.000000 13 H 4.635216 2.477089 0.000000 14 H 1.111076 2.603430 4.810040 0.000000 15 S 2.670178 5.052840 6.399429 3.548916 0.000000 16 O 3.065902 5.149385 6.453935 4.102138 1.463856 17 O 1.427093 4.046955 5.851208 1.985156 1.687553 18 H 1.111942 2.817664 4.908776 1.813987 3.009438 19 H 3.545710 5.196540 5.840406 4.151440 2.401164 16 17 18 19 16 O 0.000000 17 O 2.581277 0.000000 18 H 2.883648 2.060620 0.000000 19 H 3.568102 2.942900 4.388954 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 2.958308 -0.860327 0.128960 2 6 0 1.719060 -1.443683 -0.126648 3 6 0 0.559226 -0.652480 -0.243849 4 6 0 0.662851 0.741095 -0.100000 5 6 0 1.918015 1.319791 0.159661 6 6 0 3.059694 0.528615 0.271964 7 1 0 -0.770458 -2.332927 -0.047664 8 1 0 3.846438 -1.483651 0.219371 9 1 0 1.646240 -2.524746 -0.234209 10 6 0 -0.727464 -1.342648 -0.543140 11 6 0 -0.512398 1.678957 -0.170578 12 1 0 2.000052 2.400199 0.276849 13 1 0 4.025685 0.987927 0.472475 14 1 0 -0.330589 2.516678 -0.877444 15 16 0 -2.201861 -0.385812 -0.059704 16 8 0 -2.225874 -0.318413 1.402402 17 8 0 -1.707431 1.098680 -0.691889 18 1 0 -0.743978 2.089716 0.836429 19 1 0 -0.800932 -1.538266 -1.632866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490558 0.7368541 0.6155333 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.590391222299 -1.625782710699 0.243698226065 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.248551886367 -2.728165207738 -0.239330272718 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.056784195931 -1.233007968630 -0.460807849546 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.252607688396 1.400466498719 -0.188973342597 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.624523921359 2.494042687445 0.301715798196 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.781984270999 0.998937839089 0.513937910000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.455954065136 -4.408593468119 -0.090071721729 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.268714217120 -2.803694625908 0.414551109602 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.110943166495 -4.771078828235 -0.442591691715 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.374707916442 -2.537237055942 -1.026386697130 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.968290985213 3.172769235958 -0.322345081467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.779550775077 4.535718971472 0.523169392968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.607441494852 1.866910964382 0.892848465896 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.624723598977 4.755832167843 -1.658128192460 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -4.160913755078 -0.729078625317 -0.112823830754 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -4.206292113576 -0.601712629359 2.650156044055 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.226577883198 2.076204185748 -1.307481181938 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.405914837856 3.948991269748 1.580622485502 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.513542798311 -2.906900806425 -3.085669597744 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 343.1192700799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082171182E-01 A.U. after 2 cycles NFock= 1 Conv=0.54D-09 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16464 -1.10358 -1.06583 -1.00319 -0.98077 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61639 -0.59019 -0.58771 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53533 -0.52653 -0.51516 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46804 -0.45091 -0.44572 -0.40967 Alpha occ. eigenvalues -- -0.39664 -0.35902 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02674 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11164 0.12331 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26679 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16464 -1.10358 -1.06583 -1.00319 -0.98077 1 1 C 1S 0.02542 0.32908 -0.16896 -0.08303 0.39497 2 1PX -0.01641 -0.10606 0.03768 -0.05665 -0.02485 3 1PY 0.00576 0.07174 -0.02731 -0.10688 0.01215 4 1PZ -0.00191 -0.01119 0.00360 -0.01927 -0.00332 5 2 C 1S 0.05626 0.33986 -0.14668 0.22390 0.23068 6 1PX -0.02781 0.00072 -0.02551 -0.14497 0.14620 7 1PY 0.02131 0.12816 -0.03655 -0.00815 0.01162 8 1PZ -0.00120 0.01064 -0.00839 -0.02595 0.02451 9 3 C 1S 0.15929 0.36013 -0.04326 0.37758 -0.14109 10 1PX -0.05296 0.10710 -0.06765 -0.08013 0.09553 11 1PY 0.01733 0.05706 0.05004 -0.14390 -0.13097 12 1PZ 0.00121 0.01811 -0.01158 -0.03327 0.00314 13 4 C 1S 0.13457 0.37709 0.08381 -0.08714 -0.40043 14 1PX -0.04683 0.08865 -0.12529 -0.08308 0.03687 15 1PY -0.02764 -0.06021 0.06364 -0.18457 -0.07269 16 1PZ -0.00420 0.00772 -0.01764 -0.03344 -0.00510 17 5 C 1S 0.04269 0.35049 -0.06866 -0.31485 -0.17530 18 1PX -0.02219 -0.02269 -0.05807 -0.03070 0.18250 19 1PY -0.01749 -0.12441 0.04713 0.02036 -0.03975 20 1PZ -0.00425 -0.01578 -0.00582 -0.00340 0.02523 21 6 C 1S 0.02326 0.32995 -0.15161 -0.27937 0.21812 22 1PX -0.01516 -0.11703 0.02944 0.05482 0.04729 23 1PY -0.00477 -0.05080 0.03498 -0.03729 -0.14182 24 1PZ -0.00271 -0.02391 0.00790 0.00546 -0.00560 25 7 H 1S 0.08056 0.03211 -0.02501 0.19629 -0.03723 26 8 H 1S 0.00506 0.09401 -0.05578 -0.03071 0.16654 27 9 H 1S 0.01983 0.09966 -0.04916 0.11594 0.09274 28 10 C 1S 0.22062 0.08695 -0.01476 0.45348 -0.10454 29 1PX -0.04339 