Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11292. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product o ptimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 2.25215 1.17507 2.22947 C 0.90964 1.55431 2.28461 C -0.07021 0.77307 1.65877 C 0.29649 -0.39979 0.97029 C 1.65245 -0.76342 0.9049 C 2.62241 0.0189 1.5333 H 3.0102 1.78081 2.72251 H 0.62449 2.4624 2.8148 H 1.9487 -1.66325 0.3691 H 3.67073 -0.27245 1.48272 O -1.22357 0.67401 -1.51017 O -2.65536 0.4731 0.61635 S -2.08758 -0.32502 -0.47315 C -1.51139 1.19699 1.66867 H -1.65419 2.26055 1.94724 H -2.13579 0.56476 2.32902 C -0.73738 -1.26671 0.35355 H -0.31401 -1.96008 -0.39666 H -1.18841 -1.92789 1.12703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,7) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.4008 estimate D2E/DX2 ! ! R5 R(2,8) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,14) 1.5023 estimate D2E/DX2 ! ! R8 R(4,5) 1.4054 estimate D2E/DX2 ! ! R9 R(4,17) 1.4835 estimate D2E/DX2 ! ! R10 R(5,6) 1.3956 estimate D2E/DX2 ! ! R11 R(5,9) 1.0884 estimate D2E/DX2 ! ! R12 R(6,10) 1.0892 estimate D2E/DX2 ! ! R13 R(11,13) 1.6793 estimate D2E/DX2 ! ! R14 R(12,13) 1.4651 estimate D2E/DX2 ! ! R15 R(12,14) 1.7147 estimate D2E/DX2 ! ! R16 R(13,17) 1.8421 estimate D2E/DX2 ! ! R17 R(14,15) 1.1087 estimate D2E/DX2 ! ! R18 R(14,16) 1.1071 estimate D2E/DX2 ! ! R19 R(17,18) 1.1058 estimate D2E/DX2 ! ! R20 R(17,19) 1.113 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8987 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0433 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0571 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2319 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8207 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.9473 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0446 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.7129 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.205 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2983 estimate D2E/DX2 ! ! A11 A(3,4,17) 120.554 estimate D2E/DX2 ! ! A12 A(5,4,17) 120.123 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.3031 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9632 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.7319 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2133 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.9151 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.8716 estimate D2E/DX2 ! ! A19 A(13,12,14) 115.3298 estimate D2E/DX2 ! ! A20 A(11,13,12) 109.5453 estimate D2E/DX2 ! ! A21 A(11,13,17) 101.7794 estimate D2E/DX2 ! ! A22 A(12,13,17) 103.227 estimate D2E/DX2 ! ! A23 A(3,14,12) 121.1219 estimate D2E/DX2 ! ! A24 A(3,14,15) 113.3235 estimate D2E/DX2 ! ! A25 A(3,14,16) 112.5715 estimate D2E/DX2 ! ! A26 A(12,14,15) 118.2473 estimate D2E/DX2 ! ! A27 A(12,14,16) 75.4448 estimate D2E/DX2 ! ! A28 A(15,14,16) 108.9857 estimate D2E/DX2 ! ! A29 A(4,17,13) 113.4942 estimate D2E/DX2 ! ! A30 A(4,17,18) 112.4351 estimate D2E/DX2 ! ! A31 A(4,17,19) 109.9155 estimate D2E/DX2 ! ! A32 A(13,17,18) 107.2596 estimate D2E/DX2 ! ! A33 A(13,17,19) 108.574 estimate D2E/DX2 ! ! A34 A(18,17,19) 104.7218 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.7523 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.121 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.5895 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.5372 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6252 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.4622 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.7166 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.1959 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.011 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -177.7665 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.8622 estimate D2E/DX2 ! ! D12 D(8,2,3,14) 2.1067 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8505 estimate D2E/DX2 ! ! D14 D(2,3,4,17) 177.3441 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 176.9388 estimate D2E/DX2 ! ! D16 D(14,3,4,17) -4.8666 estimate D2E/DX2 ! ! D17 D(2,3,14,12) 165.4457 estimate D2E/DX2 ! ! D18 D(2,3,14,15) 15.8629 estimate D2E/DX2 ! ! D19 D(2,3,14,16) -108.3931 estimate D2E/DX2 ! ! D20 D(4,3,14,12) -12.3284 estimate D2E/DX2 ! ! D21 D(4,3,14,15) -161.9112 estimate D2E/DX2 ! ! D22 D(4,3,14,16) 73.8328 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.9793 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.5195 estimate D2E/DX2 ! ! D25 D(17,4,5,6) -177.2232 estimate D2E/DX2 ! ! D26 D(17,4,5,9) 2.278 estimate D2E/DX2 ! ! D27 D(3,4,17,13) 40.5847 estimate D2E/DX2 ! ! D28 D(3,4,17,18) 162.5558 estimate D2E/DX2 ! ! D29 D(3,4,17,19) -81.2119 estimate D2E/DX2 ! ! D30 D(5,4,17,13) -141.2356 estimate D2E/DX2 ! ! D31 D(5,4,17,18) -19.2645 estimate D2E/DX2 ! ! D32 D(5,4,17,19) 96.9678 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.2459 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.6666 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.7482 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.1643 estimate D2E/DX2 ! ! D37 D(14,12,13,11) -65.1049 estimate D2E/DX2 ! ! D38 D(14,12,13,17) 42.7119 estimate D2E/DX2 ! ! D39 D(13,12,14,3) -13.7649 estimate D2E/DX2 ! ! D40 D(13,12,14,15) 134.3801 estimate D2E/DX2 ! ! D41 D(13,12,14,16) -121.6117 estimate D2E/DX2 ! ! D42 D(11,13,17,4) 53.75 estimate D2E/DX2 ! ! D43 D(11,13,17,18) -71.0568 estimate D2E/DX2 ! ! D44 D(11,13,17,19) 176.2912 estimate D2E/DX2 ! ! D45 D(12,13,17,4) -59.833 estimate D2E/DX2 ! ! D46 D(12,13,17,18) 175.3602 estimate D2E/DX2 ! ! D47 D(12,13,17,19) 62.7082 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 2.252152 1.175074 2.229471 2 6 0 0.909636 1.554313 2.284607 3 6 0 -0.070209 0.773066 1.658773 4 6 0 0.296489 -0.399791 0.970287 5 6 0 1.652451 -0.763419 0.904903 6 6 0 2.622407 0.018899 1.533304 7 1 0 3.010201 1.780815 2.722515 8 1 0 0.624490 2.462397 2.814797 9 1 0 1.948702 -1.663251 0.369097 10 1 0 3.670733 -0.272446 1.482721 11 8 0 -1.223571 0.674005 -1.510174 12 8 0 -2.655363 0.473098 0.616354 13 16 0 -2.087581 -0.325017 -0.473153 14 6 0 -1.511395 1.196994 1.668670 15 1 0 -1.654186 2.260548 1.947236 16 1 0 -2.135788 0.564756 2.329019 17 6 0 -0.737384 -1.266707 0.353547 18 1 0 -0.314015 -1.960079 -0.396661 19 1 0 -1.188414 -1.927887 1.127029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396141 0.000000 3 C 2.425008 1.400754 0.000000 4 C 2.808978 2.433497 1.408571 0.000000 5 C 2.423195 2.797721 2.428305 1.405394 0.000000 6 C 1.399456 2.419822 2.799052 2.429441 1.395609 7 H 1.088417 2.157646 3.411162 3.897380 3.408859 8 H 2.156175 1.089507 2.161675 3.420807 3.887196 9 H 3.407222 3.886072 3.416857 2.165080 1.088371 10 H 2.159936 3.406425 3.888283 3.415308 2.156013 11 O 5.129977 4.441382 3.373763 3.101017 4.021230 12 O 5.213312 4.081828 2.803505 3.098489 4.491046 13 S 5.328014 4.485581 3.133797 2.787992 4.009872 14 C 3.805162 2.523578 1.502274 2.511156 3.799537 15 H 4.064158 2.680628 2.191984 3.440489 4.600509 16 H 4.431299 3.202469 2.181569 2.948300 4.259450 17 C 4.291702 3.794710 2.511854 1.483511 2.503718 18 H 4.828143 4.586663 3.428460 2.162352 2.644438 19 H 4.762483 4.226999 2.971243 2.136489 3.078286 6 7 8 9 10 6 C 0.000000 7 H 2.160776 0.000000 8 H 3.406550 2.482879 0.000000 9 H 2.153807 4.304293 4.975536 0.000000 10 H 1.089233 2.487825 4.305043 2.477880 0.000000 11 O 4.948077 6.088144 5.031804 4.365518 5.814414 12 O 5.376054 6.184226 4.421301 5.081588 6.428524 13 S 5.131095 6.374496 5.092703 4.334955 6.081644 14 C 4.300529 4.679344 2.734384 4.673560 5.389646 15 H 4.846192 4.752652 2.446583 5.555855 5.914947 16 H 4.855054 5.302343 3.384695 5.048601 5.927294 17 C 3.785870 5.379943 4.671046 2.715244 4.657799 18 H 4.032827 5.896945 5.545499 2.407152 4.717881 19 H 4.298535 5.824810 5.040812 3.238208 5.145709 11 12 13 14 15 11 O 0.000000 12 O 2.571481 0.000000 13 S 1.679277 1.465056 0.000000 14 C 3.234410 1.714660 2.689965 0.000000 15 H 3.828345 2.443068 3.568089 1.108664 0.000000 16 H 3.947592 1.792089 2.940440 1.107093 1.803722 17 C 2.734264 2.602812 1.842076 2.898010 3.977675 18 H 3.000934 3.525402 2.413466 3.958083 5.010350 19 H 3.704851 2.859625 2.436857 3.187879 4.293329 16 17 18 19 16 H 0.000000 17 C 3.035174 0.000000 18 H 4.137993 1.105812 0.000000 19 H 2.924990 1.113042 1.757055 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 -3.051596 0.498190 0.334499 2 6 0 -1.945568 1.337602 0.188556 3 6 0 -0.700359 0.807193 -0.172324 4 6 0 -0.559718 -0.577437 -0.389331 5 6 0 -1.674682 -1.416514 -0.222184 6 6 0 -2.912538 -0.879972 0.134974 7 1 0 -4.019223 0.914460 0.608487 8 1 0 -2.052048 2.408539 0.358214 9 1 0 -1.576341 -2.488968 -0.379415 10 1 0 -3.773285 -1.536149 0.257342 11 8 0 1.794903 -0.575774 1.628605 12 8 0 2.088036 1.031598 -0.357079 13 16 0 2.192890 -0.383214 0.008575 14 6 0 0.507799 1.693062 -0.283763 15 1 0 0.374357 2.680559 0.202220 16 1 0 0.825856 1.847950 -1.332812 17 6 0 0.739086 -1.143824 -0.828785 18 1 0 0.800347 -2.235734 -0.665081 19 1 0 0.856047 -1.015640 -1.928217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0723519 0.7312522 0.6277213 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.766680547920 0.941442386500 0.632111545096 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 -3.676590682921 2.527702110834 0.356318344723 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 -1.323487336607 1.525374379297 -0.325644498004 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 -1.057713813960 -1.091198011843 -0.735728065544 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 -3.164691260862 -2.676822793074 -0.419866514052 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 -5.503899067343 -1.662905958036 0.255064635128 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 -7.595230874213 1.728078293027 1.149874483875 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 -3.877808623605 4.551478262674 0.676925632986 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 -2.978852848097 -4.703467216529 -0.716991279930 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 H10 Shell 10 S 6 bf 28 - 28 -7.130475795381 -2.902901331137 0.486305984369 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 O11 Shell 11 SP 6 bf 29 - 32 3.391875268439 -1.088054924441 3.077617886713 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 O12 Shell 12 SP 6 bf 33 - 36 3.945816007501 1.949437471388 -0.674781236139 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 S13 Shell 13 SPD 6 bf 37 - 45 4.143961305322 -0.724168569691 0.016203929826 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 C14 Shell 14 SP 6 bf 46 - 49 0.959600936782 3.199423589536 -0.536234687197 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 H15 Shell 15 S 6 bf 50 - 50 0.707431481021 5.065521721326 0.382140178320 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 H16 Shell 16 S 6 bf 51 - 51 1.560642169881 3.492118981463 -2.518649718986 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 C17 Shell 17 SP 6 bf 52 - 55 1.396670279440 -2.161513368182 -1.566177032555 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 H18 Shell 18 S 6 bf 56 - 56 1.512437548295 -4.224924294364 -1.256821511372 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 1.617694809767 -1.919281687173 -3.643802216635 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 341.5384395217 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) = 0.193155247952E-01 A.U. after 22 cycles NFock= 21 Conv=0.54D-08 -V/T= 1.0006 ********************************************************************** 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 -- -1.18070 -1.11111 -1.01484 -1.00198 -0.95421 Alpha occ. eigenvalues -- -0.90114 -0.87574 -0.79885 -0.79187 -0.71258 Alpha occ. eigenvalues -- -0.65253 -0.62685 -0.59558 -0.57865 -0.56100 Alpha occ. eigenvalues -- -0.54172 -0.53631 -0.52930 -0.52257 -0.50167 Alpha occ. eigenvalues -- -0.47563 -0.46076 -0.45111 -0.42144 -0.38767 Alpha occ. eigenvalues -- -0.36676 -0.36189 -0.34910 -0.31624 Alpha virt. eigenvalues -- -0.02864 -0.00034 0.00533 0.02685 0.05339 Alpha virt. eigenvalues -- 0.06193 0.08623 0.11470 0.12925 0.15253 Alpha virt. eigenvalues -- 0.16152 0.16753 0.17020 0.17288 0.17921 Alpha virt. eigenvalues -- 0.18171 0.18515 0.19440 0.20285 0.20622 Alpha virt. eigenvalues -- 0.21328 0.21458 0.21730 0.21863 0.22074 Alpha virt. eigenvalues -- 0.23062 0.23675 0.25193 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18070 -1.11111 -1.01484 -1.00198 -0.95421 1 1 C 1S 0.01625 0.33617 -0.35727 -0.05658 0.22274 2 1PX 0.01144 0.12025 -0.03864 0.04658 0.03913 3 1PY -0.00323 -0.04630 0.03465 0.12876 0.09467 4 1PZ -0.00295 -0.03434 0.01349 0.00520 0.00305 5 2 C 1S 0.03095 0.35776 -0.20478 0.26542 0.27051 6 1PX 0.01791 0.02503 0.11774 0.13413 -0.06296 7 1PY -0.01365 -0.12789 0.05311 0.03532 -0.00964 8 1PZ -0.00521 -0.02439 -0.02055 -0.02870 0.01429 9 3 C 1S 0.11203 0.38395 0.14086 0.38840 0.01372 10 1PX 0.04355 -0.09491 0.14212 0.04358 -0.09960 11 1PY -0.02716 -0.07513 -0.08653 0.16865 0.07602 12 1PZ -0.00896 0.00810 -0.04815 0.00697 0.04192 13 4 C 1S 0.13640 0.38147 0.34907 -0.09988 -0.17981 14 1PX 0.04933 -0.10445 0.14221 0.04854 0.08118 15 1PY 0.02027 0.05148 -0.02525 0.19920 0.05555 16 1PZ -0.00279 0.02588 -0.04412 0.01163 0.00665 17 5 C 1S 0.04280 0.34873 0.02294 -0.32884 -0.27695 18 1PX 0.02267 -0.00076 0.17554 0.03300 -0.02049 19 1PY 0.01865 0.13303 -0.01490 -0.01459 -0.01248 20 1PZ -0.00240 0.01338 -0.04506 -0.00766 0.00946 21 6 C 1S 0.01796 0.33517 -0.27907 -0.28488 -0.07791 22 1PX 0.01228 0.10506 0.01945 -0.06086 -0.08160 23 1PY 0.00493 0.07755 -0.09528 0.03586 0.11336 24 1PZ -0.00225 -0.01666 -0.01571 0.01995 0.03459 25 7 H 1S 0.00271 0.09516 -0.13815 -0.02068 0.10222 26 8 H 1S 0.00869 0.10595 -0.07412 0.13260 0.12192 27 9 H 1S 0.01455 0.10160 0.03177 -0.14202 -0.12068 28 10 H 1S 0.00324 0.09517 -0.10705 -0.11600 -0.03524 29 11 O 1S 0.10014 -0.01156 0.09609 -0.10555 0.48564 30 1PX 0.01091 -0.00672 -0.00484 -0.01274 0.04344 31 1PY 0.03166 -0.00744 -0.01144 -0.00031 0.01153 32 1PZ -0.10403 0.01069 -0.05523 0.05894 -0.19887 33 12 O 1S 0.63818 -0.16570 -0.33132 0.08259 -0.34121 34 1PX -0.05503 -0.01734 -0.05131 -0.10024 0.05366 35 1PY -0.26025 0.05725 0.04834 0.08667 -0.08464 36 1PZ 0.07412 -0.02022 -0.02490 -0.02280 0.05112 37 13 S 1S 0.53088 -0.07672 0.08797 -0.16200 0.36378 38 1PX -0.12748 -0.02008 -0.12084 0.02265 -0.07976 39 1PY 0.24994 -0.07211 -0.17276 0.03821 -0.12931 40 1PZ -0.04083 0.00252 0.01716 -0.02879 0.19404 41 1D 0 -0.02282 0.00543 0.01639 -0.00512 0.03770 42 1D+1 0.00860 0.00148 0.00947 0.00050 -0.00821 43 1D-1 -0.03394 0.00963 0.02002 0.00160 0.00495 44 1D+2 -0.05718 0.01879 0.03794 0.00315 0.01596 45 1D-2 -0.00615 0.00225 0.01135 -0.01251 0.01338 46 14 C 1S 0.13197 0.11300 0.12130 0.45519 -0.12728 47 1PX 0.04691 -0.08385 -0.06149 -0.09189 -0.07298 48 1PY -0.07192 -0.03248 -0.03833 -0.01854 0.01112 49 1PZ -0.00814 0.00057 -0.01396 -0.02105 0.03765 50 15 H 1S 0.03214 0.04502 0.03559 0.19943 -0.03864 51 16 H 1S 0.07163 0.03860 0.04849 0.20084 -0.09224 52 17 C 1S 0.19214 0.11423 0.42616 -0.16388 0.06326 53 1PX 0.03784 -0.08387 -0.07412 0.01098 0.12662 54 1PY 0.07075 0.02025 0.03075 0.03520 0.00351 55 1PZ 0.03994 0.01504 0.02891 -0.01790 0.04180 56 18 H 1S 0.05848 0.04601 0.17891 -0.09403 0.03103 57 19 H 1S 0.07549 0.04414 0.17444 -0.06017 0.01192 6 7 8 9 10 O O O O O Eigenvalues -- -0.90114 -0.87574 -0.79885 -0.79187 -0.71258 1 1 C 1S -0.15049 0.29458 0.19908 -0.16068 -0.19587 2 1PX -0.05852 -0.12143 -0.01291 0.12272 0.06478 3 1PY -0.17140 -0.10596 0.15586 0.19216 -0.14911 4 1PZ -0.00722 0.01390 0.02094 -0.00363 -0.03539 5 2 C 1S -0.25292 -0.11901 0.04637 0.31655 0.10036 6 1PX 0.09271 -0.15528 -0.22269 0.00914 0.24149 7 1PY 0.02158 0.01732 -0.00441 0.18551 0.02509 8 1PZ -0.01667 0.03646 0.04834 0.02208 -0.05754 9 3 C 1S 0.02315 -0.19831 -0.21478 -0.17568 0.16335 10 1PX 0.15231 0.17253 0.00181 -0.14438 -0.14159 11 1PY 0.07964 0.12084 -0.08715 0.30410 0.07755 12 1PZ -0.02054 -0.03201 -0.01976 0.07670 0.02884 13 4 C 1S -0.10151 -0.19020 0.16604 -0.22579 -0.12676 14 1PX -0.09875 0.20537 0.00944 -0.07890 0.13324 15 1PY 0.01648 -0.07219 -0.16557 -0.29483 0.10518 16 1PZ 0.04246 -0.06930 -0.04164 -0.01601 -0.06163 17 5 C 1S 0.20858 -0.15631 0.01657 0.33013 -0.15328 18 1PX -0.14939 -0.12742 0.21498 -0.02942 -0.21217 19 1PY -0.01549 -0.05559 0.00661 -0.18340 -0.02046 20 1PZ 0.03610 0.02177 -0.05564 -0.01756 0.03569 21 6 C 1S 0.26273 0.26059 -0.21042 -0.08182 0.21483 22 1PX 0.04378 -0.15048 0.00364 0.16080 -0.09102 23 1PY -0.11818 0.09423 0.11978 -0.20758 -0.12210 24 1PZ -0.02488 0.04537 0.01298 -0.06283 0.00118 25 7 H 1S -0.07549 0.17298 0.13387 -0.09313 -0.16637 26 8 H 1S -0.10725 -0.02920 0.03679 0.25339 0.04011 27 9 H 1S 0.09142 -0.04481 0.02020 0.25622 -0.07093 28 10 H 1S 0.13665 0.15571 -0.13722 -0.04132 0.18906 29 11 O 1S 0.48325 -0.20424 0.43707 -0.05507 0.30703 30 1PX 0.03422 -0.02659 -0.00430 0.00510 -0.02697 31 1PY 0.01796 -0.02023 -0.00304 -0.00880 -0.02378 32 1PZ -0.11802 0.03134 0.03831 -0.00944 0.12127 33 12 O 1S -0.06658 -0.07674 0.29998 -0.00405 0.26640 34 1PX -0.10653 -0.14886 -0.11593 0.00691 0.06614 35 1PY 0.09547 0.09056 0.28730 0.00594 0.15749 36 1PZ 0.03349 -0.06424 -0.02666 -0.00812 -0.06657 37 13 S 1S 0.05030 0.01046 -0.33514 0.07310 -0.29641 38 1PX -0.00951 -0.10252 -0.00262 0.00070 -0.00464 39 1PY -0.02611 -0.11203 0.00322 -0.04149 -0.01920 40 1PZ 0.22807 -0.12514 0.14137 -0.03406 -0.02353 41 1D 0 0.03462 -0.00269 0.01843 0.00015 0.00300 42 1D+1 -0.01833 0.02130 -0.01129 0.00366 0.00555 43 1D-1 -0.00028 0.02059 0.00187 0.00542 0.00310 44 1D+2 0.01160 0.02663 0.01051 -0.00226 -0.00126 45 1D-2 -0.01220 0.00311 -0.00951 0.00750 0.01444 46 14 C 1S 0.35235 0.30566 0.04624 0.09599 -0.19124 47 1PX -0.00131 0.06225 0.21087 0.00373 -0.02859 48 1PY 0.03571 0.05783 0.05183 0.15146 -0.09009 49 1PZ -0.02530 -0.06139 -0.05493 0.01535 0.02649 50 15 H 1S 0.16703 0.14613 0.02316 0.13026 -0.12882 51 16 H 1S 0.17003 0.18819 0.09870 0.04941 -0.10807 52 17 C 1S -0.26609 0.33885 0.04875 0.10930 0.24799 53 1PX 0.02532 0.08260 -0.19933 0.08661 0.00464 54 1PY 0.00928 -0.02880 -0.05958 -0.14668 -0.10679 55 1PZ 0.04273 -0.05020 -0.01898 -0.03722 -0.16909 56 18 H 1S -0.11730 0.16439 0.04898 0.13615 0.16153 57 19 H 1S -0.13906 0.18302 0.01730 0.06711 0.20918 11 12 13 14 15 O O O O O Eigenvalues -- -0.65253 -0.62685 -0.59558 -0.57865 -0.56100 1 1 C 1S -0.07229 0.05035 -0.11840 -0.13127 0.04538 2 1PX 0.31421 0.03854 0.01727 0.17371 0.24233 3 1PY -0.04408 -0.24655 -0.14020 -0.01204 