0.08730 0.00314 0.09108 -0.03328 30 1PY 0.07356 0.02224 0.02653 0.01805 -0.02466 31 1PZ 0.04481 -0.00090 -0.02274 0.00235 -0.01043 32 11 C 1S 0.15960 0.14915 0.36717 -0.17344 -0.25596 33 1PX -0.05349 0.05712 -0.13877 -0.00994 -0.20531 34 1PY -0.07896 -0.04155 -0.08329 -0.02403 -0.00150 35 1PZ -0.00715 -0.00316 -0.06331 -0.00161 -0.04572 36 12 H 1S 0.01289 0.10546 -0.00938 -0.13635 -0.09349 37 13 H 1S 0.00436 0.09407 -0.04941 -0.11145 0.08982 38 14 H 1S 0.04346 0.05957 0.13821 -0.08634 -0.11705 39 15 S 1S 0.57496 -0.13859 -0.09877 0.05105 0.06377 40 1PX 0.13566 0.02098 0.06367 0.10854 -0.00644 41 1PY 0.07368 -0.00672 0.12797 -0.07544 0.11856 42 1PZ 0.20595 -0.10463 -0.20818 -0.14414 -0.06382 43 1D 0 0.05193 -0.02764 -0.05174 -0.03488 -0.00941 44 1D+1 -0.01474 0.00183 -0.00186 -0.00670 -0.00253 45 1D-1 -0.00291 0.00009 -0.01007 -0.00019 -0.01583 46 1D+2 -0.00664 0.00361 -0.00976 0.00605 -0.01814 47 1D-2 0.00047 0.00048 0.01508 -0.01484 0.01172 48 16 O 1S 0.47733 -0.21002 -0.35779 -0.24786 -0.06450 49 1PX 0.03162 0.00182 0.00812 0.01971 -0.00555 50 1PY -0.00275 0.00499 0.03226 -0.01374 0.02038 51 1PZ -0.27590 0.09657 0.13284 0.05789 0.00455 52 17 O 1S 0.31726 0.03151 0.63205 -0.07083 0.41996 53 1PX 0.04854 0.05280 0.17329 -0.04227 -0.06519 54 1PY -0.10235 0.02497 0.02509 -0.06978 -0.07049 55 1PZ 0.11083 -0.00198 0.09471 -0.03232 0.02650 56 18 H 1S 0.06365 0.05329 0.13149 -0.08097 -0.11096 57 19 H 1S 0.07412 0.03841 0.00251 0.19833 -0.03805 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70603 1 1 C 1S 0.15404 0.27758 0.24142 -0.07826 0.20996 2 1PX -0.10788 0.12862 0.00813 -0.17041 0.08505 3 1PY -0.17457 0.04800 -0.11568 -0.22939 -0.11942 4 1PZ -0.03353 0.02520 -0.00831 -0.04829 -0.00195 5 2 C 1S 0.35182 -0.09055 -0.01118 0.33027 -0.15384 6 1PX 0.04389 0.14618 0.23183 0.05527 0.21924 7 1PY 0.00385 -0.06533 0.01940 -0.17905 -0.00434 8 1PZ 0.00775 0.01800 0.04307 -0.00648 0.02354 9 3 C 1S 0.09538 -0.20260 -0.15158 -0.24701 -0.13558 10 1PX 0.15680 -0.17942 0.01739 0.10860 -0.12452 11 1PY -0.02397 -0.10225 0.20925 -0.26025 0.11075 12 1PZ 0.02597 -0.03975 0.03572 -0.00274 -0.04644 13 4 C 1S 0.03948 -0.16119 0.23355 -0.15099 0.17306 14 1PX -0.12417 -0.18616 -0.04454 0.16052 0.14673 15 1PY -0.01208 0.16726 0.06149 0.30385 0.07639 16 1PZ -0.02025 -0.01269 0.01569 0.05683 -0.00957 17 5 C 1S -0.30927 -0.14328 -0.11095 0.32576 0.10957 18 1PX -0.13424 0.09427 -0.22513 -0.03826 -0.24277 19 1PY 0.01746 0.04459 -0.01656 0.17713 0.00782 20 1PZ -0.01979 0.02016 -0.03304 0.01073 -0.05328 21 6 C 1S -0.30412 0.20380 -0.19998 -0.18959 -0.19937 22 1PX 0.04537 0.12798 0.01354 -0.14635 -0.07441 23 1PY -0.14217 -0.12151 -0.18575 0.18243 -0.14812 24 1PZ -0.00549 0.00976 -0.01322 -0.00669 -0.03107 25 7 H 1S -0.10378 0.16851 -0.11296 0.09995 0.15515 26 8 H 1S 0.07433 0.17064 0.14995 -0.04164 0.18231 27 9 H 1S 0.15437 -0.00731 -0.02922 0.25347 -0.07625 28 10 C 1S -0.26772 0.31416 -0.13781 0.06766 0.23353 29 1PX 0.10373 -0.08412 -0.19905 -0.10286 -0.03268 30 1PY -0.01929 -0.06454 0.11168 -0.13227 -0.14141 31 1PZ 0.02041 -0.02005 0.01177 -0.01812 -0.11070 32 11 C 1S 0.26708 0.36170 0.00264 0.05390 -0.19462 33 1PX -0.02456 0.00781 0.20657 0.02028 0.03700 34 1PY 0.02918 0.09683 -0.06658 0.12561 -0.10093 35 1PZ -0.01276 0.00918 0.09358 0.02361 -0.12240 36 12 H 1S -0.13635 -0.03103 -0.07232 0.25042 0.03920 37 13 H 1S -0.14876 0.12882 -0.12966 -0.11679 -0.17516 38 14 H 1S 0.12786 0.19484 -0.03882 0.07557 -0.08691 39 15 S 1S -0.23122 0.01718 0.36668 0.12661 -0.27000 40 1PX -0.10950 0.07918 0.05875 -0.00420 0.01585 41 1PY 0.01014 -0.18423 0.05601 -0.02318 -0.07837 42 1PZ 0.17809 -0.00175 -0.13373 -0.03990 -0.01459 43 1D 0 0.03624 -0.00859 -0.02632 -0.00560 0.00675 44 1D+1 0.01155 -0.00261 -0.00679 -0.00200 -0.00784 45 1D-1 0.01085 0.02522 -0.01422 -0.00082 -0.00017 46 1D+2 0.00788 0.02104 -0.01238 -0.00872 0.00271 47 1D-2 0.01017 -0.02357 0.00516 -0.00659 -0.01475 48 16 O 1S 0.29064 -0.06043 -0.34086 -0.09745 0.30247 49 1PX -0.02056 0.02327 0.01838 -0.00437 -0.00863 50 1PY 0.00572 -0.03952 0.01439 -0.01011 -0.03450 51 1PZ -0.00458 0.00242 -0.09491 -0.03719 0.17971 52 17 O 1S -0.05577 -0.26188 -0.17239 0.02043 0.22706 53 1PX 0.13403 0.17676 -0.12980 -0.05773 -0.00490 54 1PY 0.18869 0.14533 -0.27957 -0.01298 0.07404 55 1PZ 0.02182 0.01945 0.03754 0.00460 -0.16490 56 18 H 1S 0.11726 0.17863 0.01138 0.06183 -0.18263 57 19 H 1S -0.13199 0.16028 -0.07213 0.05886 0.19158 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61639 -0.59019 -0.58771 -0.57236 1 1 C 1S -0.03276 -0.00298 0.07311 0.14209 -0.09288 2 1PX -0.24330 0.02482 -0.12115 0.30244 0.07650 3 1PY 0.12549 -0.26019 -0.12025 -0.07729 0.06904 4 1PZ -0.02823 -0.02174 0.00186 0.06591 0.08581 5 2 C 1S -0.03038 0.06279 -0.06142 -0.15486 0.05200 6 1PX 0.06106 0.15238 0.19346 -0.13755 -0.11566 7 1PY 0.23952 -0.17700 0.07112 0.10026 -0.23124 8 1PZ 0.03565 0.01021 0.08612 0.03165 0.07390 9 3 C 1S -0.07656 0.01906 -0.00033 0.19552 -0.12542 10 1PX 0.18181 -0.12660 -0.15651 -0.07534 0.06216 11 1PY 0.09912 0.17468 0.06732 -0.10925 -0.01086 12 1PZ 0.04980 0.00048 0.07418 0.06791 0.22050 13 4 C 1S -0.06727 0.03193 -0.10476 -0.08087 0.18427 14 1PX 0.19626 -0.14081 -0.04855 0.17782 0.01995 15 1PY -0.12917 -0.14330 -0.14377 -0.05334 0.08490 16 1PZ -0.01041 -0.09717 0.15862 0.07147 0.18057 17 5 C 1S -0.01019 0.07899 0.10463 0.12654 -0.06157 18 1PX 0.00886 0.17091 