0.10044 4 1PZ -0.08017 -0.03989 0.02044 -0.07634 0.01248 5 2 C 1S 0.02582 -0.12600 0.09971 0.10162 -0.02550 6 1PX -0.03339 0.16714 0.13014 -0.16797 -0.20252 7 1PY -0.23807 -0.19052 0.14233 0.22240 -0.14726 8 1PZ -0.02976 -0.06017 0.05950 0.01191 0.12371 9 3 C 1S -0.08292 -0.01075 -0.08130 -0.23155 -0.00895 10 1PX -0.19078 -0.13247 -0.12493 -0.01307 0.23667 11 1PY -0.15285 0.14764 -0.02855 -0.09060 -0.03526 12 1PZ 0.00604 0.05754 0.16771 -0.11906 0.12083 13 4 C 1S -0.10493 -0.02488 0.14286 0.16212 -0.07599 14 1PX -0.15196 -0.17519 0.09744 0.06986 0.19400 15 1PY 0.11209 -0.17270 -0.12856 -0.02213 0.08766 16 1PZ 0.06985 -0.00208 0.11719 -0.16531 0.03002 17 5 C 1S -0.02031 -0.04198 -0.13633 -0.10121 0.01514 18 1PX -0.11811 0.17250 0.11363 -0.09843 -0.24894 19 1PY 0.20948 0.19498 0.11421 0.29368 -0.03824 20 1PZ 0.06128 -0.02688 0.06471 -0.01448 0.09864 21 6 C 1S -0.02562 -0.03345 0.12281 0.13714 -0.00400 22 1PX 0.26432 0.04654 -0.19212 0.03733 0.28154 23 1PY 0.08941 0.30570 -0.02148 -0.06437 -0.02473 24 1PZ -0.04929 0.02256 0.08509 -0.05878 -0.02960 25 7 H 1S -0.23841 -0.06661 -0.10377 -0.19179 -0.09827 26 8 H 1S -0.14179 -0.19781 0.14896 0.22415 -0.08693 27 9 H 1S -0.15418 -0.12811 -0.14331 -0.26325 0.00868 28 10 H 1S -0.18656 -0.16171 0.18189 0.07330 -0.15223 29 11 O 1S -0.07311 0.03536 -0.22998 0.06956 -0.02636 30 1PX -0.01321 0.04390 0.01922 0.01468 -0.02828 31 1PY -0.03703 0.00656 0.01256 0.03688 0.07565 32 1PZ -0.06732 0.03489 -0.20855 0.07583 0.01336 33 12 O 1S 0.01802 0.02800 0.07658 -0.11726 -0.03094 34 1PX -0.27479 0.31893 -0.11616 0.11557 -0.09122 35 1PY 0.19726 -0.06674 0.25509 -0.18062 -0.02131 36 1PZ -0.12705 0.08041 0.22482 -0.02402 0.42280 37 13 S 1S 0.10734 0.01436 0.05396 0.00548 -0.14979 38 1PX -0.13654 0.18123 -0.08924 0.08275 -0.07088 39 1PY -0.19031 0.06144 -0.08505 0.14194 0.14469 40 1PZ -0.04947 0.01354 0.21201 -0.04874 0.12542 41 1D 0 0.02503 -0.01066 -0.00004 -0.00218 -0.03768 42 1D+1 0.01716 -0.01417 -0.01246 0.00005 0.00369 43 1D-1 0.02139 -0.00345 0.03830 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0.00000 0.00000 1.07052 39 1PY 0.00000 0.00000 0.00000 0.74610 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.85057 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1D 0 0.07178 42 1D+1 0.00000 0.05029 43 1D-1 0.00000 0.00000 0.10631 44 1D+2 0.00000 0.00000 0.00000 0.07338 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.03953 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 14 C 1S 1.13579 47 1PX 0.00000 0.75473 48 1PY 0.00000 0.00000 0.98599 49 1PZ 0.00000 0.00000 0.00000 1.12107 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84127 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.84247 52 17 C 1S 0.00000 1.13428 53 1PX 0.00000 0.00000 1.10718 54 1PY 0.00000 0.00000 0.00000 1.19302 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.16705 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 0.80551 57 19 H 1S 0.00000 0.81198 Gross orbital populations: 1 1 1 C 1S 1.10457 2 1PX 1.04918 3 1PY 0.99182 4 1PZ 1.02864 5 2 C 1S 1.10327 6 1PX 0.96586 7 1PY 1.06100 8 1PZ 0.97590 9 3 C 1S 1.09473 10 1PX 0.95846 11 1PY 0.99074 12 1PZ 1.07667 13 4 C 1S 1.07937 14 1PX 0.91627 15 1PY 0.93455 16 1PZ 0.92490 17 5 C 1S 1.10950 18 1PX 0.98521 19 1PY 1.07465 20 1PZ 1.04043 21 6 C 1S 1.10629 22 1PX 1.02462 23 1PY 1.00138 24 1PZ 0.95889 25 7 H 1S 0.84618 26 8 H 1S 0.85272 27 9 H 1S 0.84182 28 10 H 1S 0.85331 29 11 O 1S 1.95318 30 1PX 1.84207 31 1PY 1.76634 32 1PZ 1.22132 33 12 O 1S 1.86648 34 1PX 1.44681 35 1PY 1.44797 36 1PZ 1.78335 37 13 S 1S 1.81272 38 1PX 1.07052 39 1PY 0.74610 40 1PZ 0.85057 41 1D 0 0.07178 42 1D+1 0.05029 43 1D-1 0.10631 44 1D+2 0.07338 45 1D-2 0.03953 46 14 C 1S 1.13579 47 1PX 0.75473 48 1PY 0.98599 49 1PZ 1.12107 50 15 H 1S 0.84127 51 16 H 1S 0.84247 52 17 C 1S 1.13428 53 1PX 1.10718 54 1PY 1.19302 55 1PZ 1.16705 56 18 H 1S 0.80551 57 19 H 1S 0.81198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174214 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.106033 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120603 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.855089 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209798 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.091172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.846180 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852717 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841824 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853311 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.782908 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.544605 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.821214 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.997577 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841271 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842468 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.601528 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805507 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 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811980 Mulliken charges: 1 1 C -0.174214 2 C -0.106033 3 C -0.120603 4 C 0.144911 5 C -0.209798 6 C -0.091172 7 H 0.153820 8 H 0.147283 9 H 0.158176 10 H 0.146689 11 O -0.782908 12 O -0.544605 13 S 1.178786 14 C 0.002423 15 H 0.158729 16 H 0.157532 17 C -0.601528 18 H 0.194493 19 H 0.188020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020394 2 C 0.041249 3 C -0.120603 4 C 0.144911 5 C -0.051622 6 C 0.055517 11 O -0.782908 12 O -0.544605 13 S 1.178786 14 C 0.318685 17 C -0.219015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9257 Y= 1.1573 Z= -5.3193 Tot= 5.7743 N-N= 3.415384395217D+02 E-N=-6.117054677914D+02 KE=-3.417322036656D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.180697 -0.936130 2 O -1.111114 -1.100092 3 O -1.014841 -0.982127 4 O -1.001985 -0.990608 5 O -0.954211 -0.844060 6 O -0.901139 -0.855642 7 O -0.875744 -0.857203 8 O -0.798851 -0.705815 9 O -0.791873 -0.779601 10 O -0.712583 -0.674741 11 O -0.652526 -0.588069 12 O -0.626845 -0.574950 13 O -0.595576 -0.546265 14 O -0.578646 -0.568629 15 O -0.560999 -0.495862 16 O -0.541718 -0.453277 17 O -0.536312 -0.479657 18 O -0.529297 -0.485286 19 O -0.522572 -0.482743 20 O -0.501670 -0.443075 21 O -0.475626 -0.462153 22 O -0.460758 -0.440521 23 O -0.451105 -0.428673 24 O -0.421439 -0.306640 25 O -0.387670 -0.309720 26 O -0.366757 -0.363533 27 O -0.361892 -0.347081 28 O -0.349095 -0.317148 29 O -0.316236 -0.267308 30 V -0.028644 -0.249550 31 V -0.000340 -0.277670 32 V 0.005332 -0.259867 33 V 0.026850 -0.132842 34 V 0.053391 -0.131490 35 V 0.061931 -0.111172 36 V 0.086229 -0.236663 37 V 0.114701 -0.210762 38 V 0.129252 -0.210159 39 V 0.152531 -0.234523 40 V 0.161516 -0.215795 41 V 0.167535 -0.178321 42 V 0.170201 -0.215252 43 V 0.172879 -0.230599 44 V 0.179211 -0.237561 45 V 0.181713 -0.218493 46 V 0.185152 -0.258647 47 V 0.194403 -0.252196 48 V 0.202847 -0.248877 49 V 0.206221 -0.229708 50 V 0.213277 -0.142905 51 V 0.214576 -0.197378 52 V 0.217298 -0.160771 53 V 0.218633 -0.216517 54 V 0.220736 -0.194137 55 V 0.230621 -0.113599 56 V 0.236755 -0.098645 57 V 0.251930 -0.033732 Total kinetic energy from orbitals=-3.417322036656D+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 -0.002882794 0.000947383 0.001756604 2 6 0.000980813 0.003704954 0.000078274 3 6 -0.026599981 0.000911389 -0.023245910 4 6 -0.001625677 -0.002760124 -0.001640351 5 6 0.002340731 0.000157230 0.001606155 6 6 -0.000924990 -0.001964385 -0.001399296 7 1 -0.000089292 0.000150408 0.000022966 8 1 0.000249735 0.000426811 -0.000221599 9 1 -0.000004959 0.000175574 -0.000717750 10 1 0.000301436 0.000088474 -0.000244858 11 8 -0.057454712 -0.069833231 0.068613532 12 8 0.021667714 0.086998864 0.083573298 13 16 0.092241770 0.019114183 -0.145081932 14 6 -0.028042732 -0.032191951 0.019650894 15 1 -0.008117050 -0.006792251 -0.025341504 16 1 0.007417776 0.003600145 0.023551404 17 6 -0.000634368 -0.005971157 0.002110713 18 1 0.001539712 0.000804409 -0.001343336 19 1 -0.000363131 0.002433275 -0.001727304 ------------------------------------------------------------------- Cartesian Forces: Max 0.145081932 RMS 0.033186234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113477449 RMS 0.017053033 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 --- 0.00744 0.01116 0.01448 0.01654 0.01825 Eigenvalues --- 0.02073 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.03479 0.04760 0.06545 0.06994 Eigenvalues --- 0.08047 0.10184 0.10889 0.11592 0.14652 Eigenvalues --- 0.15918 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.17595 0.21024 0.21419 0.21999 0.22637 Eigenvalues --- 0.22725 0.24074 0.24645 0.31441 0.32280 Eigenvalues --- 0.32742 0.32910 0.33048 0.33442 0.34870 Eigenvalues --- 0.34901 0.34996 0.35002 0.38505 0.39923 Eigenvalues --- 0.41505 0.44411 0.45301 0.45849 0.46183 Eigenvalues --- 0.85679 RFO step: Lambda=-7.56646496D-02 EMin= 7.44161038D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.04647358 RMS(Int)= 0.00200877 Iteration 2 RMS(Cart)= 0.00163738 RMS(Int)= 0.00112612 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00112612 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63832 -0.00238 0.00000 -0.00301 -0.00300 2.63532 R2 2.64459 0.00098 0.00000 0.00175 0.00176 2.64635 R3 2.05681 0.00003 0.00000 0.00005 0.00005 2.05686 R4 2.64704 0.00227 0.00000 0.00271 0.00271 2.64975 R5 2.05887 0.00018 0.00000 0.00030 0.00030 2.05917 R6 2.66181 0.01031 0.00000 0.00918 0.00890 2.67072 R7 2.83889 -0.01670 0.00000 -0.03360 -0.03363 2.80526 R8 2.65581 0.00128 0.00000 0.00159 0.00158 2.65739 R9 2.80343 -0.00464 0.00000 -0.00903 -0.00930 2.79413 R10 2.63732 -0.00207 0.00000 -0.00239 -0.00240 2.63492 R11 2.05672 0.00021 0.00000 0.00034 0.00034 2.05707 R12 2.05835 0.00028 0.00000 0.00046 0.00046 2.05881 R13 3.17337 -0.11348 0.00000 -0.17425 -0.17425 2.99913 R14 2.76855 0.09081 0.00000 0.07001 0.06996 2.83851 R15 3.24024 -0.05293 0.00000 -0.14465 -0.14461 3.09563 R16 3.48102 -0.00388 0.00000 -0.01192 -0.01147 3.46955 R17 2.09507 -0.01184 0.00000 -0.02078 -0.02078 2.07430 R18 2.09210 0.00781 0.00000 0.01365 0.01365 2.10575 R19 2.08968 0.00100 0.00000 0.00174 0.00174 2.09142 R20 2.10334 -0.00250 0.00000 -0.00444 -0.00444 2.09891 A1 2.09263 0.00119 0.00000 0.00163 0.00162 2.09425 A2 2.09515 -0.00077 0.00000 -0.00133 -0.00132 2.09383 A3 2.09539 -0.00042 0.00000 -0.00030 -0.00030 2.09510 A4 2.09844 0.00185 0.00000 0.00189 0.00186 2.10030 A5 2.09127 -0.00118 0.00000 -0.00172 -0.00173 2.08954 A6 2.09348 -0.00066 0.00000 -0.00015 -0.00015 2.09332 A7 2.09517 -0.00377 0.00000 -0.00452 -0.00455 2.09063 A8 2.10684 -0.01601 0.00000 -0.02712 -0.02705 2.07979 A9 2.08052 0.01987 0.00000 0.03203 0.03193 2.11245 A10 2.08215 -0.00045 0.00000 0.00093 0.00100 2.08315 A11 2.10406 0.00290 0.00000 -0.00066 -0.00096 2.10310 A12 2.09654 -0.00240 0.00000 0.00014 0.00028 2.09682 A13 2.09969 0.00086 0.00000 0.00015 0.00010 2.09978 A14 2.09375 -0.00058 0.00000 -0.00050 -0.00050 2.09325 A15 2.08972 -0.00026 0.00000 0.00043 0.00043 2.09015 A16 2.09812 0.00036 0.00000 0.00005 0.00002 2.09814 A17 2.09291 -0.00019 0.00000 -0.00006 -0.00005 2.09286 A18 2.09215 -0.00017 0.00000 0.00001 0.00002 2.09217 A19 2.01288 0.01201 0.00000 0.05423 0.05484 2.06772 A20 1.91193 0.00107 0.00000 0.01030 0.01038 1.92231 A21 1.77639 0.00203 0.00000 -0.00448 -0.00412 1.77226 A22 1.80165 -0.01222 0.00000 -0.02009 -0.02030 1.78135 A23 2.11398 -0.01505 0.00000 -0.04347 -0.04718 2.06680 A24 1.97787 0.01561 0.00000 0.03039 0.02446 2.00233 A25 1.96474 -0.00587 0.00000 0.00462 0.00616 1.97090 A26 2.06381 -0.01402 0.00000 -0.07105 -0.07456 1.98925 A27 1.31676 0.02730 0.00000 0.12347 0.12471 1.44147 A28 1.90216 -0.00216 0.00000 0.01087 0.01284 1.91500 A29 1.98085 -0.01552 0.00000 -0.04523 -0.04587 1.93498 A30 1.96236 0.00678 0.00000 0.00910 0.00888 1.97124 A31 1.91839 0.00174 0.00000 0.01290 0.01325 1.93164 A32 1.87203 -0.00007 0.00000 0.00555 0.00550 1.87754 A33 1.89497 0.00893 0.00000 0.01541 0.01572 1.91069 A34 1.82774 -0.00049 0.00000 0.00659 0.00633 1.83407 D1 0.01313 0.00010 0.00000 0.00320 0.00332 0.01646 D2 -3.12625 -0.00223 0.00000 -0.00661 -0.00662 -3.13287 D3 -3.13443 0.00096 0.00000 0.00429 0.00441 -3.13002 D4 0.00938 -0.00137 0.00000 -0.00552 -0.00553 0.00384 D5 -0.01091 0.00123 0.00000 0.00375 0.00386 -0.00705 D6 3.13221 0.00015 0.00000 -0.00214 -0.00217 3.13004 D7 3.13665 0.00038 0.00000 0.00266 0.00278 3.13943 D8 -0.00342 -0.00070 0.00000 -0.00323 -0.00325 -0.00667 D9 -0.00019 -0.00281 0.00000 -0.01253 -0.01284 -0.01303 D10 -3.10261 -0.00622 0.00000 -0.02506 -0.02505 -3.12766 D11 3.13919 -0.00048 0.00000 -0.00271 -0.00288 3.13631 D12 0.03677 -0.00389 0.00000 -0.01524 -0.01509 0.02168 D13 -0.01484 0.00416 0.00000 0.01482 0.01512 0.00028 D14 3.09524 0.00564 0.00000 0.02984 0.03052 3.12575 D15 3.08817 0.00672 0.00000 0.02585 0.02623 3.11439 D16 -0.08494 0.00820 0.00000 0.04086 0.04162 -0.04332 D17 2.88757 -0.01335 0.00000 -0.08474 -0.08350 2.80407 D18 0.27686 0.01590 0.00000 0.09570 0.09644 0.37330 D19 -1.89182 0.01110 0.00000 0.05310 0.05319 -1.83863 D20 -0.21517 -0.01622 0.00000 -0.09636 -0.09504 -0.31021 D21 -2.82588 0.01303 0.00000 0.08407 0.08490 -2.74098 D22 1.28862 0.00824 0.00000 0.04148 0.04165 1.33027 D23 0.01709 -0.00281 0.00000 -0.00791 -0.00803 0.00906 D24 -3.13321 -0.00037 0.00000 0.00283 0.00284 -3.13036 D25 -3.09313 -0.00439 0.00000 -0.02285 -0.02334 -3.11647 D26 0.03976 -0.00194 0.00000 -0.01211 -0.01247 0.02729 D27 0.70834 0.00780 0.00000 0.01445 0.01442 0.72275 D28 2.83713 0.00116 0.00000 -0.00546 -0.00575 2.83138 D29 -1.41741 0.00578 0.00000 0.01649 0.01643 -1.40099 D30 -2.46503 0.00933 0.00000 0.02960 0.02994 -2.43508 D31 -0.33623 0.00269 0.00000 0.00969 0.00977 -0.32646 D32 1.69241 0.00731 0.00000 0.03164 0.03196 1.72436 D33 -0.00429 0.00012 0.00000 -0.00134 -0.00145 -0.00574 D34 3.13577 0.00120 0.00000 0.00454 0.00458 3.14036 D35 -3.13720 -0.00232 0.00000 -0.01205 -0.01230 3.13369 D36 0.00287 -0.00124 0.00000 -0.00617 -0.00627 -0.00340 D37 -1.13629 0.00559 0.00000 0.00202 0.00235 -1.13394 D38 0.74546 0.00277 0.00000 -0.00830 -0.00776 0.73771 D39 -0.24024 0.01246 0.00000 0.07972 0.07683 -0.16341 D40 2.34537 -0.00964 0.00000 -0.07938 -0.07294 2.27243 D41 -2.12252 0.00312 0.00000 0.00291 0.00259 -2.11994 D42 0.93811 0.00296 0.00000 0.00763 0.00759 0.94571 D43 -1.24018 0.00486 0.00000 0.02258 0.02268 -1.21749 D44 3.07686 0.00121 0.00000 0.00486 0.00482 3.08168 D45 -1.04428 0.00514 0.00000 0.00471 0.00439 -1.03990 D46 3.06061 0.00704 0.00000 0.01966 0.01948 3.08009 D47 1.09446 0.00339 0.00000 0.00194 0.00162 1.09608 Item Value Threshold Converged? Maximum Force 0.113477 0.000450 NO RMS Force 0.017053 0.000300 NO Maximum Displacement 0.211423 0.001800 NO RMS Displacement 0.046572 0.001200 NO Predicted change in Energy=-4.006517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.226635 1.183224 2.207924 2 6 0 0.882715 1.551066 2.265789 3 6 0 -0.096806 0.753169 1.657484 4 6 0 0.282533 -0.421329 0.968988 5 6 0 1.642347 -0.773778 0.904357 6 6 0 2.605729 0.022138 1.522905 7 1 0 2.980821 1.801368 2.691467 8 1 0 0.593541 2.459770 2.793059 9 1 0 1.946088 -1.670763 0.367602 10 1 0 3.657148 -0.258233 1.469332 11 8 0 -1.139955 0.637209 -1.450146 12 8 0 -2.570331 0.541720 0.638290 13 16 0 -2.023498 -0.274566 -0.497882 14 6 0 -1.517625 1.178701 1.719749 15 1 0 -1.668381 2.248875 1.911789 16 1 0 -2.119158 0.578870 2.440900 17 6 0 -0.738981 -1.284879 0.338899 18 1 0 -0.314635 -1.976223 -0.413980 19 1 0 -1.218832 -1.940973 1.095816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394553 0.000000 3 C 2.426172 1.402190 0.000000 4 C 2.808751 2.435622 1.413284 0.000000 5 C 2.422918 2.799186 2.433808 1.406233 0.000000 6 C 1.400386 2.420387 2.802893 2.429140 1.394341 7 H 1.088445 2.155436 3.411690 3.897188 3.408321 8 H 2.153822 1.089668 2.163006 3.424133 3.888833 9 H 3.407452 3.887681 3.422376 2.165679 1.088552 10 H 2.160945 3.406668 3.892366 3.415402 2.155089 11 O 5.001354 4.328338 3.280088 2.999364 3.908423 12 O 5.087844 3.948552 2.683616 3.029135 4.421310 13 S 5.245014 4.406460 3.068222 2.736974 3.956502 14 C 3.775953 2.489669 1.484480 2.522758 3.802955 15 H 4.049007 2.668397 2.184412 3.438739 4.594809 16 H 4.393796 3.160233 2.175783 2.989154 4.282469 17 C 4.287150 3.792807 2.510915 1.478588 2.500338 18 H 4.828512 4.588745 3.433365 2.164926 2.648332 19 H 4.782116 4.240245 2.972006 2.139977 3.096021 6 7 8 9 10 6 C 0.000000 7 H 2.161456 0.000000 8 H 3.406500 2.478492 0.000000 9 H 2.153082 4.304267 4.977301 0.000000 10 H 1.089478 2.488572 4.304124 2.477252 0.000000 11 O 4.821565 5.957267 4.932700 4.260822 5.686596 12 O 5.276751 6.051243 4.281592 5.036506 6.333408 13 S 5.059778 6.286864 5.015554 4.296050 6.011651 14 C 4.287008 4.644133 2.692611 4.684555 5.376409 15 H 4.835039 4.735318 2.436679 5.550897 5.902764 16 H 4.845330 5.250436 3.319719 5.087793 5.916959 17 C 3.781169 5.375539 4.671285 2.712808 4.653798 18 H 4.034042 5.896950 5.548685 2.411441 4.719472 19 H 4.320124 5.847077 5.052907 3.258839 5.171684 11 12 13 14 15 11 O 0.000000 12 O 2.533112 0.000000 13 S 1.587069 1.502077 0.000000 14 C 3.237914 1.638135 2.699219 0.000000 15 H 3.765542 2.312940 3.507189 1.097670 0.000000 16 H 4.012790 1.858585 3.061689 1.114314 1.808888 17 C 2.656291 2.603832 1.836006 2.929549 3.978088 18 H 2.929986 3.540546 2.413066 3.994187 5.009319 19 H 3.624248 2.863503 2.442187 3.195456 4.292171 16 17 18 19 16 H 0.000000 17 C 3.129993 0.000000 18 H 4.234990 1.106730 0.000000 19 H 2.994904 1.110694 1.760198 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 -3.002619 0.499067 0.356250 2 6 0 -1.896344 1.334083 0.202358 3 6 0 -0.658865 0.804941 -0.191076 4 6 0 -0.529267 -0.584086 -0.417304 5 6 0 -1.648136 -1.418111 -0.244027 6 6 0 -2.876030 -0.878196 0.136702 7 1 0 -3.962969 0.917778 0.651417 8 1 0 -1.997864 2.403993 0.382252 9 1 0 -1.556338 -2.490694 -0.405542 10 1 0 -3.738530 -1.530783 0.267795 11 8 0 1.721442 -0.612511 1.565040 12 8 0 2.009426 1.064977 -0.311061 13 16 0 2.158890 -0.383692 0.056706 14 6 0 0.505835 1.714867 -0.329610 15 1 0 0.420535 2.657660 0.226037 16 1 0 0.767116 1.926800 -1.391925 17 6 0 0.763006 -1.156253 -0.851906 18 1 0 0.825683 -2.249815 -0.693647 19 1 0 0.907689 -1.013451 -1.943838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0597601 0.7606882 0.6451553 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 343.5337410358 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004385 0.002213 -0.000202 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.275474026843E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547126 0.000037180 0.001057852 2 6 0.001247232 0.001592695 0.000854843 3 6 -0.009181636 -0.002815165 -0.016808449 4 6 0.001552558 0.001683495 0.002832801 5 6 0.000540111 0.000688524 0.000763656 6 6 -0.000117649 -0.000278919 -0.000489306 7 1 0.000079228 0.000053176 -0.000147441 8 1 0.000211396 0.000433012 -0.000419010 9 1 -0.000205409 0.000098642 -0.000300655 10 1 0.000085128 0.000113627 0.000010263 11 8 -0.043549826 -0.045599872 0.041753188 12 8 0.022962536 0.070216616 0.076981950 13 16 0.067975331 0.011083116 -0.105475544 14 6 -0.041703456 -0.034646842 0.000510402 15 1 -0.006347901 -0.002944264 -0.017757875 16 1 0.007959662 0.005481677 0.016301271 17 6 -0.002243568 -0.007837393 0.001727941 18 1 0.001553067 0.000697372 -0.000076006 19 1 -0.000269679 0.001943324 -0.001319881 ------------------------------------------------------------------- Cartesian Forces: Max 0.105475544 RMS 0.025515553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075494518 RMS 0.012567143 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= -4.69D-02 DEPred=-4.01D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 5.0454D-01 1.1543D+00 Trust test= 1.17D+00 RLast= 3.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.516 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.71005. Iteration 1 RMS(Cart)= 0.07717529 RMS(Int)= 0.01425126 Iteration 2 RMS(Cart)= 0.01239257 RMS(Int)= 0.00502566 Iteration 3 RMS(Cart)= 0.00006601 RMS(Int)= 0.00502543 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00502543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63532 -0.00063 -0.00513 0.00000 -0.00505 2.63028 R2 2.64635 -0.00057 0.00301 0.00000 0.00313 2.64948 R3 2.05686 0.00002 0.00009 0.00000 0.00009 2.05695 R4 2.64975 0.00290 0.00464 0.00000 0.00459 2.65435 R5 2.05917 0.00010 0.00052 0.00000 0.00052 2.05970 R6 2.67072 0.00325 0.01523 0.00000 0.01352 2.68424 R7 2.80526 -0.00078 -0.05750 0.00000 -0.05805 2.74721 R8 2.65739 0.00027 0.00271 0.00000 0.00263 2.66002 R9 2.79413 0.00015 -0.01591 0.00000 -0.01700 2.77713 R10 2.63492 -0.00077 -0.00410 0.00000 -0.00406 2.63086 R11 2.05707 0.00001 0.00059 0.00000 0.00059 2.05765 R12 2.05881 0.00005 0.00079 0.00000 0.00079 2.05961 R13 2.99913 -0.07549 -0.29797 0.00000 -0.29797 2.70115 R14 2.83851 0.07045 0.11964 0.00000 0.11992 2.95843 R15 3.09563 -0.05256 -0.24729 0.00000 -0.24739 2.84824 R16 3.46955 0.00171 -0.01962 0.00000 -0.01723 3.45232 R17 2.07430 -0.00511 -0.03553 0.00000 -0.03553 2.03877 R18 2.10575 0.00330 0.02334 0.00000 0.02334 2.12909 R19 2.09142 0.00021 0.00297 0.00000 0.00297 2.09438 R20 2.09891 -0.00193 -0.00759 0.00000 -0.00759 2.09132 A1 2.09425 0.00016 0.00277 0.00000 0.00271 2.09696 A2 2.09383 -0.00001 -0.00226 0.00000 -0.00223 2.09160 A3 2.09510 -0.00015 -0.00051 0.00000 -0.00048 2.09462 A4 2.10030 0.00171 0.00318 0.00000 0.00286 2.10316 A5 2.08954 -0.00106 -0.00296 0.00000 -0.00290 2.08664 A6 2.09332 -0.00066 -0.00026 0.00000 -0.00021 2.09311 A7 2.09063 -0.00313 -0.00777 0.00000 -0.00773 2.08290 A8 2.07979 -0.00894 -0.04626 0.00000 -0.04556 2.03423 A9 2.11245 0.01212 0.05460 0.00000 0.05358 2.16603 A10 2.08315 0.00044 0.00171 0.00000 0.00210 2.08525 A11 2.10310 0.00055 -0.00164 0.00000 -0.00356 2.09955 A12 2.09682 -0.00098 0.00048 0.00000 0.00151 2.09833 A13 2.09978 0.00102 0.00017 0.00000 -0.00022 2.09957 A14 2.09325 -0.00076 -0.00085 0.00000 -0.00077 2.09249 A15 2.09015 -0.00026 0.00074 0.00000 0.00079 2.09094 A16 2.09814 -0.00020 0.00004 0.00000 -0.00010 2.09803 A17 2.09286 -0.00002 -0.00009 0.00000 -0.00006 2.09281 A18 2.09217 0.00022 0.00004 0.00000 0.00007 2.09224 A19 2.06772 0.00897 0.09377 0.00000 0.09505 2.16277 A20 1.92231 0.00219 0.01775 0.00000 0.01798 1.94028 A21 1.77226 0.00566 -0.00705 0.00000 -0.00557 1.76670 A22 1.78135 -0.01097 -0.03471 0.00000 -0.03488 1.74647 A23 2.06680 -0.00834 -0.08068 0.00000 -0.09477 1.97202 A24 2.00233 0.00873 0.04183 0.00000 0.01436 2.01669 A25 1.97090 -0.00454 0.01053 0.00000 0.01675 1.98765 A26 1.98925 -0.01257 -0.12750 0.00000 -0.14200 1.84724 A27 1.44147 0.02080 0.21325 0.00000 0.21717 1.65864 A28 1.91500 -0.00099 0.02196 0.00000 0.03020 1.94520 A29 1.93498 -0.01003 -0.07843 0.00000 -0.08057 1.85442 A30 1.97124 0.00420 0.01519 0.00000 0.01393 1.98517 A31 1.93164 0.00074 0.02266 0.00000 0.02402 1.95566 A32 1.87754 -0.00016 0.00941 0.00000 0.00917 1.88671 A33 1.91069 0.00629 0.02688 0.00000 0.02784 1.93853 A34 1.83407 -0.00029 0.01083 0.00000 0.00967 1.84374 D1 0.01646 -0.00004 0.00569 0.00000 0.00626 0.02272 D2 -3.13287 -0.00155 -0.01132 0.00000 -0.01120 3.13912 D3 -3.13002 0.00060 0.00754 0.00000 0.00801 -3.12201 D4 0.00384 -0.00092 -0.00946 0.00000 -0.00945 -0.00561 D5 -0.00705 0.00098 0.00661 0.00000 0.00703 -0.00002 D6 3.13004 0.00025 -0.00371 0.00000 -0.00388 3.12616 D7 3.13943 0.00035 0.00476 0.00000 0.00529 -3.13847 D8 -0.00667 -0.00039 -0.00556 0.00000 -0.00562 -0.01229 D9 -0.01303 -0.00196 -0.02196 0.00000 -0.02316 -0.03619 D10 -3.12766 -0.00461 -0.04284 0.00000 -0.04252 3.11300 D11 3.13631 -0.00045 -0.00492 0.00000 -0.00562 3.13069 D12 0.02168 -0.00309 -0.02581 0.00000 -0.02498 -0.00330 D13 0.00028 0.00303 0.02586 0.00000 0.02697 0.02725 D14 3.12575 0.00426 0.05218 0.00000 0.05472 -3.10271 D15 3.11439 0.00539 0.04485 0.00000 0.04623 -3.12256 D16 -0.04332 0.00662 0.07117 0.00000 0.07399 0.03067 D17 2.80407 -0.00962 -0.14279 0.00000 -0.13509 2.66898 D18 0.37330 0.01163 0.16492 0.00000 0.16463 0.53793 D19 -1.83863 0.00946 0.09095 0.00000 0.09162 -1.74701 D20 -0.31021 -0.01206 -0.16252 0.00000 -0.15440 -0.46461 D21 -2.74098 0.00920 0.14519 0.00000 0.14532 -2.59566 D22 1.33027 0.00703 0.07122 0.00000 0.07231 1.40258 D23 0.00906 -0.00212 -0.01373 0.00000 -0.01411 -0.00505 D24 -3.13036 -0.00038 0.00486 0.00000 0.00495 -3.12541 D25 -3.11647 -0.00336 -0.03992 0.00000 -0.04181 3.12491 D26 0.02729 -0.00162 -0.02132 0.00000 -0.02274 0.00455 D27 0.72275 0.00587 0.02465 0.00000 0.02417 0.74693 D28 2.83138 0.00136 -0.00984 0.00000 -0.01102 2.82036 D29 -1.40099 0.00421 0.02809 0.00000 0.02782 -1.37316 D30 -2.43508 0.00712 0.05120 0.00000 0.05215 -2.38294 D31 -0.32646 0.00261 0.01671 0.00000 0.01696 -0.30950 D32 1.72436 0.00546 0.05464 0.00000 0.05580 1.78016 D33 -0.00574 0.00012 -0.00248 0.00000 -0.00294 -0.00868 D34 3.14036 0.00086 0.00783 0.00000 0.00797 -3.13486 D35 3.13369 -0.00162 -0.02103 0.00000 -0.02199 3.11170 D36 -0.00340 -0.00089 -0.01072 0.00000 -0.01108 -0.01448 D37 -1.13394 0.00054 0.00402 0.00000 0.00540 -1.12854 D38 0.73771 0.00266 -0.01326 0.00000 -0.01089 0.72682 D39 -0.16341 0.00702 0.13139 0.00000 0.11669 -0.04672 D40 2.27243 -0.00583 -0.12474 0.00000 -0.09567 2.17676 D41 -2.11994 0.00180 0.00442 0.00000 0.00305 -2.11689 D42 0.94571 0.00355 0.01298 0.00000 0.01300 0.95871 D43 -1.21749 0.00483 0.03879 0.00000 0.03914 -1.17835 D44 3.08168 0.00210 0.00824 0.00000 0.00804 3.08972 D45 -1.03990 0.00286 0.00750 0.00000 0.00627 -1.03362 D46 3.08009 0.00414 0.03331 0.00000 0.03241 3.11251 D47 1.09608 0.00141 0.00276 0.00000 0.00131 1.09739 Item Value Threshold Converged? Maximum Force 0.075495 0.000450 NO RMS Force 0.012567 0.000300 NO Maximum Displacement 0.339633 0.001800 NO RMS Displacement 0.079721 0.001200 NO Predicted change in Energy=-4.667234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.179763 1.197411 2.170732 2 6 0 0.833540 1.545712 2.231639 3 6 0 -0.143779 0.718305 1.654400 4 6 0 0.257782 -0.458233 0.967268 5 6 0 1.623882 -0.791852 0.905049 6 6 0 2.575060 0.027530 1.506775 7 1 0 2.926408 1.837248 2.637581 8 1 0 0.536772 2.456112 2.752291 9 1 0 1.940622 -1.684062 0.367220 10 1 0 3.631535 -0.233999 1.449005 11 8 0 -1.009047 0.580735 -1.341614 12 8 0 -2.415684 0.648736 0.689908 13 16 0 -1.904587 -0.185126 -0.532529 14 6 0 -1.525645 1.145654 1.800145 15 1 0 -1.680355 2.212366 1.846492 16 1 0 -2.083956 0.612296 2.620625 17 6 0 -0.743048 -1.313111 0.313643 18 1 0 -0.316491 -2.000100 -0.444265 19 1 0 -1.273415 -1.960253 1.037977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391883 0.000000 3 C 2.427959 1.404621 0.000000 4 C 2.807756 2.438427 1.420437 0.000000 5 C 2.422422 2.801551 2.442688 1.407623 0.000000 6 C 1.402042 2.421404 2.809101 2.428335 1.392192 7 H 1.088494 2.151715 3.412437 3.896248 3.407405 8 H 2.149873 1.089944 2.165291 3.428928 3.891450 9 H 3.407746 3.890133 3.431170 2.166718 1.088864 10 H 2.162746 3.407149 3.898982 3.415343 2.153546 11 O 4.783866 4.134542 3.121492 2.831121 3.723414 12 O 4.859220 3.706611 2.469138 2.906842 4.294144 13 S 5.089297 4.258376 2.949456 2.645716 3.858088 14 C 3.724253 2.431458 1.453762 2.539044 3.804556 15 H 4.004469 2.629151 2.151786 3.414895 4.563948 16 H 4.327131 3.087776 2.170050 3.059960 4.320058 17 C 4.277187 3.786451 2.506672 1.469593 2.494761 18 H 4.826342 4.588662 3.438597 2.167849 2.654347 19 H 4.814397 4.260972 2.971654 2.146072 3.126845 6 7 8 9 10 6 C 0.000000 7 H 2.162695 0.000000 8 H 3.406455 2.471135 0.000000 9 H 2.151893 4.304177 4.980000 0.000000 10 H 1.089897 2.489976 4.302651 2.476314 0.000000 11 O 4.611418 5.735906 4.760950 4.092673 5.475979 12 O 5.095164 5.808954 4.029520 4.952119 6.158272 13 S 4.926583 6.121936 4.870977 4.223978 5.880265 14 C 4.260522 4.582617 2.622489 4.698465 5.350070 15 H 4.795568 4.689221 2.407392 5.521039 5.861644 16 H 4.825872 5.157960 3.207057 5.152507 5.895401 17 C 3.772363 5.365665 4.668189 2.709716 4.646559 18 H 4.034713 5.894015 5.550122 2.419286 4.721281 19 H 4.356812 5.883728 5.071482 3.294879 5.216075 11 12 13 14 15 11 O 0.000000 12 O 2.471909 0.000000 13 S 1.429390 1.565534 0.000000 14 C 3.233674 1.507224 2.712183 0.000000 15 H 3.643747 2.079264 3.384965 1.078869 0.000000 16 H 4.105577 1.959347 3.257366 1.126664 1.822746 17 C 2.529286 2.605404 1.826890 2.977863 3.956913 18 H 2.818791 3.565010 2.413290 4.049098 4.985235 19 H 3.491269 2.869277 2.452741 3.207986 4.269666 16 17 18 19 16 H 0.000000 17 C 3.290500 0.000000 18 H 4.397965 1.108301 0.000000 19 H 3.127261 1.106680 1.764747 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 -2.913973 0.500920 0.391098 2 6 0 -1.806924 1.327391 0.221615 3 6 0 -0.584826 0.799274 -0.226190 4 6 0 -0.475047 -0.596941 -0.463206 5 6 0 -1.600534 -1.421639 -0.277312 6 6 0 -2.810449 -0.874811 0.141358 7 1 0 -3.860738 0.924636 0.721127 8 1 0 -1.898839 2.395867 0.416264 9 1 0 -1.520039 -2.494894 -0.442438 10 1 0 -3.675874 -1.520612 0.289190 11 8 0 1.603601 -0.656080 1.457985 12 8 0 1.863915 1.115351 -0.246304 13 16 0 2.091623 -0.383986 0.142328 14 6 0 0.504130 1.745051 -0.408130 15 1 0 0.494377 2.598427 0.251879 16 1 0 0.665368 2.054506 -1.479396 17 6 0 0.806876 -1.178758 -0.884946 18 1 0 0.871844 -2.274377 -0.730903 19 1 0 1.002286 -1.016847 -1.962137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0369157 0.8166124 0.6787501 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4174535485 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.004979 0.003842 -0.000607 Ang= -0.72 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) = -0.638949829508E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 0.9982 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 0.003187023 -0.001110691 0.000007536 2 6 0.003573125 -0.001477648 0.002300487 3 6 0.028133842 -0.009718646 -0.004637432 4 6 0.007522686 0.007708763 0.011158698 5 6 -0.002036895 0.001536732 -0.000764197 6 6 0.001130591 0.002369073 0.000729409 7 1 0.000378590 -0.000131772 -0.000403604 8 1 0.000211231 0.000496498 -0.000692250 9 1 -0.000544638 -0.000062028 0.000446058 10 1 -0.000267987 0.000136259 0.000482391 11 8 0.018601205 0.021952088 -0.032222438 12 8 -0.002916134 0.033383165 0.047071668 13 16 -0.008332709 -0.031178114 -0.015991733 14 6 -0.049125073 -0.028536454 -0.011648539 15 1 -0.003454418 0.010479882 -0.002355007 16 1 0.007794476 0.007068196 0.003126760 17 6 -0.005053445 -0.014562710 0.001864910 18 1 0.001319884 0.000402690 0.002121659 19 1 -0.000121353 0.001244716 -0.000594374 ------------------------------------------------------------------- Cartesian Forces: Max 0.049125073 RMS 0.014240219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042314734 RMS 0.007999644 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00871 0.01226 0.01470 0.01659 0.01934 Eigenvalues --- 0.02074 0.02089 0.02105 0.02117 0.02119 Eigenvalues --- 0.02129 0.04799 0.05897 0.06524 0.06769 Eigenvalues --- 0.08025 0.09057 0.10400 0.11397 0.12415 Eigenvalues --- 0.15628 0.15996 0.15997 0.15999 0.16003 Eigenvalues --- 0.16053 0.20381 0.21716 0.21999 0.22585 Eigenvalues --- 0.22908 0.24116 0.24699 0.31528 0.32270 Eigenvalues --- 0.32811 0.32942 0.33049 0.33409 0.34870 Eigenvalues --- 0.34901 0.34996 0.35002 0.39631 0.41236 Eigenvalues --- 0.41967 0.44645 0.45292 0.45894 0.46227 Eigenvalues --- 0.76685 RFO step: Lambda=-1.87343469D-02 EMin= 8.71221364D-03 Quartic linear search produced a step of -0.01148. Iteration 1 RMS(Cart)= 0.04085647 RMS(Int)= 0.00156203 Iteration 2 RMS(Cart)= 0.00159182 RMS(Int)= 0.00036607 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00036606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63028 0.00195 0.00006 0.00387 0.00391 2.63419 R2 2.64948 -0.00294 -0.00004 -0.00464 -0.00469 2.64479 R3 2.05695 0.00001 0.00000 0.00004 0.00004 2.05699 R4 2.65435 0.00538 -0.00005 0.01157 0.01151 2.66586 R5 2.05970 0.00003 -0.00001 0.00015 0.00014 2.05984 R6 2.68424 -0.00595 -0.00016 -0.01499 -0.01508 2.66916 R7 2.74721 0.03204 0.00067 0.07978 0.08039 2.82761 R8 2.66002 -0.00084 -0.00003 -0.00211 -0.00212 2.65790 R9 2.77713 0.01226 0.00020 0.02726 0.02755 2.80468 R10 2.63086 0.00146 0.00005 0.00246 0.00251 2.63338 R11 2.05765 -0.00033 -0.00001 -0.00077 -0.00078 2.05688 R12 2.05961 -0.00032 -0.00001 -0.00072 -0.00073 2.05888 R13 2.70115 0.04165 0.00342 0.05228 0.05570 2.75685 R14 2.95843 0.04231 -0.00138 0.06599 0.06474 3.02317 R15 2.84824 -0.02097 0.00284 -0.13646 -0.13354 2.71470 R16 3.45232 0.01527 0.00020 0.05371 0.05366 3.50598 R17 2.03877 0.01076 0.00041 0.02448 0.02489 2.06365 R18 2.12909 -0.00493 -0.00027 -0.01012 -0.01039 2.11869 R19 2.09438 -0.00119 -0.00003 -0.00285 -0.00288 2.09150 R20 2.09132 -0.00106 0.00009 -0.00417 -0.00409 2.08724 A1 2.09696 -0.00154 -0.00003 -0.00447 -0.00452 2.09244 A2 2.09160 0.00126 0.00003 0.00475 0.00478 2.09639 A3 2.09462 0.00028 0.00001 -0.00029 -0.00028 2.09434 A4 2.10316 0.00141 -0.00003 0.00568 0.00564 2.10880 A5 2.08664 -0.00088 0.00003 -0.00381 -0.00379 2.08285 A6 2.09311 -0.00053 0.00000 -0.00168 -0.00169 2.09142 A7 2.08290 -0.00179 0.00009 -0.00657 -0.00643 2.07647 A8 2.03423 0.00551 0.00052 0.01918 0.01971 2.05394 A9 2.16603 -0.00371 -0.00062 -0.01253 -0.01326 2.15277 A10 2.08525 0.00066 -0.00002 0.00336 0.00326 2.08850 A11 2.09955 -0.00042 0.00004 -0.01124 -0.01119 2.08835 A12 2.09833 -0.00024 -0.00002 0.00765 0.00749 2.10582 A13 2.09957 0.00195 0.00000 0.00470 0.00475 2.10432 A14 2.09249 -0.00141 0.00001 -0.00486 -0.00487 2.08761 A15 2.09094 -0.00055 -0.00001 0.00015 0.00012 2.09106 A16 2.09803 -0.00070 0.00000 -0.00270 -0.00268 2.09535 A17 2.09281 0.00004 0.00000 -0.00033 -0.00034 2.09246 A18 2.09224 0.00066 0.00000 0.00304 0.00303 2.09528 A19 2.16277 0.00001 -0.00109 0.02511 0.02423 2.18700 A20 1.94028 0.00462 -0.00021 0.05591 0.05551 1.99580 A21 1.76670 0.01381 0.00006 0.07691 0.07644 1.84314 A22 1.74647 -0.00975 0.00040 -0.03012 -0.02972 1.71675 A23 1.97202 0.00559 0.00109 0.00970 0.01010 1.98213 A24 2.01669 0.00078 -0.00016 -0.00819 -0.00865 2.00804 A25 1.98765 -0.00536 -0.00019 -0.01610 -0.01814 1.96951 A26 1.84724 -0.00585 0.00163 -0.06301 -0.06158 1.78567 A27 1.65864 0.00651 -0.00249 0.10807 0.10558 1.76422 A28 1.94520 -0.00058 -0.00035 -0.01403 -0.01382 1.93138 A29 1.85442 0.00406 0.00093 0.00272 0.00375 1.85817 A30 1.98517 -0.00156 -0.00016 -0.00464 -0.00492 1.98025 A31 1.95566 -0.00189 -0.00028 -0.00740 -0.00774 1.94792 A32 1.88671 -0.00144 -0.00011 0.01636 0.01631 1.90302 A33 1.93853 0.00001 -0.00032 -0.00850 -0.00895 1.92958 A34 1.84374 0.00072 -0.00011 0.00192 0.00183 1.84557 D1 0.02272 -0.00032 -0.00007 -0.00206 -0.00216 0.02056 D2 3.13912 -0.00041 0.00013 0.00684 0.00697 -3.13710 D3 -3.12201 -0.00006 -0.00009 -0.00518 -0.00532 -3.12733 D4 -0.00561 -0.00015 0.00011 0.00371 0.00381 -0.00180 D5 -0.00002 0.00047 -0.00008 0.00270 0.00258 0.00257 D6 3.12616 0.00040 0.00004 0.00334 0.00338 3.12954 D7 -3.13847 0.00021 -0.00006 0.00583 0.00573 -3.13274 D8 -0.01229 0.00014 0.00006 0.00646 0.00652 -0.00577 D9 -0.03619 -0.00042 0.00027 0.00043 0.00081 -0.03538 D10 3.11300 -0.00188 0.00049 -0.01144 -0.01098 3.10203 D11 3.13069 -0.00033 0.00006 -0.00846 -0.00833 3.12235 D12 -0.00330 -0.00179 0.00029 -0.02034 -0.02012 -0.02343 D13 0.02725 0.00097 -0.00031 0.00050 0.00006 0.02730 D14 -3.10271 0.00157 -0.00063 0.02341 0.02243 -3.08028 D15 -3.12256 0.00259 -0.00053 0.01348 0.01271 -3.10985 D16 0.03067 0.00319 -0.00085 0.03639 0.03508 0.06575 D17 2.66898 -0.00156 0.00155 -0.03199 -0.03079 2.63819 D18 0.53793 0.00117 -0.00189 0.05267 0.05071 0.58864 D19 -1.74701 0.00670 -0.00105 0.09817 0.09672 -1.65029 D20 -0.46461 -0.00311 0.00177 -0.04453 -0.04318 -0.50779 D21 -2.59566 -0.00038 -0.00167 0.04013 0.03832 -2.55734 D22 1.40258 0.00515 -0.00083 0.08563 0.08433 1.48691 D23 -0.00505 -0.00087 0.00016 -0.00003 0.00021 -0.00484 D24 -3.12541 -0.00042 -0.00006 0.00018 0.00016 -3.12525 D25 3.12491 -0.00147 0.00048 -0.02305 -0.02252 3.10239 D26 0.00455 -0.00103 0.00026 -0.02284 -0.02256 -0.01801 D27 0.74693 0.00243 -0.00028 -0.01341 -0.01375 0.73318 D28 2.82036 0.00246 0.00013 0.00591 0.00607 2.82643 D29 -1.37316 0.00088 -0.00032 -0.00038 -0.00068 -1.37384 D30 -2.38294 0.00304 -0.00060 0.00970 0.00888 -2.37406 D31 -0.30950 0.00306 -0.00019 0.02902 0.02869 -0.28081 D32 1.78016 0.00149 -0.00064 0.02274 0.02195 1.80211 D33 -0.00868 0.00010 0.00003 -0.00170 -0.00166 -0.01035 D34 -3.13486 0.00018 -0.00009 -0.00231 -0.00243 -3.13729 D35 3.11170 -0.00035 0.00025 -0.00198 -0.00168 3.11002 D36 -0.01448 -0.00028 0.00013 -0.00258 -0.00244 -0.01693 D37 -1.12854 -0.01060 -0.00006 -0.08560 -0.08612 -1.21466 D38 0.72682 0.00171 0.00013 0.00295 0.00289 0.72971 D39 -0.04672 -0.00188 -0.00134 0.01266 0.01175 -0.03497 D40 2.17676 -0.00146 0.00110 -0.03854 -0.03680 2.13996 D41 -2.11689 -0.00110 -0.00003 -0.02969 -0.03228 -2.14917 D42 0.95871 0.00391 -0.00015 0.07262 0.07253 1.03124 D43 -1.17835 0.00423 -0.00045 0.06753 0.06702 -1.11132 D44 3.08972 0.00420 -0.00009 0.06033 0.06028 -3.13319 D45 -1.03362 -0.00199 -0.00007 0.00059 0.00051 -1.03311 D46 3.11251 -0.00168 -0.00037 -0.00450 -0.00499 3.10752 D47 1.09739 -0.00171 -0.00002 -0.01169 -0.01174 1.08565 Item Value Threshold Converged? Maximum Force 0.042315 