0.15569 -0.14134 -0.17787 19 1PY -0.24566 0.15301 0.00117 0.21851 -0.17670 20 1PZ -0.03410 0.01503 0.11374 0.02200 0.04566 21 6 C 1S -0.05374 -0.01531 -0.08156 -0.14473 0.08685 22 1PX -0.27344 0.05007 -0.25927 0.05767 0.13632 23 1PY -0.09297 0.24801 0.06183 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0.00000 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.84478 39 15 S 1S 0.00000 0.00000 0.00000 1.83092 40 1PX 0.00000 0.00000 0.00000 0.00000 1.04350 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76793 42 1PZ 0.00000 0.78730 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10897 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10132 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02245 47 1D-2 0.00000 0.03929 48 16 O 1S 0.00000 0.00000 1.88518 49 1PX 0.00000 0.00000 0.00000 1.77362 50 1PY 0.00000 0.00000 0.00000 0.00000 1.70564 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.32708 52 17 O 1S 0.00000 1.86817 53 1PX 0.00000 0.00000 1.47887 54 1PY 0.00000 0.00000 0.00000 1.52052 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.70472 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85290 57 19 H 1S 0.00000 0.80516 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98390 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07184 8 1PZ 1.03695 9 3 C 1S 1.07826 10 1PX 0.91969 11 1PY 0.93783 12 1PZ 0.96118 13 4 C 1S 1.10260 14 1PX 0.97858 15 1PY 0.98097 16 1PZ 1.03065 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06470 20 1PZ 1.00212 21 6 C 1S 1.10439 22 1PX 1.04547 23 1PY 0.99290 24 1PZ 1.01525 25 7 H 1S 0.80712 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13370 29 1PX 1.11262 30 1PY 1.16920 31 1PZ 1.19147 32 11 C 1S 1.09744 33 1PX 0.82948 34 1PY 0.99126 35 1PZ 1.10126 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84478 39 15 S 1S 1.83092 40 1PX 1.04350 41 1PY 0.76793 42 1PZ 0.78730 43 1D 0 0.08238 44 1D+1 0.10897 45 1D-1 0.10132 46 1D+2 0.02245 47 1D-2 0.03929 48 16 O 1S 1.88518 49 1PX 1.77362 50 1PY 1.70564 51 1PZ 1.32708 52 17 O 1S 1.86817 53 1PX 1.47887 54 1PY 1.52052 55 1PZ 1.70472 56 18 H 1S 0.85290 57 19 H 1S 0.80516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119049 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896954 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092796 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158006 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807118 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847933 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019446 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850821 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844777 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784074 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691532 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572282 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852900 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805156 Mulliken charges: 1 1 C -0.119049 2 C -0.201253 3 C 0.103046 4 C -0.092796 5 C -0.142170 6 C -0.158006 7 H 0.192882 8 H 0.145598 9 H 0.152067 10 C -0.606975 11 C -0.019446 12 H 0.147644 13 H 0.149179 14 H 0.155223 15 S 1.215926 16 O -0.691532 17 O -0.572282 18 H 0.147100 19 H 0.194844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026549 2 C -0.049186 3 C 0.103046 4 C -0.092796 5 C 0.005474 6 C -0.008827 10 C -0.219250 11 C 0.282877 15 S 1.215926 16 O -0.691532 17 O -0.572282 APT charges: 1 1 C -0.133516 2 C -0.242707 3 C 0.192366 4 C -0.109801 5 C -0.124439 6 C -0.241815 7 H 0.217859 8 H 0.180705 9 H 0.178504 10 C -0.813870 11 C 0.083872 12 H 0.170483 13 H 0.188373 14 H 0.131731 15 S 1.564447 16 O -0.775175 17 O -0.781142 18 H 0.113365 19 H 0.200777 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047189 2 C -0.064203 3 C 0.192366 4 C -0.109801 5 C 0.046044 6 C -0.053442 10 C -0.395234 11 C 0.328967 15 S 1.564447 16 O -0.775175 17 O -0.781142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4437 Y= -0.9267 Z= -2.6644 Tot= 3.1689 N-N= 3.431192700799D+02 E-N=-6.145693203365D+02 KE=-3.440776859137D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164641 -0.938646 2 O -1.103582 -1.089031 3 O -1.065826 -0.917411 4 O -1.003193 -0.996282 5 O -0.980774 -0.942745 6 O -0.920395 -0.884449 7 O -0.861067 -0.837719 8 O -0.810147 -0.726931 9 O -0.785170 -0.775382 10 O -0.706034 -0.673633 11 O -0.649436 -0.581844 12 O -0.616386 -0.549602 13 O -0.590192 -0.545215 14 O -0.587711 -0.554918 15 O -0.572361 -0.572014 16 O -0.545471 -0.494886 17 O -0.535332 -0.463293 18 O -0.526529 -0.505344 19 O -0.515162 -0.451731 20 O -0.487806 -0.437001 21 O -0.474606 -0.430360 22 O -0.468040 -0.415140 23 O -0.450913 -0.407389 24 O -0.445721 -0.378630 25 O -0.409670 -0.292107 26 O -0.396644 -0.290021 27 O -0.359015 -0.392926 28 O -0.348012 -0.387029 29 O -0.328897 -0.272203 30 V 0.004052 -0.286042 31 V 0.005494 -0.279941 32 V 0.010268 -0.112220 33 V 0.026742 -0.144386 34 V 0.049460 -0.127066 35 V 0.090078 -0.244023 36 V 0.111641 -0.130484 37 V 0.123306 -0.211517 38 V 0.137217 -0.203366 39 V 0.161656 -0.226185 40 V 0.170555 -0.208460 41 V 0.174438 -0.172418 42 V 0.178261 -0.223251 43 V 0.180078 -0.226124 44 V 0.185536 -0.201725 45 V 0.192975 -0.249404 46 V 0.200422 -0.249360 47 V 0.202222 -0.236921 48 V 0.206766 -0.196601 49 V 0.209260 -0.238091 50 V 0.210860 -0.180586 51 V 0.216947 -0.144581 52 V 0.220323 -0.229990 53 V 0.222540 -0.228569 54 V 0.226302 -0.190815 55 V 0.228751 -0.122983 56 V 0.233991 -0.106294 57 V 0.266788 -0.032205 Total kinetic energy from orbitals=-3.440776859137D+01 Exact polarizability: 119.861 -0.598 102.526 1.163 0.678 50.080 Approx polarizability: 87.934 0.838 93.847 2.979 0.612 44.282 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 --- -1.8666 -0.5724 -0.0602 0.1157 0.9608 2.2733 Low frequencies --- 27.6722 97.1854 141.2971 Diagonal vibrational polarizability: 187.7436182 49.2248504 59.5510271 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 -- 27.6709 97.1854 141.2971 Red. masses -- 4.1185 5.3661 2.9695 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.7154 9.1012 11.3794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.12 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.10 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.15 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.01 -0.11 -0.37 0.00 0.03 -0.05 -0.10 0.19 0.50 15 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 16 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.17 0.11 -0.03 17 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 18 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 19 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.5216 254.7718 294.4174 Red. masses -- 3.1032 3.3799 7.3320 Frc consts -- 0.0930 0.1293 0.3745 IR Inten -- 5.3672 3.3260 19.5827 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 -0.16 0.08 -0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 -0.08 0.19 0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 0.06 0.19 0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 0.12 0.07 -0.01 6 6 0.02 0.01 -0.16 -0.06 0.01 0.01 0.02 -0.07 0.02 7 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 0.06 0.11 0.17 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 -0.19 -0.16 0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 -0.27 0.09 -0.12 10 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 -0.04 0.08 0.09 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 0.07 0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 0.24 0.06 -0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 0.07 -0.19 0.06 14 1 0.11 -0.15 -0.27 0.04 0.05 0.02 -0.09 0.23 0.21 15 16 0.00 0.01 -0.02 0.04 0.07 -0.08 -0.03 0.03 0.07 16 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 0.03 -0.28 0.09 17 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 0.23 -0.18 -0.32 18 1 -0.05 0.27 -0.20 0.03 0.06 0.02 -0.29 -0.16 0.05 19 1 0.11 0.22 -0.09 0.03 -0.61 0.26 -0.04 -0.01 0.10 7 8 9 A A A Frequencies -- 338.9562 392.9750 410.0901 Red. masses -- 5.8859 9.0110 2.4850 Frc consts -- 0.3984 0.8199 0.2462 IR Inten -- 20.3588 26.3023 12.1302 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 0.15 -0.05 0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 0.03 -0.22 -0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 -0.01 -0.21 -0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 -0.11 -0.02 -0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 -0.02 0.14 0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 -0.26 -0.04 -0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 8 1 0.16 0.24 0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 0.32 -0.06 0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 10 6 -0.10 0.00 -0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 0.07 -0.13 0.01 -0.09 -0.17 -0.05 0.01 0.02 0.00 12 1 -0.28 -0.01 -0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 -0.08 0.26 0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 0.20 -0.02 0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 15 16 -0.07 0.19 0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 16 8 -0.02 -0.16 0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 17 8 0.10 0.02 -0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 18 1 0.04 -0.26 0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 19 1 -0.18 0.19 -0.08 0.12 0.14 0.10 0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0453 454.8369 568.7124 Red. masses -- 6.2486 2.7004 6.2547 Frc consts -- 0.7032 0.3291 1.1919 IR Inten -- 21.6944 1.4275 1.5932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 12 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 14 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 15 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 16 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 17 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 18 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 19 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.8624 639.1659 663.0553 Red. masses -- 6.2056 3.4327 5.7935 Frc consts -- 1.3778 0.8263 1.5007 IR Inten -- 36.0130 26.5914 67.9209 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 0.02 0.00 0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 -0.02 0.10 -0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 -0.08 0.00 0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 -0.01 0.04 -0.19 5 6 -0.18 -0.07 -0.07 -0.06 -0.05 0.07 -0.02 -0.07 0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 0.05 -0.02 -0.05 7 1 0.12 0.12 0.07 -0.05 -0.15 -0.23 -0.17 -0.11 -0.20 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 -0.05 -0.09 0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 0.01 0.12 -0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 -0.01 -0.03 0.02 11 6 -0.03 0.24 0.07 0.07 0.12 -0.04 -0.08 -0.08 -0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 -0.05 -0.09 0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 0.04 0.04 -0.13 14 1 -0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 -0.01 -0.02 15 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 0.09 0.18 -0.05 16 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 0.01 -0.05 17 8 0.21 -0.17 0.10 0.07 0.14 -0.04 -0.03 -0.32 0.17 18 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 -0.02 -0.23 0.06 19 1 0.05 0.06 0.02 0.11 0.34 0.00 0.13 0.21 -0.04 16 17 18 A A A Frequencies -- 746.9359 792.7555 828.0829 Red. masses -- 4.9314 1.2671 4.6016 Frc consts -- 1.6210 0.4692 1.8591 IR Inten -- 22.7639 47.7867 13.0732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 15 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 16 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 17 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 18 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8392 873.4622 897.5112 Red. masses -- 1.9679 2.7180 1.4064 Frc consts -- 0.8473 1.2218 0.6675 IR Inten -- 41.3487 16.6465 10.1637 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.15 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 15 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 16 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 17 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 18 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 19 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 22 23 24 A A A Frequencies -- 943.8627 971.1708 984.4293 Red. masses -- 1.6089 1.7347 1.7162 Frc consts -- 0.8445 0.9640 0.9799 IR Inten -- 2.2855 8.7402 0.4696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 18 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 19 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1058.1236 1070.3218 1092.9715 Red. masses -- 2.3294 5.3227 1.7115 Frc consts -- 1.5366 3.5926 1.2046 IR Inten -- 93.0191 125.8553 40.8769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.17 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.02 -0.03 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.58 0.05 0.08 -0.15 0.09 0.13 -0.59 0.01 -0.02 8 1 0.12 0.14 0.03 -0.27 -0.29 -0.06 0.05 0.03 0.00 9 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 10 6 0.00 0.01 -0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 12 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 13 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 14 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 15 16 0.00 0.01 0.08 -0.01 0.00 0.14 0.00 0.00 0.08 16 8 0.01 -0.01 -0.18 0.01 -0.01 -0.27 0.00 0.00 -0.14 17 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 18 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 19 1 -0.66 -0.12 0.05 -0.16 -0.10 0.02 0.71 0.06 -0.04 28 29 30 A A A Frequencies -- 1114.6382 1151.5294 1155.3831 Red. masses -- 5.7634 1.2217 1.3539 Frc consts -- 4.2189 0.9545 1.0648 IR Inten -- 37.0424 4.8795 4.0401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 -0.01 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 14 1 0.61 0.11 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 15 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 18 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 19 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5146 1204.4379 1234.9917 Red. masses -- 1.3673 1.1580 1.1518 Frc consts -- 1.0887 0.9897 1.0350 IR Inten -- 22.2387 39.3947 44.0375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 0.02 0.06 0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 -0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 -0.02 -0.05 -0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 -0.01 0.07 0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.10 0.04 0.06 -0.45 0.22 0.46 0.27 0.16 0.39 8 1 -0.26 -0.38 -0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 1 0.27 0.03 0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 6 0.03 0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 11 6 -0.07 0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 -0.26 0.09 -0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 13 1 0.24 -0.47 -0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 0.29 0.07 0.13 0.03 0.01 0.02 -0.01 0.05 0.07 15 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 16 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.04 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.42 0.00 -0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 19 1 -0.02 0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 34 35 36 A A A Frequencies -- 1242.6926 1245.3114 1275.7894 Red. masses -- 1.1660 1.2196 1.4367 Frc consts -- 1.0609 1.1144 1.3778 IR Inten -- 19.1539 4.0835 45.7615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 0.05 -0.01 0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 0.03 0.04 0.01 0.03 0.03 0.01 0.06 -0.01 0.01 4 6 -0.06 0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 -0.01 0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 -0.25 -0.04 -0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 8 1 -0.24 -0.32 -0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 9 1 0.14 -0.01 0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 10 6 