0.000450 NO RMS Force 0.008000 0.000300 NO Maximum Displacement 0.251930 0.001800 NO RMS Displacement 0.040879 0.001200 NO Predicted change in Energy=-1.042674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197735 1.196109 2.176969 2 6 0 0.847636 1.538283 2.233972 3 6 0 -0.134362 0.704282 1.659316 4 6 0 0.273102 -0.467329 0.983785 5 6 0 1.639050 -0.797392 0.924751 6 6 0 2.593145 0.024301 1.521768 7 1 0 2.944556 1.841514 2.635850 8 1 0 0.550070 2.455121 2.742897 9 1 0 1.953526 -1.692285 0.390900 10 1 0 3.649370 -0.237375 1.467444 11 8 0 -1.084093 0.618075 -1.474929 12 8 0 -2.405344 0.663357 0.730626 13 16 0 -1.907044 -0.154578 -0.550786 14 6 0 -1.566212 1.113055 1.806414 15 1 0 -1.742003 2.190849 1.803928 16 1 0 -2.067877 0.632461 2.686398 17 6 0 -0.740047 -1.314430 0.306503 18 1 0 -0.307030 -2.007699 -0.439703 19 1 0 -1.284823 -1.950951 1.026239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393951 0.000000 3 C 2.438962 1.410712 0.000000 4 C 2.809792 2.432188 1.412460 0.000000 5 C 2.419550 2.792091 2.437129 1.406499 0.000000 6 C 1.399561 2.417887 2.814354 2.431815 1.393522 7 H 1.088513 2.156508 3.424420 3.898300 3.405294 8 H 2.149461 1.090019 2.169800 3.422266 3.882057 9 H 3.404777 3.880268 3.422235 2.162372 1.088452 10 H 2.159988 3.404444 3.903865 3.418478 2.156275 11 O 4.943772 4.281858 3.276112 3.010873 3.895834 12 O 4.854284 3.688825 2.453874 2.918324 4.304486 13 S 5.110207 4.267191 2.960505 2.684355 3.894253 14 C 3.783055 2.488028 1.496304 2.560744 3.834167 15 H 4.080466 2.704997 2.194380 3.434995 4.597179 16 H 4.332743 3.086327 2.190556 3.096549 4.346169 17 C 4.293252 3.791285 2.504427 1.484170 2.511904 18 H 4.835826 4.588658 3.433735 2.176146 2.667173 19 H 4.832844 4.263890 2.962197 2.151759 3.144842 6 7 8 9 10 6 C 0.000000 7 H 2.160308 0.000000 8 H 3.402087 2.474173 0.000000 9 H 2.152822 4.302288 4.970167 0.000000 10 H 1.089513 2.486708 4.299067 2.480242 0.000000 11 O 4.780674 5.884329 4.882140 4.248083 5.638708 12 O 5.100901 5.799945 3.999266 4.966308 6.165532 13 S 4.957739 6.138164 4.867883 4.260905 5.912178 14 C 4.308904 4.643882 2.675218 4.718280 5.398227 15 H 4.854591 4.772626 2.491004 5.543673 5.922533 16 H 4.842659 5.156437 3.190443 5.181258 5.910108 17 C 3.791996 5.381648 4.670110 2.721255 4.666349 18 H 4.048137 5.903243 5.548002 2.428889 4.735437 19 H 4.380160 5.904345 5.072201 3.310206 5.241877 11 12 13 14 15 11 O 0.000000 12 O 2.571426 0.000000 13 S 1.458863 1.599793 0.000000 14 C 3.353305 1.436555 2.698046 0.000000 15 H 3.695588 1.981219 3.327603 1.092038 0.000000 16 H 4.276059 1.984914 3.335365 1.121165 1.820307 17 C 2.650744 2.620064 1.855285 2.970684 3.941215 18 H 2.927492 3.592650 2.450805 4.045947 4.972005 19 H 3.591104 2.859644 2.470045 3.174270 4.238906 16 17 18 19 16 H 0.000000 17 C 3.349241 0.000000 18 H 4.454609 1.106774 0.000000 19 H 3.169121 1.104518 1.763033 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 -2.929842 0.495842 0.436995 2 6 0 -1.817084 1.317458 0.264313 3 6 0 -0.599873 0.793666 -0.219575 4 6 0 -0.509051 -0.590094 -0.487907 5 6 0 -1.635876 -1.410800 -0.300967 6 6 0 -2.838286 -0.871304 0.151866 7 1 0 -3.867203 0.914777 0.798533 8 1 0 -1.897213 2.380176 0.493118 9 1 0 -1.560734 -2.479482 -0.493325 10 1 0 -3.704770 -1.515523 0.297558 11 8 0 1.743785 -0.710542 1.505978 12 8 0 1.828256 1.144120 -0.273158 13 16 0 2.095111 -0.381160 0.128895 14 6 0 0.533857 1.747867 -0.427142 15 1 0 0.577203 2.576042 0.283347 16 1 0 0.596669 2.126657 -1.480510 17 6 0 0.786003 -1.170347 -0.922535 18 1 0 0.839368 -2.269153 -0.801178 19 1 0 0.979491 -0.977282 -1.992698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9892782 0.7953419 0.6675485 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 345.3340372475 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.007027 -0.006198 0.000064 Ang= -1.07 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) = -0.740561564969E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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 -0.000450151 0.000389547 0.000058867 2 6 -0.003341408 -0.003341182 0.000245346 3 6 0.009403173 0.003672444 0.004476375 4 6 -0.001551051 0.002743419 0.002610575 5 6 -0.001289943 0.000366761 -0.001227840 6 6 0.000411008 -0.000185391 -0.000432237 7 1 -0.000114993 0.000094748 -0.000165801 8 1 -0.000385821 -0.000124464 -0.000624374 9 1 -0.000105318 -0.000374745 0.000342992 10 1 -0.000201371 -0.000219262 0.000189133 11 8 0.000883537 0.001148826 -0.002056029 12 8 -0.012914394 0.010384144 0.013542191 13 16 0.006817910 -0.018924187 -0.019664776 14 6 -0.004830238 -0.012827050 0.000564499 15 1 0.003177047 0.008558986 0.003573379 16 1 0.005880237 0.003660413 0.000049543 17 6 -0.000183370 0.001253013 -0.001952775 18 1 0.000178605 0.001780258 0.001525076 19 1 -0.001383457 0.001943724 -0.001054144 ------------------------------------------------------------------- Cartesian Forces: Max 0.019664776 RMS 0.005575325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024561127 RMS 0.003313182 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.02D-02 DEPred=-1.04D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 8.4853D-01 1.0216D+00 Trust test= 9.75D-01 RLast= 3.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.01224 0.01475 0.01664 0.01939 Eigenvalues --- 0.02072 0.02089 0.02104 0.02117 0.02119 Eigenvalues --- 0.02129 0.04798 0.05961 0.06384 0.06699 Eigenvalues --- 0.08005 0.09096 0.10484 0.11203 0.12464 Eigenvalues --- 0.15878 0.15995 0.15998 0.15999 0.16004 Eigenvalues --- 0.18436 0.20574 0.21474 0.22000 0.22552 Eigenvalues --- 0.23079 0.23825 0.24626 0.31132 0.32290 Eigenvalues --- 0.32358 0.32870 0.33043 0.33445 0.34869 Eigenvalues --- 0.34901 0.34996 0.35002 0.39340 0.41124 Eigenvalues --- 0.43269 0.44775 0.45499 0.46062 0.47953 Eigenvalues --- 0.66627 RFO step: Lambda=-4.07285641D-03 EMin= 8.82078589D-03 Quartic linear search produced a step of 0.09426. Iteration 1 RMS(Cart)= 0.03059256 RMS(Int)= 0.00088371 Iteration 2 RMS(Cart)= 0.00084134 RMS(Int)= 0.00047152 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00047152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63419 -0.00037 0.00037 -0.00051 -0.00015 2.63403 R2 2.64479 0.00043 -0.00044 0.00147 0.00101 2.64580 R3 2.05699 -0.00009 0.00000 -0.00028 -0.00028 2.05672 R4 2.66586 -0.00509 0.00108 -0.01152 -0.01044 2.65542 R5 2.05984 -0.00029 0.00001 -0.00087 -0.00086 2.05898 R6 2.66916 -0.00265 -0.00142 -0.01217 -0.01359 2.65557 R7 2.82761 0.00092 0.00758 0.00388 0.01129 2.83890 R8 2.65790 -0.00129 -0.00020 -0.00337 -0.00355 2.65435 R9 2.80468 0.00147 0.00260 0.00655 0.00930 2.81397 R10 2.63338 -0.00006 0.00024 0.00075 0.00099 2.63436 R11 2.05688 0.00011 -0.00007 0.00028 0.00020 2.05708 R12 2.05888 -0.00015 -0.00007 -0.00052 -0.00059 2.05829 R13 2.75685 0.00241 0.00525 0.00242 0.00767 2.76453 R14 3.02317 0.02456 0.00610 0.04222 0.04839 3.07156 R15 2.71470 0.00921 -0.01259 0.03972 0.02704 2.74174 R16 3.50598 -0.00254 0.00506 -0.00808 -0.00300 3.50298 R17 2.06365 0.00793 0.00235 0.02731 0.02965 2.09331 R18 2.11869 -0.00416 -0.00098 -0.01393 -0.01491 2.10379 R19 2.09150 -0.00207 -0.00027 -0.00694 -0.00721 2.08429 R20 2.08724 -0.00112 -0.00039 -0.00436 -0.00474 2.08249 A1 2.09244 -0.00044 -0.00043 -0.00170 -0.00214 2.09030 A2 2.09639 0.00013 0.00045 0.00042 0.00088 2.09726 A3 2.09434 0.00032 -0.00003 0.00128 0.00126 2.09560 A4 2.10880 -0.00024 0.00053 -0.00286 -0.00239 2.10641 A5 2.08285 0.00065 -0.00036 0.00501 0.00460 2.08745 A6 2.09142 -0.00041 -0.00016 -0.00190 -0.00211 2.08932 A7 2.07647 0.00200 -0.00061 0.00887 0.00834 2.08481 A8 2.05394 0.00006 0.00186 0.00813 0.01003 2.06396 A9 2.15277 -0.00206 -0.00125 -0.01703 -0.01843 2.13434 A10 2.08850 -0.00044 0.00031 -0.00227 -0.00203 2.08647 A11 2.08835 0.00309 -0.00106 0.00845 0.00755 2.09591 A12 2.10582 -0.00264 0.00071 -0.00589 -0.00532 2.10050 A13 2.10432 -0.00030 0.00045 -0.00087 -0.00041 2.10391 A14 2.08761 0.00005 -0.00046 -0.00039 -0.00090 2.08671 A15 2.09106 0.00025 0.00001 0.00150 0.00147 2.09253 A16 2.09535 -0.00058 -0.00025 -0.00086 -0.00112 2.09423 A17 2.09246 0.00042 -0.00003 0.00123 0.00118 2.09364 A18 2.09528 0.00015 0.00029 -0.00025 0.00002 2.09530 A19 2.18700 -0.00369 0.00228 0.00200 0.00429 2.19129 A20 1.99580 0.00028 0.00523 0.00831 0.01375 2.00954 A21 1.84314 0.00083 0.00720 0.00863 0.01572 1.85885 A22 1.71675 -0.00485 -0.00280 -0.02058 -0.02329 1.69346 A23 1.98213 0.00325 0.00095 0.01546 0.01629 1.99841 A24 2.00804 -0.00467 -0.00082 -0.04074 -0.04272 1.96532 A25 1.96951 -0.00394 -0.00171 -0.03510 -0.03872 1.93079 A26 1.78567 0.00410 -0.00580 0.03596 0.03044 1.81610 A27 1.76422 0.00230 0.00995 0.06103 0.07115 1.83537 A28 1.93138 0.00069 -0.00130 -0.01712 -0.02153 1.90985 A29 1.85817 0.00531 0.00035 0.02978 0.03035 1.88852 A30 1.98025 -0.00141 -0.00046 -0.01168 -0.01244 1.96781 A31 1.94792 -0.00128 -0.00073 -0.00036 -0.00084 1.94708 A32 1.90302 -0.00254 0.00154 0.00097 0.00252 1.90555 A33 1.92958 -0.00172 -0.00084 -0.02679 -0.02776 1.90182 A34 1.84557 0.00137 0.00017 0.00627 0.00641 1.85198 D1 0.02056 -0.00038 -0.00020 -0.00992 -0.01011 0.01045 D2 -3.13710 -0.00042 0.00066 0.00802 0.00873 -3.12837 D3 -3.12733 -0.00005 -0.00050 -0.00950 -0.01000 -3.13733 D4 -0.00180 -0.00009 0.00036 0.00844 0.00884 0.00704 D5 0.00257 0.00039 0.00024 0.00267 0.00292 0.00549 D6 3.12954 0.00045 0.00032 0.01128 0.01159 3.14113 D7 -3.13274 0.00006 0.00054 0.00225 0.00282 -3.12992 D8 -0.00577 0.00012 0.00061 0.01086 0.01149 0.00572 D9 -0.03538 -0.00021 0.00008 0.01210 0.01223 -0.02315 D10 3.10203 -0.00113 -0.00103 0.00550 0.00443 3.10645 D11 3.12235 -0.00018 -0.00079 -0.00599 -0.00669 3.11567 D12 -0.02343 -0.00111 -0.00190 -0.01259 -0.01449 -0.03792 D13 0.02730 0.00075 0.00001 -0.00739 -0.00744 0.01987 D14 -3.08028 0.00063 0.00211 -0.01687 -0.01483 -3.09511 D15 -3.10985 0.00172 0.00120 -0.00045 0.00062 -3.10923 D16 0.06575 0.00160 0.00331 -0.00994 -0.00678 0.05898 D17 2.63819 0.00213 -0.00290 0.01947 0.01659 2.65478 D18 0.58864 -0.00234 0.00478 -0.00992 -0.00399 0.58465 D19 -1.65029 0.00456 0.00912 0.08398 0.09174 -1.55856 D20 -0.50779 0.00117 -0.00407 0.01262 0.00862 -0.49917 D21 -2.55734 -0.00329 0.00361 -0.01677 -0.01195 -2.56929 D22 1.48691 0.00361 0.00795 0.07713 0.08377 1.57068 D23 -0.00484 -0.00070 0.00002 0.00061 0.00064 -0.00420 D24 -3.12525 -0.00057 0.00002 -0.01272 -0.01268 -3.13793 D25 3.10239 -0.00046 -0.00212 0.01047 0.00831 3.11070 D26 -0.01801 -0.00033 -0.00213 -0.00286 -0.00501 -0.02302 D27 0.73318 0.00227 -0.00130 0.01244 0.01109 0.74427 D28 2.82643 0.00185 0.00057 0.02672 0.02720 2.85363 D29 -1.37384 0.00172 -0.00006 0.02642 0.02624 -1.34760 D30 -2.37406 0.00210 0.00084 0.00279 0.00357 -2.37049 D31 -0.28081 0.00168 0.00270 0.01707 0.01967 -0.26114 D32 1.80211 0.00155 0.00207 0.01677 0.01871 1.82082 D33 -0.01035 0.00016 -0.00016 0.00194 0.00176 -0.00858 D34 -3.13729 0.00010 -0.00023 -0.00670 -0.00693 3.13897 D35 3.11002 0.00003 -0.00016 0.01527 0.01510 3.12512 D36 -0.01693 -0.00004 -0.00023 0.00664 0.00641 -0.01052 D37 -1.21466 -0.00056 -0.00812 -0.02755 -0.03583 -1.25050 D38 0.72971 -0.00214 0.00027 -0.02604 -0.02605 0.70366 D39 -0.03497 -0.00015 0.00111 0.00888 0.01042 -0.02455 D40 2.13996 -0.00125 -0.00347 -0.00798 -0.01191 2.12805 D41 -2.14917 0.00152 -0.00304 0.00495 0.00163 -2.14753 D42 1.03124 0.00009 0.00684 0.01794 0.02480 1.05603 D43 -1.11132 0.00006 0.00632 0.01356 0.01975 -1.09157 D44 -3.13319 0.00085 0.00568 0.02055 0.02609 -3.10710 D45 -1.03311 0.00144 0.00005 0.01434 0.01433 -1.01878 D46 3.10752 0.00141 -0.00047 0.00995 0.00929 3.11680 D47 1.08565 0.00220 -0.00111 0.01695 0.01563 1.10128 Item Value Threshold Converged? Maximum Force 0.024561 0.000450 NO RMS Force 0.003313 0.000300 NO Maximum Displacement 0.149719 0.001800 NO RMS Displacement 0.030701 0.001200 NO Predicted change in Energy=-2.153019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198889 1.193407 2.194759 2 6 0 0.848191 1.532275 2.255229 3 6 0 -0.124871 0.709318 1.663244 4 6 0 0.274951 -0.451959 0.980339 5 6 0 1.638083 -0.785439 0.920181 6 6 0 2.593883 0.027881 1.527074 7 1 0 2.945037 1.835014 2.659676 8 1 0 0.544908 2.446327 2.764819 9 1 0 1.948369 -1.683108 0.388323 10 1 0 3.648550 -0.239674 1.477541 11 8 0 -1.144230 0.574919 -1.554157 12 8 0 -2.421340 0.648386 0.718706 13 16 0 -1.929544 -0.189000 -0.584695 14 6 0 -1.568215 1.102622 1.800767 15 1 0 -1.710903 2.201057 1.812863 16 1 0 -2.008599 0.661849 2.723353 17 6 0 -0.738591 -1.302553 0.297249 18 1 0 -0.289695 -2.000838 -0.428978 19 1 0 -1.295514 -1.925116 1.016048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393870 0.000000 3 C 2.432429 1.405188 0.000000 4 C 2.807772 2.427166 1.405270 0.000000 5 C 2.419687 2.788922 2.427848 1.404619 0.000000 6 C 1.400098 2.416786 2.806157 2.430352 1.394046 7 H 1.088367 2.156848 3.418245 3.896123 3.405987 8 H 2.151844 1.089566 2.163162 3.414280 3.878406 9 H 3.405923 3.877425 3.412836 2.160217 1.088559 10 H 2.160935 3.403911 3.895353 3.416642 2.156499 11 O 5.060963 4.404282 3.377696 3.080946 3.964113 12 O 4.880809 3.719139 2.483876 2.923901 4.309914 13 S 5.165305 4.329407 3.019446 2.716299 3.917697 14 C 3.788739 2.496027 1.502279 2.546976 3.823683 15 H 4.055574 2.681775 2.182469 3.416900 4.575123 16 H 4.273748 3.022917 2.162063 3.081115 4.317912 17 C 4.296411 3.793127 2.508031 1.489090 2.510783 18 H 4.824961 4.580682 3.427756 2.168877 2.648349 19 H 4.829637 4.252598 2.954575 2.153561 3.148657 6 7 8 9 10 6 C 0.000000 7 H 2.161440 0.000000 8 H 3.402822 2.478988 0.000000 9 H 2.154281 4.304599 4.966858 0.000000 10 H 1.089202 2.489317 4.301660 2.482038 0.000000 11 O 4.875113 6.005526 5.000892 4.293727 5.729354 12 O 5.117709 5.828675 4.027133 4.963807 6.181266 13 S 4.996799 6.195491 4.928195 4.268177 5.947312 14 C 4.307323 4.652264 2.683324 4.703367 5.396375 15 H 4.830689 4.746457 2.460703 5.523253 5.898588 16 H 4.797483 5.091058 3.115522 5.158371 5.862433 17 C 3.793139 5.384654 4.668016 2.715304 4.665813 18 H 4.031980 5.892116 5.538428 2.403719 4.716597 19 H 4.382095 5.901047 5.055182 3.312912 5.243802 11 12 13 14 15 11 O 0.000000 12 O 2.608124 0.000000 13 S 1.462924 1.625402 0.000000 14 C 3.422536 1.450865 2.736654 0.000000 15 H 3.781834 2.027977 3.392412 1.107730 0.000000 16 H 4.364835 2.046741 3.416632 1.113276 1.812947 17 C 2.667798 2.610638 1.853698 2.955285 3.939258 18 H 2.937820 3.588799 2.448696 4.029621 4.970072 19 H 3.588735 2.824679 2.445091 3.139641 4.222886 16 17 18 19 16 H 0.000000 17 C 3.370130 0.000000 18 H 4.470093 1.102959 0.000000 19 H 3.180530 1.102007 1.762245 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 -2.959965 0.453525 0.447995 2 6 0 -1.863611 1.297507 0.278947 3 6 0 -0.640241 0.797195 -0.198134 4 6 0 -0.517341 -0.573998 -0.480105 5 6 0 -1.625166 -1.419372 -0.303971 6 6 0 -2.839959 -0.909630 0.151883 7 1 0 -3.904661 0.850882 0.814328 8 1 0 -1.956372 2.355566 0.521970 9 1 0 -1.529254 -2.482153 -0.519047 10 1 0 -3.694550 -1.572033 0.283254 11 8 0 1.845034 -0.746196 1.490113 12 8 0 1.813059 1.179231 -0.268870 13 16 0 2.127512 -0.371116 0.104592 14 6 0 0.491762 1.763285 -0.403273 15 1 0 0.486134 2.588798 0.335350 16 1 0 0.464080 2.187025 -1.432380 17 6 0 0.789074 -1.129509 -0.929633 18 1 0 0.839428 -2.227588 -0.839054 19 1 0 0.982945 -0.900935 -1.990099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9875809 0.7799964 0.6548087 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 344.2553302309 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.008935 -0.004009 -0.006909 Ang= -1.37 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) = -0.761358455110E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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 0.000202418 -0.000103497 -0.000001190 2 6 -0.001056394 0.000400455 0.000406908 3 6 -0.000866277 0.002831063 0.001495439 4 6 -0.003143619 -0.002530284 -0.002113727 5 6 0.000995145 -0.000918588 -0.000775902 6 6 0.000177991 -0.000261412 0.000082711 7 1 -0.000079046 -0.000005703 -0.000031630 8 1 0.000031191 0.000046651 0.000193066 9 1 0.000314726 -0.000082303 -0.000043936 10 1 -0.000095680 0.000000208 -0.000090143 11 8 -0.001735000 -0.001505363 0.002952471 12 8 -0.002805619 0.011579291 0.019545028 13 16 0.009313981 -0.009604447 -0.009929891 14 6 -0.000455282 -0.004235945 -0.006028341 15 1 -0.000017807 0.000032117 -0.000442666 16 1 -0.001049924 -0.000094490 -0.003663306 17 6 0.000956399 0.003758736 -0.002097714 18 1 0.000513272 0.000251340 -0.000036835 19 1 -0.001200473 0.000442171 0.000579658 ------------------------------------------------------------------- Cartesian Forces: Max 0.019545028 RMS 0.004066290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013918052 RMS 0.002003451 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 3 4 5 DE= -2.08D-03 DEPred=-2.15D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 1.4270D+00 6.2251D-01 Trust test= 9.66D-01 RLast= 2.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00876 0.01212 0.01471 0.01657 0.01880 Eigenvalues --- 0.02071 0.02088 0.02106 0.02117 0.02119 Eigenvalues --- 0.02129 0.04586 0.05903 0.06314 0.06745 Eigenvalues --- 0.08064 0.09351 0.10352 0.10893 0.12322 Eigenvalues --- 0.15653 0.15996 0.16000 0.16000 0.16008 Eigenvalues --- 0.19041 0.20170 0.21999 0.22466 0.22933 Eigenvalues --- 0.23393 0.24603 0.26450 0.30674 0.32221 Eigenvalues --- 0.32534 0.33003 0.33301 0.34225 0.34882 Eigenvalues --- 0.34901 0.34996 0.35002 0.39806 0.41355 Eigenvalues --- 0.43882 0.45482 0.45644 0.46240 0.49346 Eigenvalues --- 0.56965 RFO step: Lambda=-1.41422121D-03 EMin= 8.76017167D-03 Quartic linear search produced a step of -0.00453. Iteration 1 RMS(Cart)= 0.01342607 RMS(Int)= 0.00013764 Iteration 2 RMS(Cart)= 0.00014904 RMS(Int)= 0.00003469 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63403 0.00063 0.00000 0.00149 0.00149 2.63552 R2 2.64580 0.00066 0.00000 0.00158 0.00157 2.64737 R3 2.05672 -0.00007 0.00000 -0.00030 -0.00030 2.05642 R4 2.65542 -0.00036 0.00005 -0.00344 -0.00339 2.65203 R5 2.05898 0.00012 0.00000 0.00007 0.00008 2.05906 R6 2.65557 0.00212 0.00006 -0.00191 -0.00181 2.65376 R7 2.83890 -0.00116 -0.00005 0.00545 0.00543 2.84432 R8 2.65435 0.00121 0.00002 0.00140 0.00142 2.65576 R9 2.81397 -0.00338 -0.00004 -0.00563 -0.00567 2.80831 R10 2.63436 0.00008 0.00000 0.00068 0.00068 2.63504 R11 2.05708 0.00018 0.00000 0.00054 0.00054 2.05762 R12 2.05829 -0.00009 0.00000 -0.00051 -0.00050 2.05779 R13 2.76453 -0.00367 -0.00003 -0.00762 -0.00765 2.75687 R14 3.07156 0.01392 -0.00022 0.04262 0.04236 3.11393 R15 2.74174 -0.00951 -0.00012 -0.05673 -0.05686 2.68488 R16 3.50298 -0.00478 0.00001 -0.01711 -0.01710 3.48588 R17 2.09331 0.00003 -0.00013 0.01207 0.01193 2.10524 R18 2.10379 -0.00258 0.00007 -0.01358 -0.01351 2.09028 R19 2.08429 0.00007 0.00003 -0.00251 -0.00248 2.08181 R20 2.08249 0.00073 0.00002 0.00009 0.00011 2.08260 A1 2.09030 0.00058 0.00001 0.00124 0.00124 2.09155 A2 2.09726 -0.00034 0.00000 -0.00078 -0.00078 2.09648 A3 2.09560 -0.00024 -0.00001 -0.00046 -0.00047 2.09514 A4 2.10641 -0.00043 0.00001 -0.00292 -0.00291 2.10350 A5 2.08745 0.00013 -0.00002 0.00199 0.00197 2.08941 A6 2.08932 0.00030 0.00001 0.00091 0.00091 2.09023 A7 2.08481 0.00009 -0.00004 0.00320 0.00314 2.08795 A8 2.06396 -0.00018 -0.00005 0.00497 0.00489 2.06886 A9 2.13434 0.00008 0.00008 -0.00827 -0.00815 2.12620 A10 2.08647 0.00010 0.00001 0.00104 0.00103 2.08750 A11 2.09591 0.00036 -0.00003 0.00070 0.00068 2.09659 A12 2.10050 -0.00046 0.00002 -0.00158 -0.00158 2.09892 A13 2.10391 -0.00062 0.00000 -0.00285 -0.00286 2.10106 A14 2.08671 0.00059 0.00000 0.00259 0.00258 2.08929 A15 2.09253 0.00003 -0.00001 0.00032 0.00030 2.09283 A16 2.09423 0.00028 0.00001 0.00051 0.00052 2.09475 A17 2.09364 -0.00007 -0.00001 0.00027 0.00026 2.09390 A18 2.09530 -0.00021 0.00000 -0.00076 -0.00077 2.09453 A19 2.19129 -0.00420 -0.00002 -0.00492 -0.00501 2.18628 A20 2.00954 -0.00101 -0.00006 0.00121 0.00114 2.01068 A21 1.85885 -0.00071 -0.00007 0.00767 0.00760 1.86646 A22 1.69346 0.00134 0.00011 -0.00117 -0.00113 1.69232 A23 1.99841 0.00330 -0.00007 0.01984 0.01979 2.01821 A24 1.96532 -0.00081 0.00019 -0.01252 -0.01244 1.95288 A25 1.93079 0.00119 0.00018 -0.01019 -0.01013 1.92066 A26 1.81610 -0.00076 -0.00014 0.00541 0.00531 1.82141 A27 1.83537 -0.00370 -0.00032 0.00354 0.00324 1.83861 A28 1.90985 0.00047 0.00010 -0.00481 -0.00485 1.90500 A29 1.88852 0.00006 -0.00014 0.00806 0.00790 1.89642 A30 1.96781 -0.00027 0.00006 -0.00471 -0.00468 1.96313 A31 1.94708 0.00015 0.00000 -0.00115 -0.00116 1.94592 A32 1.90555 0.00042 -0.00001 0.00714 0.00713 1.91267 A33 1.90182 -0.00088 0.00013 -0.01918 -0.01902 1.88280 A34 1.85198 0.00050 -0.00003 0.00913 0.00913 1.86111 D1 0.01045 0.00000 0.00005 -0.00465 -0.00461 0.00584 D2 -3.12837 -0.00002 -0.00004 0.00258 0.00253 -3.12584 D3 -3.13733 -0.00002 0.00005 -0.00565 -0.00560 3.14026 D4 0.00704 -0.00004 -0.00004 0.00158 0.00153 0.00858 D5 0.00549 -0.00004 -0.00001 -0.00123 -0.00123 0.00426 D6 3.14113 -0.00005 -0.00005 0.00259 0.00254 -3.13951 D7 -3.12992 -0.00002 -0.00001 -0.00023 -0.00024 -3.13016 D8 0.00572 -0.00002 -0.00005 0.00359 0.00353 0.00925 D9 -0.02315 0.00011 -0.00006 0.01132 0.01126 -0.01189 D10 3.10645 0.00004 -0.00002 0.00320 0.00312 3.10957 D11 3.11567 0.00013 0.00003 0.00408 0.00412 3.11979 D12 -0.03792 0.00006 0.00007 -0.00404 -0.00402 -0.04194 D13 0.01987 -0.00016 0.00003 -0.01206 -0.01203 0.00784 D14 -3.09511 -0.00021 0.00007 -0.01845 -0.01840 -3.11351 D15 -3.10923 -0.00009 0.00000 -0.00369 -0.00371 -3.11294 D16 0.05898 -0.00013 0.00003 -0.01009 -0.01008 0.04890 D17 2.65478 0.00095 -0.00008 0.01786 0.01778 2.67256 D18 0.58465 0.00018 0.00002 0.00575 0.00585 0.59050 D19 -1.55856 -0.00073 -0.00042 0.02848 0.02798 -1.53057 D20 -0.49917 0.00088 -0.00004 0.00958 0.00953 -0.48963 D21 -2.56929 0.00010 0.00005 -0.00253 -0.00239 -2.57169 D22 1.57068 -0.00080 -0.00038 0.02020 0.01974 1.59042 D23 -0.00420 0.00012 0.00000 0.00641 0.00638 0.00218 D24 -3.13793 0.00005 0.00006 -0.00254 -0.00249 -3.14042 D25 3.11070 0.00018 -0.00004 0.01286 0.01279 3.12350 D26 -0.02302 0.00011 0.00002 0.00391 0.00392 -0.01911 D27 0.74427 -0.00038 -0.00005 0.00019 0.00017 0.74444 D28 2.85363 0.00002 -0.00012 0.01170 0.01158 2.86520 D29 -1.34760 0.00057 -0.00012 0.01936 0.01926 -1.32834 D30 -2.37049 -0.00044 -0.00002 -0.00630 -0.00628 -2.37678 D31 -0.26114 -0.00004 -0.00009 0.00521 0.00513 -0.25601 D32 1.82082 0.00052 -0.00008 0.01288 0.01281 1.83363 D33 -0.00858 -0.00001 -0.00001 0.00032 0.00032 -0.00827 D34 3.13897 -0.00001 0.00003 -0.00350 -0.00346 3.13551 D35 3.12512 0.00006 -0.00007 0.00931 0.00922 3.13434 D36 -0.01052 0.00006 -0.00003 0.00548 0.00544 -0.00507 D37 -1.25050 0.00000 0.00016 -0.02137 -0.02121 -1.27170 D38 0.70366 -0.00039 0.00012 -0.01281 -0.01271 0.69095 D39 -0.02455 0.00027 -0.00005 0.00563 0.00555 -0.01900 D40 2.12805 0.00069 0.00005 0.00569 0.00581 2.13385 D41 -2.14753 -0.00059 -0.00001 0.00401 0.00394 -2.14359 D42 1.05603 -0.00021 -0.00011 0.01438 0.01429 1.07033 D43 -1.09157 -0.00017 -0.00009 0.01067 0.01055 -1.08103 D44 -3.10710 -0.00051 -0.00012 0.00642 0.00632 -3.10078 D45 -1.01878 0.00056 -0.00006 0.01120 0.01119 -1.00759 D46 3.11680 0.00059 -0.00004 0.00749 0.00744 3.12424 D47 1.10128 0.00025 -0.00007 0.00325 0.00321 1.10449 Item Value Threshold Converged? Maximum Force 0.013918 0.000450 NO RMS Force 0.002003 0.000300 NO Maximum Displacement 0.060003 0.001800 NO RMS Displacement 0.013416 0.001200 NO Predicted change in Energy=-7.163460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198032 1.188566 2.204488 2 6 0 0.846801 1.528548 2.264953 3 6 0 -0.121074 0.713493 1.657986 4 6 0 0.277950 -0.445513 0.972733 5 6 0 1.641343 -0.780768 0.910873 6 6 0 2.595221 0.028418 1.527067 7 1 0 2.943148 1.825989 2.676394 8 1 0 0.541477 2.439074 2.779699 9 1 0 1.952696 -1.678446 0.379068 10 1 0 3.649472 -0.240161 1.480146 11 8 0 -1.175983 0.551737 -1.571205 12 8 0 -2.419960 0.656462 0.738032 13 16 0 -1.934376 -0.204345 -0.580502 14 6 0 -1.569981 1.100345 1.786417 15 1 0 -1.704871 2.206083 1.802031 16 1 0 -1.996836 0.669652 2.711522 17 6 0 -0.734154 -1.297338 0.295600 18 1 0 -0.281333 -1.999195 -0.422717 19 1 0 -1.298217 -1.907233 1.019758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394658 0.000000 3 C 2.429530 1.403391 0.000000 4 C 2.806092 2.427002 1.404309 0.000000 5 C 2.421079 2.792450 2.428397 1.405370 0.000000 6 C 1.400930 2.419058 2.804413 2.429330 1.394403 7 H 1.088210 2.156949 3.415299 3.894286 3.406897 8 H 2.153790 1.089607 2.162140 3.414003 3.881959 9 H 3.407654 3.881286 3.414312 2.162715 1.088844 10 H 2.161622 3.405763 3.893341 3.415670 2.156133 11 O 5.103468 4.445439 3.400981 3.095165 3.984170 12 O 4.874369 3.709953 2.476781 2.923722 4.311576 13 S 5.174279 4.339871 3.023461 2.713869 3.916916 14 C 3.792161 2.500638 1.505151 2.542952 3.823319 15 H 4.053389 2.680369 2.181052 3.413249 4.573029 16 H 4.257143 3.003896 2.151823 3.072723 4.310731 17 C 4.292003 3.789908 2.505075 1.486092 2.507666 18 H 4.817809 4.576159 3.422526 2.161945 2.638126 19 H 4.817813 4.237477 2.942993 2.150149 3.149888 6 7 8 9 10 6 C 0.000000 7 H 2.161775 0.000000 8 H 3.405616 2.480841 0.000000 9 H 2.155023 4.305783 4.970769 0.000000 10 H 1.088936 2.489754 4.304274 2.481953 0.000000 11 O 4.908679 6.052525 5.044014 4.308818 5.763928 12 O 5.115570 5.821338 4.014501 4.969987 6.180022 13 S 5.001327 6.206438 4.940492 4.266506 5.952051 14 C 4.308735 4.656926 2.690179 4.702293 5.397541 15 H 4.827901 4.744794 2.460935 5.521973 5.895482 16 H 4.785510 5.073637 3.094921 5.152931 5.850200 17 C 3.789311 5.380140 4.664628 2.715027 4.662290 18 H 4.023361 5.885049 5.534503 2.395125 4.708112 19 H 4.377553 5.888173 5.037089 3.321335 5.241252 11 12 13 14 15 11 O 0.000000 12 O 2.625075 0.000000 13 S 1.458874 1.647820 0.000000 14 C 3.424884 1.420777 2.727142 0.000000 15 H 3.794114 2.011162 3.396954 1.114045 0.000000 16 H 4.362276 2.018383 3.406639 1.106129 1.809154 17 C 2.664442 2.618210 1.844647 2.944490 3.935173 18 H 2.937121 3.601885 2.445186 4.018461 4.965916 19 H 3.574153 2.812510 2.421850 3.115630 4.206744 16 17 18 19 16 H 0.000000 17 C 3.361561 0.000000 18 H 4.459724 1.101648 0.000000 19 H 3.160770 1.102064 1.767270 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 -2.967449 0.448418 0.441587 2 6 0 -1.872935 1.296754 0.275956 3 6 0 -0.646075 0.795480 -0.185614 4 6 0 -0.517924 -0.574020 -0.468687 5 6 0 -1.622753 -1.425139 -0.295434 6 6 0 -2.841475 -0.916491 0.152176 7 1 0 -3.915374 0.843881 0.801099 8 1 0 -1.968923 2.355318 0.515689 9 1 0 -1.524950 -2.487457 -0.513371 10 1 0 -3.695181 -1.580507 0.278859 11 8 0 1.882388 -0.756858 1.476851 12 8 0 1.795674 1.202276 -0.268226 13 16 0 2.129612 -0.370648 0.091919 14 6 0 0.493475 1.757751 -0.387952 15 1 0 0.476223 2.584801 0.358230 16 1 0 0.450889 2.187061 -1.406480 17 6 0 0.785995 -1.122750 -0.923835 18 1 0 0.832305 -2.220455 -0.843039 19 1 0 0.981567 -0.875628 -1.979879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9920008 0.7786013 0.6518590 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 344.2652598439 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001847 -0.001356 -0.001378 Ang= -0.31 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) = -0.767770021284E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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 0.000113211 -0.000517433 -0.000354355 2 6 0.000218064 0.000977291 -0.000142112 3 6 -0.002139517 0.001859172 0.001149661 4 6 -0.000044603 -0.002076330 -0.001478996 5 6 0.000642351 -0.000553982 0.000148627 6 6 -0.000298924 0.000255108 0.000447306 7 1 -0.000020806 -0.000055238 0.000077343 8 1 0.000158155 -0.000093292 0.000317348 9 1 0.000157952 0.000281998 -0.000137011 10 1 0.000015435 0.000130116 -0.000145642 11 8 -0.000257983 0.000482375 0.001717488 12 8 -0.008599421 0.002440916 0.000868021 13 16 0.003807211 -0.006674208 -0.005661533 14 6 0.008907309 0.004902482 0.003063205 15 1 0.000492104 -0.001195836 0.000052510 16 1 -0.002428277 -0.001317061 0.001142191 17 6 -0.000478781 0.002820093 -0.001616961 18 1 0.000314532 -0.000661037 -0.000697198 19 1 -0.000558012 -0.001005132 0.001250109 ------------------------------------------------------------------- Cartesian Forces: Max 0.008907309 RMS 0.002412547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007295791 RMS 0.001262663 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 3 4 5 6 DE= -6.41D-04 DEPred=-7.16D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.4270D+00 3.3003D-01 Trust test= 8.95D-01 RLast= 1.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00858 0.01203 0.01471 0.01654 0.01894 Eigenvalues --- 0.02083 0.02089 0.02117 0.02118 0.02120 Eigenvalues --- 0.02130 0.04652 0.05785 0.06719 0.06765 Eigenvalues --- 0.08213 0.09408 0.10532 0.11458 0.12284 Eigenvalues --- 0.15127 0.15999 0.16000 0.16003 0.16026 Eigenvalues --- 0.18903 0.20993 0.22000 0.22574 0.23060 Eigenvalues --- 0.23370 0.24610 0.28640 0.30329 0.32164 Eigenvalues --- 0.32822 0.33169 0.33409 0.34868 0.34900 Eigenvalues --- 0.34996 0.34997 0.36474 0.39722 0.41317 Eigenvalues --- 0.43498 0.45114 0.45634 0.46082 0.47268 Eigenvalues --- 0.48657 RFO step: Lambda=-4.42124321D-04 EMin= 8.57613967D-03 Quartic linear search produced a step of -0.09571. Iteration 1 RMS(Cart)= 0.00803040 RMS(Int)= 0.00003960 Iteration 2 RMS(Cart)= 0.00004672 RMS(Int)= 0.00001096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63552 0.00001 -0.00014 0.00063 0.00049 2.63601 R2 2.64737 -0.00043 -0.00015 -0.00064 -0.00079 2.64658 R3 2.05642 -0.00001 0.00003 -0.00013 -0.00010 2.05632 R4 2.65203 0.00065 0.00032 0.00060 0.00092 2.65295 R5 2.05906 0.00003 -0.00001 0.00011 0.00010 2.05916 R6 2.65376 0.00291 0.00017 0.00468 0.00483 2.65859 R7 2.84432 -0.00118 -0.00052 0.00131 0.00078 2.84511 R8 2.65576 0.00069 -0.00014 0.00191 0.00177 2.65754 R9 2.80831 0.00015 0.00054 -0.00130 -0.00077 2.80754 R10 2.63504 -0.00003 -0.00006 0.00017 0.00010 2.63514 R11 2.05762 -0.00012 -0.00005 -0.00014 -0.00019 2.05743 R12 2.05779 -0.00001 0.00005 -0.00022 -0.00017 2.05762 R13 2.75687 -0.00105 0.00073 -0.00083 -0.00009 2.75678 R14 3.11393 0.00730 -0.00405 0.02106 0.01703 3.13095 R15 2.68488 0.00715 0.00544 0.01277 0.01822 2.70310 R16 3.48588 -0.00162 0.00164 -0.01067 -0.00902 3.47685 R17 2.10524 -0.00125 -0.00114 0.00133 0.00019 2.10543 R18 2.09028 0.00241 0.00129 0.00127 0.00256 2.09284 R19 2.08181 0.00101 0.00024 0.00179 0.00203 2.08384 R20 2.08260 0.00166 -0.00001 0.00457 0.00456 2.08716 A1 2.09155 0.00044 -0.00012 0.00132 0.00120 2.09275 A2 2.09648 -0.00023 0.00008 -0.00065 -0.00058 2.09590 A3 2.09514 -0.00022 0.00004 -0.00067 -0.00063 2.09451 A4 2.10350 -0.00011 0.00028 -0.00132 -0.00105 2.10245 A5 2.08941 -0.00015 -0.00019 -0.00037 -0.00055 2.08886 A6 2.09023 0.00027 -0.00009 0.00172 0.00163 2.09186 A7 2.08795 -0.00026 -0.00030 0.00052 0.00022 2.08817 A8 2.06886 -0.00045 -0.00047 0.00092 0.00047 2.06933 A9 2.12620 0.00071 0.00078 -0.00139 -0.00064 2.12555 A10 2.08750 -0.00059 -0.00010 -0.00076 -0.00085 2.08665 A11 2.09659 0.00102 -0.00007 0.00233 0.00224 2.09882 A12 2.09892 -0.00043 0.00015 -0.00154 -0.00136 2.09756 A13 2.10106 0.00005 0.00027 -0.00087 -0.00060 2.10046 A14 2.08929 0.00016 -0.00025 0.00177 0.00152 2.09082 A15 2.09283 -0.00020 -0.00003 -0.00090 -0.00092 2.09191 A16 2.09475 0.00046 -0.00005 0.00113 0.00107 2.09582 A17 2.09390 -0.00026 -0.00003 -0.00062 -0.00065 2.09326 A18 2.09453 -0.00020 0.00007 -0.00051 -0.00043 2.09410 A19 2.18628 -0.00312 0.00048 -0.01210 -0.01161 2.17467 A20 2.01068 -0.00150 -0.00011 -0.01091 -0.01101 1.99967 A21 1.86646 -0.00073 -0.00073 0.00162 0.00091 1.86736 A22 1.69232 0.00149 0.00011 0.00508 0.00520 1.69752 A23 2.01821 0.00036 -0.00189 0.00947 0.00755 2.02576 A24 1.95288 -0.00054 0.00119 -0.00680 -0.00560 1.94728 A25 1.92066 0.00142 0.00097 0.00625 0.00725 1.92791 A26 1.82141 0.00063 -0.00051 0.00187 0.00137 1.82278 A27 1.83861 -0.00202 -0.00031 -0.01107 -0.01139 1.82722 A28 1.90500 0.00001 0.00046 -0.00050 -0.00002 1.90498 A29 1.89642 0.00036 -0.00076 0.00657 0.00581 1.90223 A30 1.96313 -0.00021 0.00045 -0.00275 -0.00231 1.96082 A31 1.94592 -0.00012 0.00011 -0.00254 -0.00242 1.94350 A32 1.91267 -0.00025 -0.00068 0.00118 0.00051 1.91319 A33 1.88280 0.00021 0.00182 -0.00491 -0.00310 1.87971 A34 1.86111 0.00000 -0.00087 0.00222 0.00133 1.86244 D1 0.00584 0.00010 0.00044 0.00198 0.00243 0.00827 D2 -3.12584 -0.00011 -0.00024 -0.00180 -0.00204 -3.12788 D3 3.14026 0.00010 0.00054 0.00081 0.00135 -3.14158 D4 0.00858 -0.00011 -0.00015 -0.00297 -0.00311 0.00546 D5 0.00426 -0.00002 0.00012 -0.00277 -0.00266 0.00161 D6 -3.13951 -0.00015 -0.00024 -0.00527 -0.00551 3.13816 D7 -3.13016 -0.00003 0.00002 -0.00160 -0.00158 -3.13174 D8 0.00925 -0.00015 -0.00034 -0.00410 -0.00444 0.00481 D9 -0.01189 -0.00012 -0.00108 0.00180 0.00072 -0.01117 D10 3.10957 0.00002 -0.00030 0.00421 0.00393 3.11350 D11 3.11979 0.00009 -0.00039 0.00557 0.00518 3.12497 D12 -0.04194 0.00023 0.00038 0.00799 0.00838 -0.03355 D13 0.00784 0.00006 0.00115 -0.00475 -0.00360 0.00424 D14 -3.11351 0.00018 0.00176 -0.00690 -0.00514 -3.11865 D15 -3.11294 -0.00006 0.00036 -0.00728 -0.00692 -3.11986 D16 0.04890 0.00006 0.00096 -0.00943 -0.00847 0.04043 D17 2.67256 0.00083 -0.00170 0.01284 0.01113 2.68369 D18 0.59050 0.00014 -0.00056 0.00873 0.00816 0.59867 D19 -1.53057 -0.00049 -0.00268 0.00961 0.00695 -1.52363 D20 -0.48963 0.00095 -0.00091 0.01534 0.01442 -0.47521 D21 -2.57169 0.00027 0.00023 0.01123 0.01146 -2.56023 D22 1.59042 -0.00037 -0.00189 0.01210 0.01024 1.60066 D23 0.00218 0.00001 -0.00061 0.00398 0.00338 0.00555 D24 -3.14042 0.00017 0.00024 0.00587 0.00611 -3.13432 D25 3.12350 -0.00009 -0.00122 0.00619 0.00496 3.12846 D26 -0.01911 0.00007 -0.00038 0.00807 0.00769 -0.01141 D27 0.74444 0.00013 -0.00002 0.00131 0.00127 0.74571 D28 2.86520 -0.00007 -0.00111 0.00556 0.00444 2.86964 D29 -1.32834 -0.00029 -0.00184 0.00472 0.00287 -1.32547 D30 -2.37678 0.00025 0.00060 -0.00087 -0.00029 -2.37706 D31 -0.25601 0.00005 -0.00049 0.00338 0.00288 -0.25314 D32 1.83363 -0.00017 -0.00123 0.00254 0.00131 1.83494 D33 -0.00827 -0.00003 -0.00003 -0.00021 -0.00025 -0.00852 D34 3.13551 0.00010 0.00033 0.00228 0.00261 3.13812 D35 3.13434 -0.00019 -0.00088 -0.00210 -0.00298 3.13135 D36 -0.00507 -0.00006 -0.00052 0.00039 -0.00013 -0.00520 D37 -1.27170 -0.00014 0.00203 -0.00528 -0.00323 -1.27494 D38 0.69095 -0.00064 0.00122 -0.00413 -0.00292 0.68803 D39 -0.01900 0.00024 -0.00053 -0.00487 -0.00540 -0.02440 D40 2.13385 0.00025 -0.00056 -0.00624 -0.00679 2.12706 D41 -2.14359 -0.00030 -0.00038 -0.01054 -0.01088 -2.15447 D42 1.07033 -0.00097 -0.00137 -0.00594 -0.00731 1.06302 D43 -1.08103 -0.00079 -0.00101 -0.00754 -0.00855 -1.08957 D44 -3.10078 -0.00077 -0.00060 -0.00808 -0.00869 -3.10947 D45 -1.00759 0.00027 -0.00107 0.00334 0.00226 -1.00533 D46 3.12424 0.00045 -0.00071 0.00174 0.00102 3.12527 D47 1.10449 0.00047 -0.00031 0.00119 0.00087 1.10536 Item Value Threshold Converged? Maximum Force 0.007296 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.028053 0.001800 NO RMS Displacement 0.008027 0.001200 NO Predicted change in Energy=-2.283108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199050 1.185064 2.209553 2 6 0 0.848233 1.527645 2.270615 3 6 0 -0.120323 0.715355 1.659911 4 6 0 0.278388 -0.444538 0.970746 5 6 0 1.642893 -0.778771 0.906569 6 6 0 2.595935 0.028585 1.526568 7 1 0 2.944651 1.819112 2.685100 8 1 0 0.544715 2.435061 2.791995 9 1 0 1.956402 -1.671825 0.368488 10 1 0 3.650534 -0.237557 1.475878 11 8 0 -1.185635 0.546954 -1.568551 12 8 0 -2.433308 0.654162 0.736941 13 16 0 -1.938017 -0.219156 -0.581045 14 6 0 -1.569118 1.105795 1.783510 15 1 0 -1.695922 2.212682 1.790223 16 1 0 -2.005935 0.684497 2.709910 17 6 0 -0.732307 -1.298221 0.294744 18 1 0 -0.275687 -2.000954 -0.421956 19 1 0 -1.295194 -1.908521 1.023144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394918 0.000000 3 C 2.429449 1.403878 0.000000 4 C 2.806989 2.429792 1.406866 0.000000 5 C 2.421514 2.794936 2.430817 1.406309 0.000000 6 C 1.400511 2.419763 2.804905 2.429775 1.394458 7 H 1.088155 2.156785 3.415166 3.895135 3.406867 8 H 2.153731 1.089662 2.163626 3.417597 3.884527 9 H 3.407376 3.883650 3.417483 2.164412 1.088744 10 H 2.160773 3.405942 3.893748 3.416046 2.155841 11 O 5.112470 4.453939 3.403854 3.094260 3.985516 12 O 4.889701 3.726075 2.491087 2.935149 4.324059 13 S 5.184071 4.352754 3.033019 2.715014 3.917790 14 C 3.793005 2.501762 1.505565 2.545073 3.825916 15 H 4.050017 2.678203 2.177493 3.410316 4.569171 16 H 4.264131 3.008347 2.158467 3.085051 4.325175 17 C 4.292557 3.793111 2.508525 1.485684 2.507136 18 H 4.816624 4.578662 3.425878 2.160798 2.634322 19 H 4.815348 4.237652 2.944574 2.149919 3.149965 6 7 8 9 10 6 C 0.000000 7 H 2.160968 0.000000 8 H 3.405869 2.480024 0.000000 9 H 2.154424 4.304644 4.973205 0.000000 10 H 1.088843 2.488046 4.303623 2.480629 0.000000 11 O 4.914138 6.063926 5.057018 4.306681 5.768236 12 O 5.129146 5.837369 4.032799 4.981518 6.193087 13 S 5.006009 6.217932 4.958450 4.263609 5.955096 14 C 4.309765 4.657875 2.693006 4.706034 5.398519 15 H 4.822845 4.742428 2.464437 5.518169 5.889573 16 H 4.796637 5.079002 3.094677 5.170554 5.862479 17 C 3.788799 5.380668 4.669523 2.715543 4.661478 18 H 4.020197 5.883644 