0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 11 6 -0.01 0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 0.27 -0.02 0.04 0.29 -0.03 0.05 0.20 0.01 0.04 13 1 -0.04 0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 14 1 0.27 -0.31 -0.33 0.00 0.30 0.42 0.41 0.01 0.14 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 18 1 0.14 -0.48 0.25 0.18 0.47 -0.18 0.48 0.03 0.10 19 1 -0.17 -0.11 0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 37 38 39 A A A Frequencies -- 1282.1205 1304.2989 1347.7368 Red. masses -- 2.0754 1.3126 4.2141 Frc consts -- 2.0101 1.3156 4.5099 IR Inten -- 32.9079 16.5009 1.8380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 15 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 18 1 -0.06 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 19 1 0.00 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.8560 1535.3763 1645.0154 Red. masses -- 4.6876 4.9078 10.4027 Frc consts -- 6.0320 6.8166 16.5859 IR Inten -- 18.4834 35.5416 0.9300 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.01 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 14 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 19 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.5990 2647.9386 2663.5299 Red. masses -- 10.6741 1.0840 1.0861 Frc consts -- 17.0720 4.4781 4.5397 IR Inten -- 16.7213 51.2118 102.2910 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 12 1 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.02 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 19 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.6179 2732.0955 2747.7562 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6094 4.7578 IR Inten -- 65.5907 102.7953 26.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 19 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4827 2757.7556 2767.2903 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8692 IR Inten -- 46.1292 205.9767 130.6614 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.783332449.251912931.99605 X 0.99998 -0.00114 0.00653 Y 0.00097 0.99966 0.02607 Z -0.00656 -0.02606 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10314 0.03536 0.02954 Rotational constants (GHZ): 2.14906 0.73685 0.61553 Zero-point vibrational energy 355780.1 (Joules/Mol) 85.03348 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.81 139.83 203.29 324.47 366.56 (Kelvin) 423.60 487.68 565.40 590.03 628.81 654.41 818.25 883.21 919.62 953.99 1074.67 1140.60 1191.43 1229.92 1256.72 1291.32 1358.01 1397.30 1416.37 1522.40 1539.95 1572.54 1603.71 1656.79 1662.34 1672.60 1732.92 1776.88 1787.96 1791.72 1835.57 1844.68 1876.59 1939.09 2126.30 2209.06 2366.81 2370.52 3809.79 3832.22 3901.41 3930.87 3953.40 3960.20 3967.79 3981.51 Zero-point correction= 0.135509 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.057501 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.631 25.914 Vibration 1 0.593 1.984 5.990 Vibration 2 0.603 1.951 3.510 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.138857D-45 -45.857432 -105.590640 Total V=0 0.296805D+17 16.472471 37.929265 Vib (Bot) 0.184512D-59 -59.733975 -137.542560 Vib (Bot) 1 0.748336D+01 0.874097 2.012682 Vib (Bot) 2 0.211285D+01 0.324868 0.748037 Vib (Bot) 3 0.143856D+01 0.157928 0.363643 Vib (Bot) 4 0.875043D+00 -0.057971 -0.133483 Vib (Bot) 5 0.764319D+00 -0.116725 -0.268770 Vib (Bot) 6 0.647958D+00 -0.188453 -0.433930 Vib (Bot) 7 0.548175D+00 -0.261080 -0.601160 Vib (Bot) 8 0.455876D+00 -0.341153 -0.785534 Vib (Bot) 9 0.431394D+00 -0.365126 -0.840734 Vib (Bot) 10 0.396474D+00 -0.401786 -0.925146 Vib (Bot) 11 0.375546D+00 -0.425336 -0.979373 Vib (Bot) 12 0.270965D+00 -0.567087 -1.305766 Vib (Bot) 13 0.239772D+00 -0.620201 -1.428066 Vib (V=0) 0.394392D+03 2.595928 5.977345 Vib (V=0) 1 0.800004D+01 0.903092 2.079447 Vib (V=0) 2 0.267120D+01 0.426707 0.982529 Vib (V=0) 3 0.202298D+01 0.305991 0.704569 Vib (V=0) 4 0.150782D+01 0.178349 0.410664 Vib (V=0) 5 0.141334D+01 0.150246 0.345953 Vib (V=0) 6 0.131844D+01 0.120061 0.276452 Vib (V=0) 7 0.124195D+01 0.094106 0.216686 Vib (V=0) 8 0.117663D+01 0.070639 0.162651 Vib (V=0) 9 0.116038D+01 0.064600 0.148747 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112533D+01 0.051279 0.118075 Vib (V=0) 12 0.106870D+01 0.028857 0.066445 Vib (V=0) 13 0.105452D+01 0.023054 0.053084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879080D+06 5.944028 13.686631 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029692 -0.000022143 0.000002728 2 6 -0.000026003 0.000002809 -0.000004422 3 6 0.000003026 0.000019778 -0.000002189 4 6 0.000029642 -0.000038262 0.000003840 5 6 -0.000039089 -0.000011933 -0.000004312 6 6 0.000017959 0.000031480 -0.000000902 7 1 -0.000001170 -0.000000623 0.000002288 8 1 -0.000003276 0.000004569 -0.000000601 9 1 0.000004620 0.000004253 0.000001608 10 6 -0.000009773 0.000008139 -0.000004024 11 6 -0.000012496 0.000016062 -0.000009621 12 1 0.000004652 0.000000249 0.000001721 13 1 -0.000002756 -0.000006062 0.000001884 14 1 0.000004182 0.000001293 0.000001627 15 16 -0.000016003 0.000066985 0.000145602 16 8 -0.000015913 0.000002965 -0.000110034 17 8 0.000033502 -0.000073016 -0.000030545 18 1 0.000003853 -0.000002434 0.000003996 19 1 -0.000004649 -0.000004109 0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145602 RMS 0.000030917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110395 RMS 0.000014926 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08911 0.09103 Eigenvalues --- 0.09384 0.10662 0.10920 0.11173 0.11241 Eigenvalues --- 0.14501 0.15119 0.15695 0.15869 0.16007 Eigenvalues --- 0.16695 0.19253 0.20702 0.24240 0.24997 Eigenvalues --- 0.25241 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35816 0.37865 0.40882 Eigenvalues --- 0.48226 0.49698 0.52477 0.53136 0.53984 Eigenvalues --- 0.68853 Angle between quadratic step and forces= 73.