5.539022 2.390679 4.703887 19 H 4.375694 5.885034 5.037936 3.325279 5.239973 11 12 13 14 15 11 O 0.000000 12 O 2.623638 0.000000 13 S 1.458825 1.656830 0.000000 14 C 3.419895 1.430420 2.735453 0.000000 15 H 3.783703 2.020427 3.405196 1.114147 0.000000 16 H 4.358560 2.018954 3.413442 1.107482 1.810327 17 C 2.661211 2.626926 1.839871 2.948893 3.935918 18 H 2.938455 3.612203 2.442018 4.023547 4.966440 19 H 3.571868 2.818609 2.416732 3.120783 4.211093 16 17 18 19 16 H 0.000000 17 C 3.374363 0.000000 18 H 4.473699 1.102721 0.000000 19 H 3.173968 1.104479 1.770946 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 -2.973493 0.446324 0.434403 2 6 0 -1.880671 1.297799 0.271527 3 6 0 -0.650475 0.797737 -0.183918 4 6 0 -0.518052 -0.574505 -0.464431 5 6 0 -1.622073 -1.427943 -0.289831 6 6 0 -2.842957 -0.919168 0.151874 7 1 0 -3.924204 0.840460 0.787797 8 1 0 -1.982691 2.357326 0.504676 9 1 0 -1.522029 -2.491664 -0.499241 10 1 0 -3.694790 -1.584787 0.281913 11 8 0 1.886796 -0.750665 1.474673 12 8 0 1.805030 1.208718 -0.268200 13 16 0 2.133080 -0.376119 0.086426 14 6 0 0.490141 1.760813 -0.379380 15 1 0 0.468222 2.580270 0.375161 16 1 0 0.455335 2.201131 -1.394971 17 6 0 0.785570 -1.123159 -0.919193 18 1 0 0.829052 -2.222062 -0.838482 19 1 0 0.979265 -0.874569 -1.977757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9914325 0.7766181 0.6494198 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 344.0126644147 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000146 -0.000011 -0.000316 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) = -0.770900207912E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-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 -0.000065209 -0.000270925 -0.000301276 2 6 -0.000267783 0.000056983 -0.000282325 3 6 -0.002685825 -0.000092865 -0.000334528 4 6 0.000727208 -0.000273741 -0.000261887 5 6 -0.000437818 0.000022756 0.000254727 6 6 -0.000238222 0.000256069 0.000198683 7 1 0.000015329 0.000013957 0.000121093 8 1 0.000065195 -0.000116264 0.000082368 9 1 -0.000011601 0.000188737 -0.000037991 10 1 0.000097460 0.000015277 -0.000052204 11 8 -0.000156512 0.000575732 0.001258557 12 8 -0.002593297 0.002449526 0.003033390 13 16 0.002242389 -0.003821707 -0.003633025 14 6 0.005344182 0.003128159 -0.000046253 15 1 -0.000039645 -0.001667665 -0.000389036 16 1 -0.001467593 -0.000981810 0.000517148 17 6 -0.000639475 0.001795126 -0.000358578 18 1 0.000017847 -0.000528479 -0.000441127 19 1 0.000093369 -0.000748867 0.000672262 ------------------------------------------------------------------- Cartesian Forces: Max 0.005344182 RMS 0.001423240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004064054 RMS 0.000654178 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 3 4 5 6 7 DE= -3.13D-04 DEPred=-2.28D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-02 DXNew= 1.4270D+00 1.6549D-01 Trust test= 1.37D+00 RLast= 5.52D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00834 0.01162 0.01467 0.01653 0.01943 Eigenvalues --- 0.02081 0.02086 0.02107 0.02117 0.02119 Eigenvalues --- 0.02131 0.04786 0.05778 0.06356 0.06948 Eigenvalues --- 0.07465 0.09449 0.10512 0.11321 0.11606 Eigenvalues --- 0.14153 0.15999 0.16000 0.16007 0.16016 Eigenvalues --- 0.19421 0.20830 0.22000 0.22425 0.22770 Eigenvalues --- 0.23337 0.24655 0.28058 0.31149 0.32724 Eigenvalues --- 0.32845 0.32878 0.33369 0.34028 0.34877 Eigenvalues --- 0.34905 0.34997 0.35019 0.39061 0.41166 Eigenvalues --- 0.42361 0.44504 0.45386 0.46169 0.46687 Eigenvalues --- 0.50166 RFO step: Lambda=-1.95782491D-04 EMin= 8.34237380D-03 Quartic linear search produced a step of 0.61342. Iteration 1 RMS(Cart)= 0.00894090 RMS(Int)= 0.00007580 Iteration 2 RMS(Cart)= 0.00007968 RMS(Int)= 0.00002074 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63601 -0.00021 0.00030 -0.00047 -0.00017 2.63585 R2 2.64658 -0.00047 -0.00049 -0.00121 -0.00169 2.64489 R3 2.05632 0.00007 -0.00006 0.00030 0.00024 2.05655 R4 2.65295 -0.00029 0.00056 -0.00204 -0.00148 2.65146 R5 2.05916 -0.00008 0.00006 -0.00041 -0.00034 2.05882 R6 2.65859 0.00021 0.00296 -0.00243 0.00050 2.65909 R7 2.84511 -0.00244 0.00048 -0.00824 -0.00778 2.83732 R8 2.65754 -0.00047 0.00109 -0.00227 -0.00119 2.65635 R9 2.80754 -0.00025 -0.00047 -0.00141 -0.00189 2.80565 R10 2.63514 -0.00011 0.00006 -0.00017 -0.00010 2.63504 R11 2.05743 -0.00014 -0.00012 -0.00053 -0.00064 2.05679 R12 2.05762 0.00009 -0.00011 0.00035 0.00024 2.05786 R13 2.75678 -0.00063 -0.00006 -0.00023 -0.00028 2.75650 R14 3.13095 0.00406 0.01044 0.01281 0.02327 3.15423 R15 2.70310 0.00064 0.01118 -0.00620 0.00498 2.70808 R16 3.47685 -0.00097 -0.00554 -0.00517 -0.01069 3.46616 R17 2.10543 -0.00165 0.00012 -0.00404 -0.00393 2.10151 R18 2.09284 0.00138 0.00157 0.00301 0.00458 2.09742 R19 2.08384 0.00063 0.00124 0.00172 0.00297 2.08681 R20 2.08716 0.00081 0.00280 0.00255 0.00535 2.09251 A1 2.09275 0.00000 0.00074 -0.00041 0.00033 2.09308 A2 2.09590 -0.00003 -0.00036 -0.00011 -0.00046 2.09544 A3 2.09451 0.00004 -0.00039 0.00053 0.00014 2.09465 A4 2.10245 0.00014 -0.00064 0.00066 0.00000 2.10245 A5 2.08886 -0.00013 -0.00034 -0.00044 -0.00078 2.08808 A6 2.09186 -0.00001 0.00100 -0.00021 0.00079 2.09265 A7 2.08817 -0.00017 0.00014 -0.00042 -0.00027 2.08790 A8 2.06933 -0.00105 0.00029 -0.00411 -0.00379 2.06554 A9 2.12555 0.00122 -0.00039 0.00454 0.00409 2.12965 A10 2.08665 -0.00006 -0.00052 0.00065 0.00013 2.08678 A11 2.09882 0.00016 0.00137 -0.00164 -0.00031 2.09851 A12 2.09756 -0.00009 -0.00084 0.00101 0.00021 2.09777 A13 2.10046 0.00012 -0.00037 0.00023 -0.00015 2.10031 A14 2.09082 -0.00004 0.00093 -0.00022 0.00072 2.09154 A15 2.09191 -0.00008 -0.00057 -0.00002 -0.00059 2.09132 A16 2.09582 -0.00003 0.00066 -0.00069 -0.00003 2.09579 A17 2.09326 0.00001 -0.00040 0.00036 -0.00004 2.09322 A18 2.09410 0.00002 -0.00027 0.00034 0.00007 2.09416 A19 2.17467 -0.00149 -0.00712 -0.00585 -0.01297 2.16170 A20 1.99967 -0.00116 -0.00676 -0.01495 -0.02167 1.97799 A21 1.86736 -0.00014 0.00056 0.00206 0.00261 1.86997 A22 1.69752 0.00060 0.00319 -0.00004 0.00312 1.70064 A23 2.02576 0.00019 0.00463 0.00323 0.00782 2.03357 A24 1.94728 0.00019 -0.00343 0.00095 -0.00248 1.94480 A25 1.92791 0.00077 0.00445 0.00378 0.00827 1.93618 A26 1.82278 -0.00023 0.00084 -0.00335 -0.00247 1.82031 A27 1.82722 -0.00116 -0.00699 -0.00788 -0.01490 1.81232 A28 1.90498 0.00012 -0.00001 0.00258 0.00254 1.90752 A29 1.90223 -0.00042 0.00356 -0.00066 0.00286 1.90508 A30 1.96082 0.00016 -0.00142 0.00101 -0.00042 1.96040 A31 1.94350 -0.00003 -0.00149 -0.00209 -0.00356 1.93994 A32 1.91319 -0.00001 0.00031 -0.00094 -0.00060 1.91259 A33 1.87971 0.00056 -0.00190 0.00528 0.00339 1.88309 A34 1.86244 -0.00022 0.00082 -0.00240 -0.00159 1.86085 D1 0.00827 0.00004 0.00149 -0.00029 0.00120 0.00947 D2 -3.12788 -0.00002 -0.00125 -0.00106 -0.00230 -3.13018 D3 -3.14158 0.00005 0.00083 0.00167 0.00249 -3.13909 D4 0.00546 -0.00001 -0.00191 0.00090 -0.00101 0.00445 D5 0.00161 -0.00003 -0.00163 -0.00145 -0.00307 -0.00147 D6 3.13816 -0.00006 -0.00338 -0.00064 -0.00403 3.13413 D7 -3.13174 -0.00005 -0.00097 -0.00340 -0.00437 -3.13610 D8 0.00481 -0.00007 -0.00272 -0.00259 -0.00532 -0.00050 D9 -0.01117 0.00000 0.00044 0.00227 0.00270 -0.00847 D10 3.11350 0.00008 0.00241 0.00295 0.00536 3.11886 D11 3.12497 0.00005 0.00317 0.00303 0.00621 3.13117 D12 -0.03355 0.00014 0.00514 0.00372 0.00887 -0.02469 D13 0.00424 -0.00003 -0.00221 -0.00250 -0.00470 -0.00046 D14 -3.11865 0.00002 -0.00315 -0.00344 -0.00656 -3.12521 D15 -3.11986 -0.00010 -0.00425 -0.00312 -0.00738 -3.12724 D16 0.04043 -0.00005 -0.00520 -0.00406 -0.00924 0.03119 D17 2.68369 0.00025 0.00683 0.00772 0.01457 2.69826 D18 0.59867 0.00027 0.00501 0.00907 0.01410 0.61277 D19 -1.52363 -0.00054 0.00426 0.00251 0.00679 -1.51683 D20 -0.47521 0.00033 0.00885 0.00836 0.01725 -0.45796 D21 -2.56023 0.00034 0.00703 0.00971 0.01678 -2.54345 D22 1.60066 -0.00047 0.00628 0.00316 0.00947 1.61014 D23 0.00555 0.00004 0.00207 0.00078 0.00285 0.00841 D24 -3.13432 0.00009 0.00375 0.00262 0.00637 -3.12794 D25 3.12846 -0.00001 0.00304 0.00169 0.00471 3.13317 D26 -0.01141 0.00004 0.00472 0.00353 0.00823 -0.00318 D27 0.74571 0.00006 0.00078 0.00182 0.00257 0.74828 D28 2.86964 -0.00015 0.00272 0.00083 0.00352 2.87316 D29 -1.32547 -0.00034 0.00176 -0.00301 -0.00126 -1.32673 D30 -2.37706 0.00011 -0.00018 0.00088 0.00069 -2.37637 D31 -0.25314 -0.00009 0.00177 -0.00011 0.00165 -0.25149 D32 1.83494 -0.00029 0.00080 -0.00395 -0.00313 1.83181 D33 -0.00852 0.00000 -0.00015 0.00120 0.00104 -0.00748 D34 3.13812 0.00002 0.00160 0.00039 0.00199 3.14011 D35 3.13135 -0.00006 -0.00183 -0.00064 -0.00248 3.12887 D36 -0.00520 -0.00004 -0.00008 -0.00144 -0.00153 -0.00672 D37 -1.27494 0.00011 -0.00198 0.00870 0.00670 -1.26823 D38 0.68803 -0.00010 -0.00179 0.00615 0.00436 0.69239 D39 -0.02440 -0.00002 -0.00332 -0.00947 -0.01278 -0.03719 D40 2.12706 0.00017 -0.00417 -0.00875 -0.01291 2.11415 D41 -2.15447 -0.00026 -0.00667 -0.01043 -0.01701 -2.17148 D42 1.06302 -0.00077 -0.00448 -0.01762 -0.02211 1.04091 D43 -1.08957 -0.00069 -0.00524 -0.01783 -0.02307 -1.11264 D44 -3.10947 -0.00072 -0.00533 -0.01739 -0.02273 -3.13221 D45 -1.00533 0.00029 0.00139 -0.00194 -0.00058 -1.00590 D46 3.12527 0.00038 0.00063 -0.00215 -0.00154 3.12373 D47 1.10536 0.00034 0.00054 -0.00171 -0.00120 1.10417 Item Value Threshold Converged? Maximum Force 0.004064 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.037855 0.001800 NO RMS Displacement 0.008951 0.001200 NO Predicted change in Energy=-1.475290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.196807 1.181941 2.211992 2 6 0 0.845914 1.523927 2.272667 3 6 0 -0.121152 0.714047 1.658216 4 6 0 0.278841 -0.445149 0.968080 5 6 0 1.643170 -0.777151 0.902382 6 6 0 2.595142 0.029638 1.524638 7 1 0 2.941166 1.813607 2.692910 8 1 0 0.542077 2.427649 2.799865 9 1 0 1.958666 -1.665829 0.358932 10 1 0 3.650440 -0.233721 1.471271 11 8 0 -1.188232 0.556984 -1.551160 12 8 0 -2.442112 0.652696 0.742506 13 16 0 -1.937850 -0.232069 -0.579976 14 6 0 -1.564196 1.110969 1.778313 15 1 0 -1.683492 2.216591 1.770191 16 1 0 -2.012413 0.700578 2.707059 17 6 0 -0.731037 -1.300621 0.295321 18 1 0 -0.273339 -2.005673 -0.420830 19 1 0 -1.289043 -1.913044 1.029966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394830 0.000000 3 C 2.428689 1.403094 0.000000 4 C 2.805947 2.429152 1.407131 0.000000 5 C 2.420669 2.794327 2.430595 1.405680 0.000000 6 C 1.399618 2.419142 2.804374 2.429081 1.394404 7 H 1.088280 2.156526 3.414296 3.894226 3.406290 8 H 2.153025 1.089480 2.163254 3.417265 3.883760 9 H 3.405927 3.882672 3.417249 2.164008 1.088404 10 H 2.160050 3.405427 3.893343 3.415491 2.155941 11 O 5.100037 4.437835 3.385768 3.082717 3.977012 12 O 4.894800 3.729819 2.495825 2.942743 4.331231 13 S 5.185547 4.355506 3.033979 2.712121 3.913848 14 C 3.786589 2.494704 1.501448 2.544556 3.823539 15 H 4.040100 2.670235 2.170503 3.402792 4.558757 16 H 4.265482 3.006099 2.162665 3.096221 4.336339 17 C 4.290573 3.791404 2.507654 1.484685 2.505874 18 H 4.816042 4.578835 3.426729 2.160835 2.633090 19 H 4.809082 4.232625 2.942834 2.148675 3.147126 6 7 8 9 10 6 C 0.000000 7 H 2.160356 0.000000 8 H 3.404664 2.478733 0.000000 9 H 2.153737 4.303398 4.972066 0.000000 10 H 1.088971 2.487373 4.302322 2.479986 0.000000 11 O 4.904340 6.053360 5.042298 4.300269 5.759605 12 O 5.135549 5.842215 4.035909 4.988941 6.199679 13 S 5.004589 6.221043 4.964621 4.256765 5.952865 14 C 4.305081 4.650642 2.685814 4.704870 5.393968 15 H 4.811421 4.732998 2.461286 5.507282 5.877432 16 H 4.803941 5.077104 3.084932 5.184887 5.870944 17 C 3.787384 5.378841 4.668357 2.715129 4.660308 18 H 4.019394 5.883479 5.540047 2.388591 4.702755 19 H 4.370996 5.877753 5.032609 3.325510 5.235777 11 12 13 14 15 11 O 0.000000 12 O 2.615776 0.000000 13 S 1.458675 1.669146 0.000000 14 C 3.396121 1.433055 2.739506 0.000000 15 H 3.745791 2.019260 3.403516 1.112069 0.000000 16 H 4.339623 2.011567 3.417600 1.109905 1.812238 17 C 2.658800 2.634995 1.834215 2.951133 3.931055 18 H 2.946505 3.622686 2.437539 4.026909 4.961514 19 H 3.573991 2.827582 2.416306 3.127361 4.213954 16 17 18 19 16 H 0.000000 17 C 3.385735 0.000000 18 H 4.486855 1.104291 0.000000 19 H 3.188561 1.107310 1.773427 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 -2.973038 0.450231 0.425690 2 6 0 -1.878945 1.299734 0.261815 3 6 0 -0.648053 0.796108 -0.185326 4 6 0 -0.516907 -0.577760 -0.459743 5 6 0 -1.621252 -1.429058 -0.281829 6 6 0 -2.842640 -0.916548 0.153952 7 1 0 -3.925370 0.848252 0.770651 8 1 0 -1.982723 2.361064 0.484923 9 1 0 -1.521231 -2.494485 -0.480534 10 1 0 -3.694819 -1.581033 0.288524 11 8 0 1.875875 -0.729214 1.477987 12 8 0 1.811216 1.212468 -0.273576 13 16 0 2.133236 -0.385841 0.083860 14 6 0 0.489676 1.757641 -0.373402 15 1 0 0.468081 2.566778 0.389178 16 1 0 0.464388 2.208510 -1.387289 17 6 0 0.784984 -1.128561 -0.913601 18 1 0 0.826541 -2.228975 -0.831018 19 1 0 0.973684 -0.883415 -1.976819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9937328 0.7776062 0.6498294 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 344.0846069064 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002149 0.000407 0.000385 Ang= 0.25 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) = -0.772640571159E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 0.000221496 0.000168691 0.000144039 2 6 0.000324048 0.000296682 0.000269194 3 6 -0.001418796 -0.001126457 -0.000740278 4 6 0.000978626 0.000167803 0.000134129 5 6 -0.000262236 -0.000027836 -0.000024767 6 6 0.000286701 0.000000813 0.000001432 7 1 0.000028847 0.000064680 0.000045415 8 1 0.000015914 0.000102069 0.000010811 9 1 -0.000003149 -0.000070435 -0.000003880 10 1 0.000060279 -0.000050041 -0.000012930 11 8 0.000033739 0.000468032 0.000316221 12 8 0.000169220 0.000098271 0.000822200 13 16 0.000265431 -0.000420888 -0.000861177 14 6 0.000453465 0.001739096 -0.000439032 15 1 -0.000356627 -0.000517325 -0.000131095 16 1 -0.000189475 -0.000290514 0.000378088 17 6 -0.000913506 -0.000173507 0.000274216 18 1 -0.000207857 -0.000245595 -0.000025211 19 1 0.000513881 -0.000183536 -0.000157374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739096 RMS 0.000475123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852263 RMS 0.000233462 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 3 4 5 6 7 8 DE= -1.74D-04 DEPred=-1.48D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.68D-02 DXNew= 1.4270D+00 2.3048D-01 Trust test= 1.18D+00 RLast= 7.68D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00787 0.01116 0.01461 0.01654 0.01918 Eigenvalues --- 0.02082 0.02090 0.02115 0.02118 0.02119 Eigenvalues --- 0.02133 0.04549 0.05788 0.05896 0.06694 Eigenvalues --- 0.07498 0.09480 0.10564 0.11465 0.12243 Eigenvalues --- 0.13860 0.15998 0.16000 0.16008 0.16023 Eigenvalues --- 0.20546 0.20711 0.22001 0.22209 0.22906 Eigenvalues --- 0.23375 0.24641 0.26899 0.31245 0.32302 Eigenvalues --- 0.32793 0.32905 0.33266 0.34068 0.34897 Eigenvalues --- 0.34905 0.35005 0.35013 0.38297 0.41339 Eigenvalues --- 0.42588 0.44592 0.45635 0.46183 0.47465 Eigenvalues --- 0.51582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.39534580D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19779 -0.19779 Iteration 1 RMS(Cart)= 0.00471167 RMS(Int)= 0.00002939 Iteration 2 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000827 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63585 0.00027 -0.00003 0.00077 0.00074 2.63658 R2 2.64489 0.00022 -0.00033 0.00070 0.00037 2.64527 R3 2.05655 0.00008 0.00005 0.00021 0.00025 2.05680 R4 2.65146 0.00085 -0.00029 0.00221 0.00192 2.65338 R5 2.05882 0.00009 -0.00007 0.00031 0.00024 2.05906 R6 2.65909 0.00015 0.00010 0.00097 0.00107 2.66016 R7 2.83732 -0.00002 -0.00154 0.00106 -0.00048 2.83684 R8 2.65635 0.00002 -0.00024 0.00029 0.00006 2.65641 R9 2.80565 0.00052 -0.00037 0.00132 0.00095 2.80660 R10 2.63504 0.00033 -0.00002 0.00076 0.00074 2.63578 R11 2.05679 0.00006 -0.00013 0.00024 0.00011 2.05690 R12 2.05786 0.00007 0.00005 0.00018 0.00023 2.05808 R13 2.75650 0.00006 -0.00006 -0.00040 -0.00046 2.75603 R14 3.15423 0.00052 0.00460 0.00045 0.00505 3.15928 R15 2.70808 -0.00045 0.00098 -0.00041 0.00057 2.70865 R16 3.46616 0.00015 -0.00211 0.00031 -0.00180 3.46437 R17 2.10151 -0.00048 -0.00078 -0.00103 -0.00180 2.09970 R18 2.09742 0.00050 0.00091 0.00138 0.00229 2.09971 R19 2.08681 0.00009 0.00059 0.00015 0.00074 2.08754 R20 2.09251 -0.00026 0.00106 -0.00098 0.00008 2.09259 A1 2.09308 -0.00009 0.00006 -0.00019 -0.00013 2.09295 A2 2.09544 0.00001 -0.00009 -0.00012 -0.00021 2.09522 A3 2.09465 0.00008 0.00003 0.00031 0.00034 2.09500 A4 2.10245 0.00017 0.00000 0.00084 0.00084 2.10328 A5 2.08808 -0.00012 -0.00015 -0.00069 -0.00084 2.08724 A6 2.09265 -0.00005 0.00016 -0.00015 0.00000 2.09266 A7 2.08790 -0.00033 -0.00005 -0.00150 -0.00155 2.08635 A8 2.06554 -0.00036 -0.00075 -0.00139 -0.00213 2.06342 A9 2.12965 0.00069 0.00081 0.00289 0.00368 2.13333 A10 2.08678 0.00015 0.00003 0.00073 0.00075 2.08754 A11 2.09851 -0.00026 -0.00006 -0.00144 -0.00151 2.09700 A12 2.09777 0.00010 0.00004 0.00071 0.00075 2.09852 A13 2.10031 0.00016 -0.00003 0.00039 0.00036 2.10067 A14 2.09154 -0.00010 0.00014 -0.00024 -0.00010 2.09144 A15 2.09132 -0.00006 -0.00012 -0.00014 -0.00026 2.09107 A16 2.09579 -0.00006 -0.00001 -0.00026 -0.00027 2.09552 A17 2.09322 0.00006 -0.00001 0.00038 0.00038 2.09359 A18 2.09416 -0.00001 0.00001 -0.00012 -0.00011 2.09406 A19 2.16170 0.00004 -0.00257 -0.00116 -0.00375 2.15795 A20 1.97799 -0.00045 -0.00429 -0.00515 -0.00942 1.96857 A21 1.86997 0.00023 0.00052 0.00121 0.00172 1.87170 A22 1.70064 0.00024 0.00062 -0.00043 0.00016 1.70080 A23 2.03357 -0.00042 0.00155 -0.00183 -0.00031 2.03326 A24 1.94480 0.00061 -0.00049 0.00449 0.00399 1.94879 A25 1.93618 -0.00007 0.00164 -0.00145 0.00020 1.93638 A26 1.82031 -0.00019 -0.00049 -0.00076 -0.00123 1.81909 A27 1.81232 0.00010 -0.00295 -0.00089 -0.00384 1.80848 A28 1.90752 -0.00005 0.00050 0.00021 0.00070 1.90822 A29 1.90508 -0.00043 0.00057 -0.00167 -0.00112 1.90397 A30 1.96040 0.00015 -0.00008 0.00165 0.00157 1.96197 A31 1.93994 0.00010 -0.00070 -0.00028 -0.00098 1.93896 A32 1.91259 0.00009 -0.00012 -0.00053 -0.00064 1.91195 A33 1.88309 0.00038 0.00067 0.00366 0.00433 1.88743 A34 1.86085 -0.00027 -0.00031 -0.00272 -0.00304 1.85781 D1 0.00947 0.00002 0.00024 -0.00003 0.00021 0.00967 D2 -3.13018 0.00004 -0.00046 0.00076 0.00030 -3.12988 D3 -3.13909 0.00000 0.00049 -0.00016 0.00033 -3.13875 D4 0.00445 0.00003 -0.00020 0.00063 0.00043 0.00489 D5 -0.00147 -0.00001 -0.00061 0.00049 -0.00012 -0.00159 D6 3.13413 0.00000 -0.00080 0.00060 -0.00020 3.13394 D7 -3.13610 0.00001 -0.00086 0.00061 -0.00025 -3.13635 D8 -0.00050 0.00001 -0.00105 0.00073 -0.00033 -0.00083 D9 -0.00847 0.00000 0.00053 -0.00074 -0.00021 -0.00868 D10 3.11886 0.00005 0.00106 -0.00091 0.00015 3.11901 D11 3.13117 -0.00003 0.00123 -0.00153 -0.00031 3.13086 D12 -0.02469 0.00002 0.00175 -0.00171 0.00005 -0.02464 D13 -0.00046 -0.00002 -0.00093 0.00106 0.00013 -0.00032 D14 -3.12521 0.00003 -0.00130 0.00121 -0.00008 -3.12529 D15 -3.12724 -0.00006 -0.00146 0.00128 -0.00019 -3.12743 D16 0.03119 -0.00001 -0.00183 0.00142 -0.00040 0.03079 D17 2.69826 0.00004 0.00288 0.00456 0.00746 2.70571 D18 0.61277 0.00012 0.00279 0.00335 0.00615 0.61892 D19 -1.51683 -0.00018 0.00134 0.00097 0.00232 -1.51451 D20 -0.45796 0.00008 0.00341 0.00435 0.00778 -0.45018 D21 -2.54345 0.00016 0.00332 0.00314 0.00647 -2.53698 D22 1.61014 -0.00014 0.00187 0.00076 0.00264 1.61278 D23 0.00841 0.00003 0.00056 -0.00062 -0.00006 0.00835 D24 -3.12794 0.00000 0.00126 -0.00145 -0.00019 -3.12813 D25 3.13317 -0.00003 0.00093 -0.00079 0.00014 3.13331 D26 -0.00318 -0.00005 0.00163 -0.00162 0.00001 -0.00317 D27 0.74828 -0.00006 0.00051 -0.00131 -0.00081 0.74746 D28 2.87316 -0.00014 0.00070 -0.00205 -0.00137 2.87179 D29 -1.32673 -0.00031 -0.00025 -0.00460 -0.00486 -1.33159 D30 -2.37637 0.00000 0.00014 -0.00116 -0.00103 -2.37740 D31 -0.25149 -0.00009 0.00033 -0.00191 -0.00158 -0.25307 D32 1.83181 -0.00026 -0.00062 -0.00446 -0.00507 1.82673 D33 -0.00748 -0.00002 0.00021 -0.00015 0.00005 -0.00743 D34 3.14011 -0.00002 0.00039 -0.00027 0.00013 3.14024 D35 3.12887 0.00001 -0.00049 0.00067 0.00018 3.12905 D36 -0.00672 0.00001 -0.00030 0.00056 0.00026 -0.00647 D37 -1.26823 0.00012 0.00133 0.01087 0.01219 -1.25605 D38 0.69239 0.00037 0.00086 0.01038 0.01124 0.70363 D39 -0.03719 -0.00028 -0.00253 -0.01104 -0.01355 -0.05074 D40 2.11415 0.00009 -0.00255 -0.00702 -0.00956 2.10459 D41 -2.17148 0.00000 -0.00336 -0.00742 -0.01076 -2.18224 D42 1.04091 -0.00038 -0.00437 -0.00954 -0.01392 1.02699 D43 -1.11264 -0.00035 -0.00456 -0.01016 -0.01472 -1.12737 D44 -3.13221 -0.00029 -0.00450 -0.00866 -0.01316 3.13782 D45 -1.00590 -0.00007 -0.00011 -0.00412 -0.00424 -1.01014 D46 3.12373 -0.00003 -0.00030 -0.00474 -0.00504 3.11868 D47 1.10417 0.00003 -0.00024 -0.00324 -0.00348 1.10069 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.025766 0.001800 NO RMS Displacement 0.004715 0.001200 NO Predicted change in Energy=-2.500191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.196723 1.181752 2.211374 2 6 0 0.845307 1.523494 2.270734 3 6 0 -0.122588 0.712987 1.656097 4 6 0 0.279424 -0.446779 0.966940 5 6 0 1.643924 -0.778447 0.902477 6 6 0 2.595836 0.028947 1.524914 7 1 0 2.940416 1.814075 2.692760 8 1 0 0.541647 2.427884 2.797154 9 1 0 1.959976 -1.667537 0.359904 10 1 0 3.651258 -0.234526 1.472126 11 8 0 -1.186180 0.570619 -1.537704 12 8 0 -2.445713 0.647994 0.746719 13 16 0 -1.936459 -0.233209 -0.579601 14 6 0 -1.564397 1.113189 1.776952 15 1 0 -1.686055 2.217526 1.762264 16 1 0 -2.012902 0.706064 2.708442 17 6 0 -0.730887 -1.302688 0.294278 18 1 0 -0.274771 -2.008196 -0.423034 19 1 0 -1.285203 -1.917781 1.029545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395219 0.000000 3 C 2.430489 1.404108 0.000000 4 C 2.806558 2.429419 1.407696 0.000000 5 C 2.420988 2.794432 2.431643 1.405710 0.000000 6 C 1.399814 2.419560 2.806234 2.429695 1.394794 7 H 1.088413 2.156855 3.416000 3.894971 3.406931 8 H 2.152965 1.089609 2.164275 3.417913 3.883990 9 H 3.406236 3.882839 3.418199 2.164024 1.088464 10 H 2.160556 3.406137 3.895323 3.416070 2.156326 11 O 5.086561 4.420307 3.369253 3.075116 3.972902 12 O 4.897176 3.730944 2.495617 2.945063 4.334066 13 S 5.184096 4.353003 3.030472 2.710634 3.913181 14 C 3.786747 2.493761 1.501193 2.547409 3.825744 15 H 4.043574 2.673577 2.172403 3.405020 4.561123 16 H 4.265478 3.004853 2.163508 3.101069 4.340237 17 C 4.291690 3.791843 2.507494 1.485188 2.506883 18 H 4.819145 4.580807 3.427941 2.162680 2.636409 19 H 4.809121 4.233439 2.943669 2.148447 3.145475 6 7 8 9 10 6 C 0.000000 7 H 2.160853 0.000000 8 H 3.404877 2.478256 0.000000 9 H 2.153979 4.304080 4.972356 0.000000 10 H 1.089092 2.488375 4.302768 2.480120 0.000000 11 O 4.896599 6.039189 5.022531 4.302157 5.753967 12 O 5.138680 5.844418 4.036907 4.992135 6.203074 13 S 5.003939 6.219617 4.962348 4.257015 5.952493 14 C 4.306582 4.650085 2.684149 4.707618 5.395583 15 H 4.814644 4.736331 2.465340 5.509434 5.880786 16 H 4.806214 5.075756 3.081924 5.189737 5.873321 17 C 3.788773 5.380093 4.669143 2.716278 4.661705 18 H 4.023038 5.886880 5.542107 2.392307 4.706511 19 H 4.370081 5.877831 5.034543 3.322985 5.234298 11 12 13 14 15 11 O 0.000000 12 O 2.609789 0.000000 13 S 1.458431 1.671820 0.000000 14 C 3.379997 1.433355 2.739445 0.000000 15 H 3.721823 2.017881 3.398990 1.111115 0.000000 16 H 4.327999 2.009740 3.420424 1.111117 1.812898 17 C 2.659461 2.636378 1.833264 2.954576 3.931823 18 H 2.953547 3.624452 2.436452 4.030647 4.962254 19 H 3.576690 2.830190 2.418940 3.134222 4.218806 16 17 18 19 16 H 0.000000 17 C 3.392172 0.000000 18 H 4.493823 1.104681 0.000000 19 H 3.198875 1.107349 1.771760 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 -2.971452 0.456137 0.422813 2 6 0 -1.874438 1.302299 0.257865 3 6 0 -0.643318 0.794777 -0.187426 4 6 0 -0.516823 -0.580815 -0.458265 5 6 0 -1.623770 -1.428546 -0.279261 6 6 0 -2.844588 -0.911832 0.154395 7 1 0 -3.922994 0.858033 0.765873 8 1 0 -1.976145 2.364404 0.478857 9 1 0 -1.526558 -2.494748 -0.475524 10 1 0 -3.698555 -1.574044 0.289806 11 8 0 1.863955 -0.712929 1.483584 12 8 0 1.816001 1.208138 -0.282260 13 16 0 2.131776 -0.391658 0.086417 14 6 0 0.494628 1.755713 -0.375214 15 1 0 0.479462 2.563376 0.387694 16 1 0 0.469522 2.207685 -1.389941 17 6 0 0.784705 -1.135542 -0.910022 18 1 0 0.826023 -2.236112 -0.824241 19 1 0 0.971519 -0.896893 -1.975090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9938423 0.7782539 0.6506109 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 344.1170042072 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002135 0.000423 0.000833 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772980822508E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 -0.000159857 -0.000001430 0.000003266 2 6 0.000177660 -0.000205062 -0.000048872 3 6 -0.000148108 -0.000667669 -0.000371165 4 6 0.000557506 0.000490447 0.000326092 5 6 -0.000235455 0.000182044 0.000133310 6 6 -0.000061144 0.000020118 -0.000029480 7 1 -0.000030916 -0.000002464 -0.000017977 8 1 -0.000017950 0.000000891 -0.000051146 9 1 -0.000026620 -0.000022638 0.000016697 10 1 -0.000040413 -0.000013509 0.000003971 11 8 0.000265355 0.000422475 -0.000243642 12 8 0.000352129 -0.000495633 0.000335395 13 16 -0.000227810 0.000142367 0.000078462 14 6 -0.000302621 0.000584403 -0.000413579 15 1 -0.000040154 -0.000135797 -0.000024729 16 1 0.000187968 0.000023420 0.000160154 17 6 -0.000452500 -0.000298875 0.000251467 18 1 -0.000102078 -0.000032323 0.000095860 19 1 0.000305007 0.000009234 -0.000204084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667669 RMS 0.000249612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529419 RMS 0.000140651 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 3 4 5 6 7 8 9 DE= -3.40D-05 DEPred=-2.50D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 1.4270D+00 1.2774D-01 Trust test= 1.36D+00 RLast= 4.26D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00596 0.01077 0.01449 0.01561 0.01654 Eigenvalues --- 0.02083 0.02090 0.02117 0.02119 0.02119 Eigenvalues --- 0.02133 0.04352 0.05775 0.06246 0.06803 Eigenvalues --- 0.07905 0.09469 0.10502 0.11635 0.12402 Eigenvalues --- 0.14128 0.15999 0.16000 0.16008 0.16050 Eigenvalues --- 0.19502 0.20677 0.22000 0.22281 0.22852 Eigenvalues --- 0.23260 0.24653 0.27356 0.31603 0.32237 Eigenvalues --- 0.32832 0.33216 0.33295 0.33953 0.34899 Eigenvalues --- 0.34928 0.35014 0.35036 0.38059 0.41474 Eigenvalues --- 0.42342 0.44517 0.45604 0.46142 0.50295 Eigenvalues --- 0.55165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-5.34878490D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56969 -0.57325 0.00355 Iteration 1 RMS(Cart)= 0.00622055 RMS(Int)= 0.00004306 Iteration 2 RMS(Cart)= 0.00003977 RMS(Int)= 0.00001455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63658 -0.00025 0.00042 -0.00091 -0.00049 2.63610 R2 2.64527 -0.00015 0.00022 -0.00062 -0.00040 2.64487 R3 2.05680 -0.00003 0.00014 -0.00020 -0.00005 2.05675 R4 2.65338 -0.00011 0.00110 -0.00078 0.00032 2.65370 R5 2.05906 -0.00002 0.00014 -0.00013 0.00001 2.05907 R6 2.66016 -0.00053 0.00061 -0.00115 -0.00055 2.65961 R7 2.83684 -0.00007 -0.00025 -0.00038 -0.00063 2.83621 R8 2.65641 -0.00033 0.00004 -0.00092 -0.00089 2.65552 R9 2.80660 0.00018 0.00055 -0.00001 0.00054 2.80714 R10 2.63578 -0.00016 0.00042 -0.00069 -0.00027 2.63551 R11 2.05690 0.00000 0.00007 -0.00004 0.00002 2.05692 R12 2.05808 -0.00004 0.00013 -0.00022 -0.00009 2.05800 R13 2.75603 0.00053 -0.00026 0.00153 0.00127 2.75731 R14 3.15928 -0.00018 0.00280 0.00028 0.00307 3.16235 R15 2.70865 -0.00038 0.00031 -0.00064 -0.00035 2.70830 R16 3.46437 0.00016 -0.00099 -0.00024 -0.00122 3.46315 R17 2.09970 -0.00013 -0.00101 -0.00048 -0.00149 2.09821 R18 2.09971 0.00005 0.00129 0.00015 0.00144 2.10115 R19 2.08754 -0.00008 0.00041 -0.00022 0.00019 2.08773 R20 2.09259 -0.00029 0.00002 -0.00069 -0.00067 2.09192 A1 2.09295 -0.00007 -0.00007 -0.00008 -0.00015 2.09280 A2 2.09522 0.00002 -0.00012 -0.00006 -0.00018 2.09504 A3 2.09500 0.00005 0.00020 0.00014 0.00033 2.09533 A4 2.10328 0.00009 0.00048 0.00037 0.00084 2.10412 A5 2.08724 -0.00002 -0.00048 0.00004 -0.00043 2.08681 A6 2.09266 -0.00008 0.00000 -0.00041 -0.00041 2.09225 A7 2.08635 -0.00009 -0.00088 -0.00044 -0.00131 2.08503 A8 2.06342 -0.00020 -0.00120 -0.00117 -0.00235 2.06106 A9 2.13333 0.00029 0.00208 0.00161 0.00367 2.13700 A10 2.08754 0.00011 0.00043 0.00037 0.00080 2.08833 A11 2.09700 -0.00010 -0.00086 -0.00014 -0.00100 2.09600 A12 2.09852 -0.00001 0.00043 -0.00024 0.00020 2.09872 A13 2.10067 0.00004 0.00020 0.00003 0.00023 2.10090 A14 2.09144 -0.00005 -0.00006 -0.00010 -0.00016 2.09128 A15 2.09107 0.00001 -0.00015 0.00007 -0.00007 2.09099 A16 2.09552 -0.00008 -0.00015 -0.00024 -0.00040 2.09512 A17 2.09359 0.00006 0.00021 0.00023 0.00045 2.09404 A18 2.09406 0.00002 -0.00006 0.00001 -0.00005 2.09401 A19 2.15795 0.00008 -0.00209 -0.00193 -0.00409 2.15385 A20 1.96857 -0.00008 -0.00529 -0.00175 -0.00702 1.96155 A21 1.87170 0.00020 0.00097 0.00156 0.00254 1.87423 A22 1.70080 -0.00006 0.00008 -0.00121 -0.00119 1.69961 A23 2.03326 -0.00018 -0.00021 -0.00010 -0.00036 2.03290 A24 1.94879 0.00021 0.00228 -0.00009 0.00219 1.95098 A25 1.93638 -0.00026 0.00008 -0.00130 -0.00119 1.93519 A26 1.81909 -0.00001 -0.00069 0.00078 0.00012 1.81920 A27 1.80848 0.00028 -0.00214 0.00082 -0.00132 1.80716 A28 1.90822 0.00000 0.00039 0.00006 0.00044 1.90867 A29 1.90397 -0.00021 -0.00065 -0.00041 -0.00107 1.90290 A30 1.96197 0.00002 0.00090 0.00011 0.00101 1.96298 A31 1.93896 0.00008 -0.00054 -0.00016 -0.00070 1.93826 A32 1.91195 0.00008 -0.00036 0.00049 0.00013 1.91208 A33 1.88743 0.00017 0.00246 0.00108 0.00354 1.89097 A34 1.85781 -0.00012 -0.00173 -0.00106 -0.00279 1.85502 D1 0.00967 0.00000 0.00011 0.00023 0.00035 0.01002 D2 -3.12988 0.00001 0.00018 -0.00001 0.00017 -3.12970 D3 -3.13875 0.00000 0.00018 0.00011 0.00029 -3.13846 D4 0.00489 0.00001 0.00025 -0.00014 0.00011 0.00500 D5 -0.00159 0.00001 -0.00006 0.00048 0.00042 -0.00117 D6 3.13394 0.00001 -0.00010 0.00007 -0.00003 3.13391 D7 -3.13635 0.00001 -0.00013 0.00061 0.00048 -3.13587 D8 -0.00083 0.00001 -0.00017 0.00020 0.00003 -0.00079 D9 -0.00868 -0.00001 -0.00013 -0.00131 -0.00145 -0.01013 D10 3.11901 -0.00002 0.00007 -0.00128 -0.00122 3.11779 D11 3.13086 -0.00002 -0.00020 -0.00107 -0.00127 3.12959 D12 -0.02464 -0.00003 0.00000 -0.00104 -0.00104 -0.02568 D13 -0.00032 0.00001 0.00009 0.00168 0.00178 0.00145 D14 -3.12529 0.00004 -0.00002 0.00242 0.00241 -3.12288 D15 -3.12743 0.00003 -0.00008 0.00167 0.00159 -3.12584 D16 0.03079 0.00005 -0.00020 0.00241 0.00223 0.03301 D17 2.70571 0.00001 0.00420 0.00604 0.01026 2.71598 D18 0.61892 0.00000 0.00346 0.00515 0.00862 0.62754 D19 -1.51451 0.00004 0.00130 0.00606 0.00736 -1.50715 D20 -0.45018 -0.00001 0.00437 0.00606 0.01046 -0.43973 D21 -2.53698 -0.00002 0.00363 0.00516 0.00881 -2.52817 D22 1.61278 0.00003 0.00147 0.00607 0.00755 1.62033 D23 0.00835 -0.00001 -0.00004 -0.00098 -0.00103 0.00732 D24 -3.12813 -0.00001 -0.00013 -0.00051 -0.00064 -3.12877 D25 3.13331 -0.00003 0.00006 -0.00173 -0.00168 3.13163 D26 -0.00317 -0.00004 -0.00003 -0.00125 -0.00129 -0.00446 D27 0.74746 -0.00002 -0.00047 -0.00338 -0.00386 0.74360 D28 2.87179 -0.00005 -0.00079 -0.00297 -0.00377 2.86802 D29 -1.33159 -0.00014 -0.00276 -0.00435 -0.00712 -1.33871 D30 -2.37740 0.00001 -0.00059 -0.00264 -0.00323 -2.38063 D31 -0.25307 -0.00002 -0.00091 -0.00223 -0.00313 -0.25621 D32 1.82673 -0.00011 -0.00288 -0.00361 -0.00649 1.82025 D33 -0.00743 0.00000 0.00003 -0.00010 -0.00007 -0.00750 D34 3.14024 0.00000 0.00007 0.00031 0.00037 3.14061 D35 3.12905 0.00000 0.00011 -0.00057 -0.00047 3.12859 D36 -0.00647 0.00000 0.00015 -0.00017 -0.00002 -0.00649 D37 -1.25605 0.00013 0.00692 0.01078 0.01769 -1.23835 D38 0.70363 0.00030 0.00639 0.01138 0.01777 0.72140 D39 -0.05074 -0.00027 -0.00767 -0.01376 -0.02141 -0.07215 D40 2.10459 -0.00013 -0.00540 -0.01335 -0.01873 2.08586 D41 -2.18224 -0.00003 -0.00607 -0.01267 -0.01871 -2.20095 D42 1.02699 -0.00015 -0.00785 -0.00471 -0.01257 1.01443 D43 -1.12737 -0.00009 -0.00831 -0.00490 -0.01321 -1.14058 D44 3.13782 -0.00008 -0.00742 -0.00450 -0.01192 3.12590 D45 -1.01014 -0.00010 -0.00241 -0.00277 -0.00518 -1.01533 D46 3.11868 -0.00004 -0.00287 -0.00297 -0.00583 3.11285 D47 1.10069 -0.00003 -0.00198 -0.00256 -0.00454 1.09614 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.032743 0.001800 NO RMS Displacement 0.006230 0.001200 NO Predicted change in Energy=-1.477660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195528 1.181426 2.210119 2 6 0 0.844211 1.522897 2.267189 3 6 0 -0.123759 0.711384 1.653614 4 6 0 0.280026 -0.448534 0.966345 5 6 0 1.644085 -0.780486 0.904294 6 6 0 2.595470 0.027515 1.526430 7 1 0 2.938340 1.814993 2.691163 8 1 0 0.540169 2.428414 2.791459 9 1 0 1.960547 -1.670426 0.363333 10 1 0 3.650824 -0.236311 1.475047 11 8 0 -1.185958 0.587946 -1.523790 12 8 0 -2.449790 0.638628 0.754278 13 16 0 -1.935255 -0.232913 -0.578418 14 6 0 -1.564328 1.114373 1.775848 15 1 0 -1.687055 2.217624 1.751415 16 1 0 -2.009448 0.714688 2.713074 17 6 0 -0.729773 -1.304217 0.291994 18 1 0 -0.274078 -2.008281 -0.427156 19 1 0 -1.280401 -1.923350 1.026105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394962 0.000000 3 C 2.430993 1.404276 0.000000 4 C 2.805868 2.428383 1.407406 0.000000 5 C 2.420406 2.793359 2.431548 1.405240 0.000000 6 C 1.399604 2.419049 2.806787 2.429321 1.394652 7 H 1.088384 2.156491 3.416271 3.894251 3.406539 8 H 2.152475 1.089615 2.164181 3.416950 3.882919 9 H 3.405715 3.881776 3.417920 2.163515 1.088477 10 H 2.160601 3.405787 3.895830 3.415567 2.156128 11 O 5.072351 4.400823 3.352522 3.069882 3.972071 12 O 4.898274 3.731122 2.494899 2.945979 4.335459 13 S 5.180701 4.348078 3.025754 2.709291 3.912793 14 C 3.785446 2.491860 1.500860 2.549435 3.826749 15 H 4.044573 2.675065 2.173067 3.405018 4.561006 16 H 4.260590 2.999230 2.162935 3.105775 4.342295 17 C 4.291271 3.790962 2.506773 1.485475 2.506872 18 H 4.819585 4.580314 3.427649 2.163720 2.638103 19 H 4.808701 4.234487 2.945066 2.147926 3.142227 6 7 8 9 10 6 C 0.000000 7 H 2.160842 0.000000 8 H 3.404243 2.477411 0.000000 9 H 2.153817 4.303838 4.971293 0.000000 10 H 1.089045 2.488859 4.302310 2.479845 0.000000 11 O 4.890514 6.023397 4.998821 4.308362 5.750382 12 O 5.140460 5.845281 4.036495 4.993561 6.205041 13 S 5.002567 6.215787 4.956456 4.258006 5.951556 14 C 4.306668 4.647869 2.680872 4.709040 5.395613 15 H 4.815310 4.737037 2.467114 5.508967 5.881423 16 H 4.804747 5.068703 3.073036 5.193353 5.871609 17 C 3.788744 5.379641 4.668256 2.716067 4.661510 18 H 4.024335 5.887356 5.541366 2.394278 4.707771 19 H 4.367903 5.877534 5.036745 3.317677 5.231122 11 12 13 14 15 11 O 0.000000 12 O 2.605655 0.000000 13 S 1.459104 1.673443 0.000000 14 C 3.362722 1.433172 2.737761 0.000000 15 H 3.692413 2.017244 3.390407 1.110325 0.000000 16 H 4.318011 2.009121 3.425985 1.111878 1.813159 17 C 2.661852 2.635681 1.832620 2.957682 3.930606 18 H 2.962183 3.624313 2.436046 4.033477 4.959935 19 H 3.580153 2.829328 2.420931 3.141734 4.223637 16 17 18 19 16 H 0.000000 17 C 3.402231 0.000000 18 H 4.504122 1.104781 0.000000 19 H 3.215061 1.106994 1.769708 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 -2.968392 0.462785 0.420684 2 6 0 -1.868246 1.304325 0.255138 3 6 0 -0.638380 0.792534 -0.189262 4 6 0 -0.517359 -0.583929 -0.456652 5 6 0 -1.627152 -1.427139 -0.277619 6 6 0 -2.846496 -0.905795 0.154184 7 1 0 -3.918420 0.868977 0.762790 8 1 0 -1.966361 2.367028 0.474903 9 1 0 -1.533349 -2.493987 -0.472089 10 1 0 -3.702673 -1.565004 0.289918 11 8 0 1.852954 -0.693755 1.491098 12 8 0 1.820416 1.201571 -0.296671 13 16 0 2.129715 -0.397048 0.089544 14 6 0 0.499843 1.752459 -0.377867 15 1 0 0.491923 2.556515 0.387805 16 1 0 0.469816 2.208453 -1.391495 17 6 0 0.783512 -1.144101 -0.904511 18 1 0 0.823320 -2.244384 -0.813232 19 1 0 0.969369 -0.914189 -1.971298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949736 0.7790312 0.6518009 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 344.2019388267 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002543 0.000320 0.000930 Ang= 0.31 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) = -0.773187798582E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 -0.000006329 0.000094863 0.000067833 2 6 -0.000015837 -0.000064817 0.000096171 3 6 0.000398594 -0.000189128 -0.000063058 4 6 -0.000072304 0.000336787 0.000148628 5 6 0.000022235 -0.000050727 -0.000014142 6 6 0.000107663 -0.000050051 -0.000063182 7 1 0.000011187 0.000002677 -0.000014672 8 1 -0.000031231 0.000030207 -0.000025496 9 1 -0.000009865 -0.000041602 0.000012627 10 1 -0.000011353 -0.000007721 0.000026316 11 8 0.000125368 -0.000065396 -0.000111811 12 8 0.000269954 -0.000861598 0.000067992 13 16 -0.000301918 0.000717466 0.000163108 14 6 -0.000766930 -0.000094854 -0.000273271 15 1 0.000120260 0.000227995 0.000041495 16 1 0.000259890 0.000187782 -0.000043192 17 6 -0.000095588 -0.000323900 0.000019150 18 1 -0.000002547 0.000079175 0.000077706 19 1 -0.000001249 0.000072842 -0.000112201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861598 