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037393 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63302 -0.00003 0.00000 -0.00012 -0.00012 2.63290 R2 2.64554 0.00001 0.00000 0.00011 0.00011 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66240 0.00000 0.00000 0.00008 0.00008 2.66248 R5 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 R6 2.65470 -0.00003 0.00000 -0.00012 -0.00012 2.65458 R7 2.81657 -0.00002 0.00000 -0.00005 -0.00005 2.81652 R8 2.65757 0.00002 0.00000 0.00012 0.00012 2.65769 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63344 -0.00002 0.00000 -0.00012 -0.00012 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09410 0.00000 0.00000 -0.00001 -0.00001 2.09409 R14 3.44485 0.00000 0.00000 0.00005 0.00005 3.44490 R15 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 R16 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R17 2.69681 0.00001 0.00000 0.00009 0.00009 2.69690 R18 2.10127 0.00000 0.00000 -0.00003 -0.00003 2.10124 R19 2.76629 0.00011 0.00000 0.00025 0.00025 2.76654 R20 3.18901 -0.00008 0.00000 -0.00053 -0.00053 3.18848 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09559 0.00001 0.00000 0.00009 0.00009 2.09569 A3 2.09489 -0.00001 0.00000 -0.00010 -0.00010 2.09479 A4 2.10869 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08667 0.00001 0.00000 0.00010 0.00010 2.08676 A6 2.08782 -0.00001 0.00000 -0.00008 -0.00008 2.08774 A7 2.08042 0.00001 0.00000 0.00003 0.00003 2.08045 A8 2.05708 0.00000 0.00000 0.00000 0.00000 2.05707 A9 2.14551 0.00000 0.00000 -0.00003 -0.00003 2.14548 A10 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08626 A11 2.15998 0.00000 0.00000 0.00008 0.00008 2.16006 A12 2.03657 0.00000 0.00000 -0.00007 -0.00007 2.03651 A13 2.10884 0.00000 0.00000 -0.00001 -0.00001 2.10883 A14 2.08860 0.00000 0.00000 -0.00008 -0.00008 2.08852 A15 2.08575 0.00001 0.00000 0.00009 0.00009 2.08584 A16 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A17 2.09653 -0.00001 0.00000 -0.00011 -0.00011 2.09642 A18 2.09721 0.00001 0.00000 0.00010 0.00010 2.09731 A19 1.93640 0.00000 0.00000 0.00005 0.00005 1.93645 A20 1.98441 0.00000 0.00000 -0.00016 -0.00016 1.98425 A21 1.91347 0.00000 0.00000 0.00001 0.00001 1.91348 A22 1.89558 0.00000 0.00000 0.00001 0.00001 1.89559 A23 1.85355 0.00000 0.00000 -0.00004 -0.00004 1.85352 A24 1.87490 0.00000 0.00000 0.00014 0.00014 1.87503 A25 1.95179 0.00001 0.00000 0.00004 0.00004 1.95183 A26 2.00159 -0.00001 0.00000 -0.00001 -0.00001 2.00157 A27 1.92870 0.00000 0.00000 0.00005 0.00005 1.92875 A28 1.78360 0.00000 0.00000 -0.00003 -0.00003 1.78357 A29 1.90892 0.00000 0.00000 0.00005 0.00005 1.90897 A30 1.88245 0.00000 0.00000 -0.00011 -0.00011 1.88234 A31 1.87792 -0.00002 0.00000 -0.00024 -0.00024 1.87767 A32 1.69654 0.00001 0.00000 0.00005 0.00005 1.69659 A33 1.91609 0.00001 0.00000 0.00030 0.00030 1.91639 A34 2.05577 0.00000 0.00000 0.00026 0.00026 2.05603 D1 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D2 -3.13874 0.00000 0.00000 -0.00003 -0.00003 -3.13877 D3 3.13923 0.00000 0.00000 0.00000 0.00000 3.13924 D4 0.00074 0.00000 0.00000 -0.00004 -0.00004 0.00070 D5 0.00182 0.00000 0.00000 0.00004 0.00004 0.00185 D6 3.14071 0.00000 0.00000 0.00007 0.00007 3.14078 D7 -3.13767 0.00000 0.00000 0.00005 0.00005 -3.13762 D8 0.00123 0.00000 0.00000 0.00008 0.00008 0.00131 D9 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00014 D10 3.12206 0.00000 0.00000 -0.00010 -0.00010 3.12195 D11 3.13869 0.00000 0.00000 -0.00002 -0.00002 3.13867 D12 -0.02264 0.00000 0.00000 -0.00006 -0.00006 -0.02270 D13 -0.00170 0.00000 0.00000 0.00006 0.00006 -0.00164 D14 -3.11348 0.00000 0.00000 0.00008 0.00008 -3.11340 D15 -3.12251 0.00000 0.00000 0.00011 0.00011 -3.12240 D16 0.04890 0.00000 0.00000 0.00013 0.00013 0.04902 D17 0.61539 0.00000 0.00000 -0.00042 -0.00042 0.61497 D18 2.75803 0.00000 0.00000 -0.00048 -0.00048 2.75754 D19 -1.42639 0.00000 0.00000 -0.00041 -0.00041 -1.42680 D20 -2.54673 0.00000 0.00000 -0.00046 -0.00046 -2.54719 D21 -0.40409 0.00000 0.00000 -0.00053 -0.00053 -0.40462 D22 1.69468 0.00000 0.00000 -0.00045 -0.00045 1.69423 D23 0.00332 0.00000 0.00000 -0.00002 -0.00002 0.00330 D24 -3.13600 0.00000 0.00000 -0.00006 -0.00006 -3.13606 D25 3.11717 0.00000 0.00000 -0.00003 -0.00003 3.11714 D26 -0.02215 0.00000 0.00000 -0.00007 -0.00007 -0.02222 D27 -2.25573 0.00000 0.00000 0.00066 0.00066 -2.25507 D28 -0.23547 0.00000 0.00000 0.00064 0.00064 -0.23484 D29 1.89649 0.00000 0.00000 0.00052 0.00052 1.89702 D30 0.91490 0.00000 0.00000 0.00067 0.00067 0.91557 D31 2.93515 0.00000 0.00000 0.00065 0.00065 2.93580 D32 -1.21607 0.00000 0.00000 0.00054 0.00054 -1.21553 D33 -0.00337 0.00000 0.00000 -0.00003 -0.00003 -0.00340 D34 3.14093 0.00000 0.00000 -0.00007 -0.00007 3.14086 D35 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D36 -0.00293 0.00000 0.00000 -0.00003 -0.00003 -0.00297 D37 -1.18403 -0.00001 0.00000 0.00008 0.00008 -1.18395 D38 0.79611 0.00001 0.00000 0.00035 0.00035 0.79646 D39 0.98087 -0.00001 0.00000 0.00004 0.00004 0.98091 D40 2.96101 0.00001 0.00000 0.00031 0.00031 2.96132 D41 2.97876 0.00000 0.00000 0.00007 0.00007 2.97883 D42 -1.32429 0.00001 0.00000 0.00034 0.00034 -1.32395 D43 0.84828 0.00000 0.00000 -0.00071 -0.00071 0.84757 D44 2.96356 0.00000 0.00000 -0.00068 -0.00068 2.96287 D45 -1.30859 0.00000 0.00000 -0.00069 -0.00069 -1.30928 D46 -1.06474 0.00000 0.00000 0.00020 0.00020 -1.06454 D47 0.88431 -0.00001 0.00000 0.00004 0.00004 0.88435 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001332 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-5.379587D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4639 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.6876 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0687 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0282 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8192 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5571 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6235 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1993 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8617 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9288 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5345 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7579 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.687 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8275 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6679 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5045 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7163 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1221 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1614 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9475 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6983 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6338 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.6086 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.2008 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.4237 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8293 -DE/DX = 0.0 ! ! A26 A(4,11,17) 114.6824 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5062 -DE/DX = 0.0 ! ! A28 A(14,11,17) 102.1927 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.373 -DE/DX = 0.0 ! ! A30 A(17,11,18) 107.8562 -DE/DX = 0.0 ! ! A31 A(10,15,16) 107.5967 -DE/DX = 0.0 ! ! A32 A(10,15,17) 97.2046 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7839 -DE/DX = 0.0 ! ! A34 A(11,17,15) 117.7869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0141 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8366 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8649 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0424 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.104 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9493 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.775 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0703 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0114 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8806 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8337 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.297 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0977 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3895 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9067 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8015 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2592 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 158.0232 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.7259 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9168 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.1528 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.0981 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1901 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6798 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6006 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2692 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2437 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -13.4915 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.6611 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4197 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 168.1719 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6756 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.193 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9618 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.677 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1681 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -67.8397 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 45.6139 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 56.1998 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 169.6534 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) 170.6702 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -75.8762 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) 48.6026 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) 169.7993 -DE/DX = 0.0 ! ! D45 D(18,11,17,15) -74.9769 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) -61.0053 -DE/DX = 0.0 ! ! 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