RMS 0.000224312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433700 RMS 0.000099734 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 3 4 5 6 7 8 9 10 DE= -2.07D-05 DEPred=-1.48D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 1.4270D+00 1.6818D-01 Trust test= 1.40D+00 RLast= 5.61D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00302 0.01131 0.01407 0.01474 0.01654 Eigenvalues --- 0.02085 0.02089 0.02116 0.02118 0.02119 Eigenvalues --- 0.02134 0.04460 0.05770 0.06564 0.07037 Eigenvalues --- 0.08137 0.09477 0.10648 0.11658 0.11860 Eigenvalues --- 0.14777 0.15999 0.16008 0.16012 0.16035 Eigenvalues --- 0.19831 0.20975 0.22001 0.22436 0.22802 Eigenvalues --- 0.23468 0.24660 0.28022 0.31650 0.32617 Eigenvalues --- 0.32890 0.33149 0.33881 0.34743 0.34927 Eigenvalues --- 0.34998 0.35047 0.35151 0.38598 0.41280 Eigenvalues --- 0.41802 0.44421 0.45647 0.46149 0.49874 Eigenvalues --- 0.55762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.18694333D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61646 -0.44354 -0.26783 0.09491 Iteration 1 RMS(Cart)= 0.00831677 RMS(Int)= 0.00007433 Iteration 2 RMS(Cart)= 0.00007504 RMS(Int)= 0.00002980 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63610 0.00004 -0.00016 0.00019 0.00004 2.63613 R2 2.64487 0.00012 -0.00002 0.00023 0.00022 2.64509 R3 2.05675 0.00000 -0.00001 0.00006 0.00005 2.05680 R4 2.65370 0.00001 0.00067 0.00013 0.00079 2.65449 R5 2.05907 0.00002 0.00008 0.00009 0.00017 2.05924 R6 2.65961 -0.00025 -0.00020 -0.00019 -0.00039 2.65922 R7 2.83621 0.00024 0.00027 0.00031 0.00057 2.83679 R8 2.65552 0.00008 -0.00043 0.00028 -0.00015 2.65537 R9 2.80714 0.00018 0.00068 0.00065 0.00135 2.80849 R10 2.63551 0.00007 -0.00003 0.00028 0.00026 2.63577 R11 2.05692 0.00002 0.00009 0.00005 0.00014 2.05706 R12 2.05800 -0.00001 -0.00004 0.00001 -0.00003 2.05797 R13 2.75731 0.00010 0.00073 0.00006 0.00079 2.75809 R14 3.16235 -0.00043 0.00056 0.00133 0.00187 3.16421 R15 2.70830 -0.00012 -0.00059 -0.00023 -0.00085 2.70745 R16 3.46315 0.00011 -0.00005 -0.00063 -0.00065 3.46250 R17 2.09821 0.00021 -0.00086 0.00020 -0.00066 2.09755 R18 2.10115 -0.00021 0.00085 -0.00015 0.00070 2.10185 R19 2.08773 -0.00010 -0.00004 -0.00002 -0.00005 2.08768 R20 2.09192 -0.00011 -0.00091 0.00015 -0.00076 2.09116 A1 2.09280 -0.00003 -0.00015 -0.00009 -0.00024 2.09256 A2 2.09504 0.00003 -0.00010 0.00011 0.00000 2.09504 A3 2.09533 0.00001 0.00025 -0.00001 0.00024 2.09556 A4 2.10412 -0.00001 0.00066 0.00013 0.00078 2.10490 A5 2.08681 0.00004 -0.00034 0.00006 -0.00027 2.08655 A6 2.09225 -0.00003 -0.00033 -0.00020 -0.00051 2.09173 A7 2.08503 0.00008 -0.00105 0.00004 -0.00100 2.08403 A8 2.06106 0.00006 -0.00146 -0.00087 -0.00228 2.05878 A9 2.13700 -0.00014 0.00251 0.00082 0.00328 2.14028 A10 2.08833 0.00002 0.00061 -0.00007 0.00054 2.08887 A11 2.09600 0.00000 -0.00085 0.00070 -0.00018 2.09582 A12 2.09872 -0.00002 0.00023 -0.00062 -0.00036 2.09836 A13 2.10090 -0.00001 0.00022 0.00013 0.00034 2.10123 A14 2.09128 -0.00001 -0.00018 -0.00010 -0.00028 2.09100 A15 2.09099 0.00002 -0.00003 -0.00002 -0.00005 2.09094 A16 2.09512 -0.00004 -0.00029 -0.00014 -0.00042 2.09470 A17 2.09404 0.00001 0.00034 0.00002 0.00036 2.09440 A18 2.09401 0.00002 -0.00006 0.00012 0.00006 2.09407 A19 2.15385 0.00016 -0.00194 -0.00168 -0.00380 2.15005 A20 1.96155 0.00017 -0.00390 -0.00062 -0.00451 1.95705 A21 1.87423 0.00000 0.00161 0.00090 0.00253 1.87676 A22 1.69961 -0.00016 -0.00100 -0.00150 -0.00261 1.69700 A23 2.03290 0.00000 -0.00102 0.00098 -0.00017 2.03273 A24 1.95098 -0.00006 0.00228 -0.00140 0.00089 1.95188 A25 1.93519 -0.00022 -0.00149 -0.00058 -0.00203 1.93316 A26 1.81920 0.00012 0.00009 0.00145 0.00161 1.82081 A27 1.80716 0.00019 -0.00006 -0.00009 -0.00014 1.80703 A28 1.90867 0.00001 0.00015 -0.00021 -0.00006 1.90860 A29 1.90290 0.00003 -0.00112 0.00092 -0.00022 1.90268 A30 1.96298 -0.00005 0.00094 -0.00033 0.00062 1.96360 A31 1.93826 0.00005 -0.00026 -0.00009 -0.00036 1.93790 A32 1.91208 0.00003 0.00003 0.00045 0.00048 1.91256 A33 1.89097 -0.00007 0.00261 -0.00072 0.00189 1.89286 A34 1.85502 0.00001 -0.00209 -0.00027 -0.00236 1.85266 D1 0.01002 -0.00002 0.00014 -0.00034 -0.00020 0.00982 D2 -3.12970 0.00000 0.00038 -0.00001 0.00037 -3.12933 D3 -3.13846 -0.00001 0.00000 0.00000 0.00000 -3.13846 D4 0.00500 0.00000 0.00024 0.00033 0.00057 0.00557 D5 -0.00117 0.00001 0.00053 0.00044 0.00097 -0.00019 D6 3.13391 0.00003 0.00033 0.00087 0.00120 3.13511 D7 -3.13587 0.00001 0.00067 0.00010 0.00077 -3.13509 D8 -0.00079 0.00002 0.00047 0.00053 0.00100 0.00021 D9 -0.01013 0.00000 -0.00118 -0.00032 -0.00151 -0.01164 D10 3.11779 -0.00004 -0.00123 -0.00027 -0.00150 3.11629 D11 3.12959 -0.00001 -0.00143 -0.00065 -0.00208 3.12751 D12 -0.02568 -0.00005 -0.00147 -0.00060 -0.00207 -0.02774 D13 0.00145 0.00002 0.00156 0.00087 0.00244 0.00390 D14 -3.12288 0.00001 0.00210 0.00054 0.00265 -3.12023 D15 -3.12584 0.00006 0.00165 0.00083 0.00248 -3.12337 D16 0.03301 0.00005 0.00218 0.00050 0.00268 0.03569 D17 2.71598 0.00006 0.00623 0.01082 0.01708 2.73306 D18 0.62754 -0.00005 0.00504 0.00927 0.01433 0.64187 D19 -1.50715 0.00014 0.00429 0.01094 0.01523 -1.49192 D20 -0.43973 0.00002 0.00615 0.01087 0.01705 -0.42267 D21 -2.52817 -0.00009 0.00496 0.00931 0.01431 -2.51386 D22 1.62033 0.00010 0.00421 0.01099 0.01521 1.63553 D23 0.00732 -0.00002 -0.00092 -0.00078 -0.00170 0.00562 D24 -3.12877 -0.00003 -0.00103 -0.00095 -0.00198 -3.13074 D25 3.13163 -0.00001 -0.00146 -0.00043 -0.00190 3.12972 D26 -0.00446 -0.00002 -0.00157 -0.00060 -0.00218 -0.00664 D27 0.74360 -0.00002 -0.00277 -0.00432 -0.00710 0.73650 D28 2.86802 0.00000 -0.00290 -0.00334 -0.00623 2.86179 D29 -1.33871 0.00002 -0.00511 -0.00396 -0.00907 -1.34778 D30 -2.38063 -0.00002 -0.00223 -0.00466 -0.00690 -2.38753 D31 -0.25621 0.00000 -0.00236 -0.00368 -0.00604 -0.26224 D32 1.82025 0.00001 -0.00458 -0.00430 -0.00888 1.81137 D33 -0.00750 0.00001 -0.00014 0.00012 -0.00001 -0.00751 D34 3.14061 -0.00001 0.00006 -0.00031 -0.00024 3.14037 D35 3.12859 0.00001 -0.00002 0.00029 0.00026 3.12885 D36 -0.00649 0.00000 0.00018 -0.00014 0.00003 -0.00645 D37 -1.23835 0.00023 0.01238 0.01216 0.02455 -1.21380 D38 0.72140 0.00020 0.01248 0.01224 0.02472 0.74612 D39 -0.07215 -0.00020 -0.01433 -0.01754 -0.03183 -0.10397 D40 2.08586 -0.00019 -0.01197 -0.01760 -0.02956 2.05630 D41 -2.20095 -0.00006 -0.01178 -0.01732 -0.02907 -2.23001 D42 1.01443 0.00004 -0.00805 -0.00199 -0.01004 1.00439 D43 -1.14058 0.00007 -0.00850 -0.00246 -0.01097 -1.15155 D44 3.12590 0.00008 -0.00747 -0.00198 -0.00947 3.11643 D45 -1.01533 -0.00008 -0.00387 -0.00096 -0.00480 -1.02013 D46 3.11285 -0.00005 -0.00432 -0.00144 -0.00574 3.10711 D47 1.09614 -0.00004 -0.00329 -0.00096 -0.00423 1.09191 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.033385 0.001800 NO RMS Displacement 0.008327 0.001200 NO Predicted change in Energy=-1.204413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.194880 1.180981 2.210026 2 6 0 0.843425 1.522452 2.264259 3 6 0 -0.124562 0.710121 1.650839 4 6 0 0.280830 -0.449869 0.965063 5 6 0 1.644728 -0.782794 0.906597 6 6 0 2.595709 0.025502 1.529276 7 1 0 2.936884 1.815550 2.691056 8 1 0 0.538770 2.429362 2.785943 9 1 0 1.961501 -1.674173 0.368040 10 1 0 3.650898 -0.239458 1.480706 11 8 0 -1.192083 0.605613 -1.509874 12 8 0 -2.455352 0.623317 0.765877 13 16 0 -1.936856 -0.233277 -0.576184 14 6 0 -1.564570 1.115914 1.774119 15 1 0 -1.687658 2.218335 1.734511 16 1 0 -2.003396 0.729769 2.720386 17 6 0 -0.727905 -1.305517 0.287514 18 1 0 -0.271677 -2.005785 -0.434952 19 1 0 -1.274207 -1.930675 1.019141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394982 0.000000 3 C 2.431915 1.404694 0.000000 4 C 2.805921 2.427854 1.407199 0.000000 5 C 2.420332 2.792757 2.431682 1.405160 0.000000 6 C 1.399720 2.419000 2.807731 2.429604 1.394789 7 H 1.088411 2.156532 3.417086 3.894329 3.406663 8 H 2.152402 1.089704 2.164315 3.416447 3.882400 9 H 3.405772 3.881256 3.417907 2.163333 1.088552 10 H 2.160912 3.405904 3.896760 3.415775 2.156277 11 O 5.063618 4.384971 3.337759 3.067381 3.976746 12 O 4.901144 3.733032 2.494650 2.945861 4.336774 13 S 5.180186 4.345188 3.022257 2.709333 3.915144 14 C 3.785197 2.490774 1.501163 2.551813 3.828483 15 H 4.046767 2.677922 2.173702 3.403867 4.560374 16 H 4.253185 2.990115 2.162021 3.112940 4.345859 17 C 4.292016 3.791308 2.507086 1.486188 2.507168 18 H 4.820300 4.580137 3.427582 2.164759 2.639710 19 H 4.809904 4.237779 2.948649 2.147988 3.138548 6 7 8 9 10 6 C 0.000000 7 H 2.161112 0.000000 8 H 3.404226 2.477241 0.000000 9 H 2.153969 4.304177 4.970857 0.000000 10 H 1.089030 2.489542 4.302509 2.480019 0.000000 11 O 4.890841 6.013330 4.977546 4.320772 5.754319 12 O 5.143285 5.848414 4.038222 4.994529 6.208192 13 S 5.004405 6.214973 4.951996 4.262033 5.954311 14 C 4.307768 4.646865 2.678241 4.711137 5.396687 15 H 4.816417 4.739579 2.471239 5.507741 5.882630 16 H 4.802760 5.058276 3.058680 5.199315 5.869178 17 C 3.789459 5.380405 4.668612 2.715750 4.661985 18 H 4.025695 5.888072 5.540895 2.396215 4.709167 19 H 4.366133 5.879013 5.041666 3.310518 5.227802 11 12 13 14 15 11 O 0.000000 12 O 2.602922 0.000000 13 S 1.459520 1.674430 0.000000 14 C 3.344213 1.432723 2.735476 0.000000 15 H 3.656843 2.017842 3.378136 1.109978 0.000000 16 H 4.309147 2.008906 3.435004 1.112249 1.813138 17 C 2.664298 2.633117 1.832276 2.961981 3.928417 18 H 2.970186 3.622514 2.436094 4.036901 4.955276 19 H 3.582655 2.825265 2.421843 3.152143 4.230482 16 17 18 19 16 H 0.000000 17 C 3.418791 0.000000 18 H 4.520870 1.104752 0.000000 19 H 3.240974 1.106592 1.767794 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 -2.967056 0.469675 0.418014 2 6 0 -1.863285 1.306478 0.252411 3 6 0 -0.634227 0.789847 -0.189938 4 6 0 -0.518340 -0.587633 -0.453241 5 6 0 -1.631770 -1.426158 -0.275410 6 6 0 -2.850190 -0.899824 0.153379 7 1 0 -3.915815 0.880265 0.758467 8 1 0 -1.957441 2.369859 0.471066 9 1 0 -1.541600 -2.493599 -0.468760 10 1 0 -3.709136 -1.555648 0.287899 11 8 0 1.846495 -0.671586 1.498511 12 8 0 1.824291 1.193290 -0.317239 13 16 0 2.128961 -0.401443 0.092298 14 6 0 0.505099 1.748787 -0.379310 15 1 0 0.506262 2.546151 0.392869 16 1 0 0.465596 2.213537 -1.389035 17 6 0 0.782220 -1.154630 -0.895747 18 1 0 0.820091 -2.254198 -0.795794 19 1 0 0.967663 -0.936157 -1.964591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9971965 0.7789199 0.6523472 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 344.2393716756 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002964 0.000156 0.000845 Ang= 0.35 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) = -0.773384287459E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 -0.000094096 -0.000004867 -0.000006254 2 6 -0.000103739 -0.000106052 0.000048254 3 6 0.000801303 0.000220073 0.000202171 4 6 -0.000545588 0.000105368 -0.000062065 5 6 0.000181220 -0.000037679 0.000014322 6 6 -0.000072940 -0.000070087 -0.000055966 7 1 -0.000001331 -0.000022390 -0.000032861 8 1 -0.000014661 -0.000018607 -0.000007234 9 1 -0.000003022 0.000008704 0.000015801 10 1 -0.000032054 0.000018206 0.000020723 11 8 0.000078424 -0.000364175 -0.000056040 12 8 0.000083502 -0.000983773 0.000005074 13 16 -0.000302301 0.000890685 0.000278772 14 6 -0.000613083 -0.000427508 -0.000139455 15 1 0.000237841 0.000382368 0.000034701 16 1 0.000152088 0.000225748 -0.000214630 17 6 0.000379548 -0.000094029 -0.000119493 18 1 0.000102900 0.000174442 0.000031947 19 1 -0.000234011 0.000103574 0.000042233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983773 RMS 0.000277434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484139 RMS 0.000130887 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 3 4 5 6 7 8 9 10 11 DE= -1.96D-05 DEPred=-1.20D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 1.4270D+00 2.3761D-01 Trust test= 1.63D+00 RLast= 7.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.01161 0.01466 0.01556 0.01658 Eigenvalues --- 0.02084 0.02088 0.02110 0.02118 0.02119 Eigenvalues --- 0.02133 0.04471 0.05778 0.06666 0.07017 Eigenvalues --- 0.07332 0.09476 0.10655 0.11551 0.12125 Eigenvalues --- 0.14602 0.15999 0.16007 0.16011 0.16033 Eigenvalues --- 0.20415 0.21815 0.22006 0.22505 0.23000 Eigenvalues --- 0.24103 0.24659 0.28440 0.31561 0.32758 Eigenvalues --- 0.32811 0.33088 0.34075 0.34878 0.34917 Eigenvalues --- 0.34984 0.35013 0.36144 0.38544 0.41416 Eigenvalues --- 0.43582 0.44367 0.45739 0.46420 0.52905 Eigenvalues --- 0.61247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.44130832D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.44260 -1.29031 -0.37125 0.22653 -0.00757 Iteration 1 RMS(Cart)= 0.01949921 RMS(Int)= 0.00040625 Iteration 2 RMS(Cart)= 0.00043063 RMS(Int)= 0.00015696 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00015696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63613 -0.00007 -0.00018 -0.00020 -0.00036 2.63577 R2 2.64509 0.00001 0.00016 -0.00012 0.00009 2.64518 R3 2.05680 -0.00003 0.00001 -0.00002 -0.00001 2.05678 R4 2.65449 -0.00024 0.00076 0.00028 0.00101 2.65549 R5 2.05924 -0.00001 0.00019 0.00002 0.00021 2.05945 R6 2.65922 -0.00018 -0.00088 -0.00006 -0.00096 2.65826 R7 2.83679 0.00021 0.00078 0.00073 0.00143 2.83822 R8 2.65537 0.00008 -0.00037 -0.00001 -0.00040 2.65497 R9 2.80849 -0.00019 0.00180 -0.00001 0.00190 2.81039 R10 2.63577 -0.00012 0.00017 -0.00027 -0.00007 2.63570 R11 2.05706 -0.00002 0.00018 -0.00005 0.00013 2.05719 R12 2.05797 -0.00004 -0.00010 -0.00007 -0.00017 2.05780 R13 2.75809 -0.00013 0.00143 0.00007 0.00150 2.75959 R14 3.16421 -0.00048 0.00223 0.00093 0.00308 3.16730 R15 2.70745 0.00006 -0.00136 -0.00037 -0.00187 2.70558 R16 3.46250 -0.00003 -0.00081 -0.00063 -0.00130 3.46119 R17 2.09755 0.00035 -0.00081 0.00034 -0.00047 2.09708 R18 2.10185 -0.00032 0.00076 0.00004 0.00080 2.10265 R19 2.08768 -0.00009 -0.00019 -0.00004 -0.00022 2.08745 R20 2.09116 0.00008 -0.00117 0.00018 -0.00099 2.09016 A1 2.09256 0.00003 -0.00034 -0.00008 -0.00040 2.09215 A2 2.09504 0.00001 0.00002 0.00006 0.00008 2.09513 A3 2.09556 -0.00004 0.00032 0.00001 0.00032 2.09589 A4 2.10490 -0.00010 0.00107 0.00022 0.00122 2.10612 A5 2.08655 0.00007 -0.00027 -0.00016 -0.00040 2.08615 A6 2.09173 0.00003 -0.00080 -0.00006 -0.00082 2.09091 A7 2.08403 0.00018 -0.00131 -0.00023 -0.00146 2.08257 A8 2.05878 0.00018 -0.00321 -0.00164 -0.00456 2.05422 A9 2.14028 -0.00036 0.00452 0.00189 0.00604 2.14632 A10 2.08887 -0.00006 0.00074 -0.00012 0.00062 2.08949 A11 2.09582 0.00013 -0.00009 0.00150 0.00122 2.09704 A12 2.09836 -0.00007 -0.00065 -0.00137 -0.00183 2.09653 A13 2.10123 -0.00007 0.00044 0.00029 0.00068 2.10192 A14 2.09100 0.00004 -0.00040 -0.00014 -0.00052 2.09048 A15 2.09094 0.00003 -0.00004 -0.00015 -0.00016 2.09078 A16 2.09470 0.00002 -0.00061 -0.00009 -0.00067 2.09403 A17 2.09440 -0.00003 0.00050 0.00004 0.00053 2.09493 A18 2.09407 0.00001 0.00011 0.00005 0.00015 2.09422 A19 2.15005 0.00009 -0.00539 -0.00200 -0.00832 2.14173 A20 1.95705 0.00032 -0.00567 -0.00048 -0.00606 1.95098 A21 1.87676 -0.00020 0.00368 0.00080 0.00453 1.88129 A22 1.69700 -0.00018 -0.00395 -0.00187 -0.00635 1.69066 A23 2.03273 0.00014 -0.00017 0.00079 -0.00013 2.03260 A24 1.95188 -0.00025 0.00073 -0.00081 0.00003 1.95190 A25 1.93316 -0.00007 -0.00309 -0.00015 -0.00302 1.93014 A26 1.82081 0.00020 0.00259 0.00197 0.00488 1.82569 A27 1.80703 -0.00002 0.00033 -0.00174 -0.00126 1.80577 A28 1.90860 0.00003 -0.00016 -0.00005 -0.00025 1.90835 A29 1.90268 0.00019 -0.00022 0.00162 0.00131 1.90399 A30 1.96360 -0.00011 0.00070 -0.00054 0.00022 1.96382 A31 1.93790 -0.00001 -0.00044 -0.00068 -0.00114 1.93677 A32 1.91256 -0.00001 0.00085 0.00034 0.00125 1.91381 A33 1.89286 -0.00021 0.00234 -0.00072 0.00162 1.89448 A34 1.85266 0.00014 -0.00318 -0.00008 -0.00327 1.84939 D1 0.00982 -0.00002 -0.00027 -0.00007 -0.00033 0.00949 D2 -3.12933 -0.00002 0.00048 0.00020 0.00068 -3.12866 D3 -3.13846 -0.00001 -0.00001 -0.00032 -0.00032 -3.13878 D4 0.00557 -0.00001 0.00073 -0.00005 0.00069 0.00625 D5 -0.00019 0.00001 0.00147 0.00029 0.00176 0.00157 D6 3.13511 0.00002 0.00174 0.00033 0.00206 3.13717 D7 -3.13509 0.00000 0.00121 0.00053 0.00176 -3.13334 D8 0.00021 0.00001 0.00148 0.00058 0.00206 0.00226 D9 -0.01164 0.00001 -0.00233 -0.00033 -0.00269 -0.01432 D10 3.11629 -0.00004 -0.00234 0.00071 -0.00161 3.11468 D11 3.12751 0.00001 -0.00308 -0.00060 -0.00370 3.12381 D12 -0.02774 -0.00003 -0.00308 0.00044 -0.00262 -0.03036 D13 0.00390 0.00001 0.00373 0.00052 0.00427 0.00816 D14 -3.12023 -0.00002 0.00416 -0.00033 0.00388 -3.11635 D15 -3.12337 0.00005 0.00380 -0.00055 0.00322 -3.12015 D16 0.03569 0.00002 0.00423 -0.00139 0.00284 0.03853 D17 2.73306 0.00011 0.02468 0.01935 0.04412 2.77718 D18 0.64187 -0.00006 0.02074 0.01676 0.03763 0.67950 D19 -1.49192 0.00013 0.02263 0.01749 0.04008 -1.45184 D20 -0.42267 0.00007 0.02462 0.02040 0.04518 -0.37749 D21 -2.51386 -0.00010 0.02069 0.01781 0.03869 -2.47517 D22 1.63553 0.00009 0.02258 0.01855 0.04114 1.67667 D23 0.00562 -0.00002 -0.00258 -0.00031 -0.00289 0.00273 D24 -3.13074 -0.00002 -0.00286 -0.00083 -0.00369 -3.13443 D25 3.12972 0.00001 -0.00300 0.00057 -0.00248 3.12725 D26 -0.00664 0.00001 -0.00328 0.00005 -0.00327 -0.00991 D27 0.73650 -0.00002 -0.01063 -0.00719 -0.01791 0.71859 D28 2.86179 0.00003 -0.00924 -0.00598 -0.01526 2.84653 D29 -1.34778 0.00013 -0.01312 -0.00691 -0.02004 -1.36782 D30 -2.38753 -0.00005 -0.01022 -0.00806 -0.01832 -2.40585 D31 -0.26224 0.00000 -0.00883 -0.00685 -0.01567 -0.27791 D32 1.81137 0.00010 -0.01270 -0.00778 -0.02045 1.79092 D33 -0.00751 0.00001 -0.00004 -0.00010 -0.00015 -0.00766 D34 3.14037 0.00000 -0.00031 -0.00014 -0.00045 3.13992 D35 3.12885 0.00001 0.00025 0.00042 0.00065 3.12950 D36 -0.00645 0.00000 -0.00002 0.00038 0.00035 -0.00610 D37 -1.21380 0.00028 0.03549 0.01907 0.05458 -1.15922 D38 0.74612 0.00006 0.03594 0.01890 0.05475 0.80087 D39 -0.10397 -0.00014 -0.04631 -0.02939 -0.07556 -0.17954 D40 2.05630 -0.00023 -0.04349 -0.02841 -0.07184 1.98447 D41 -2.23001 -0.00012 -0.04255 -0.02839 -0.07075 -2.30076 D42 1.00439 0.00018 -0.01351 -0.00092 -0.01442 0.98997 D43 -1.15155 0.00020 -0.01479 -0.00153 -0.01637 -1.16792 D44 3.11643 0.00015 -0.01276 -0.00122 -0.01404 3.10239 D45 -1.02013 -0.00003 -0.00679 0.00014 -0.00652 -1.02664 D46 3.10711 -0.00001 -0.00807 -0.00047 -0.00846 3.09866 D47 1.09191 -0.00006 -0.00604 -0.00016 -0.00613 1.08578 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.083728 0.001800 NO RMS Displacement 0.019528 0.001200 NO Predicted change in Energy=-2.149379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193490 1.178476 2.212520 2 6 0 0.842165 1.520572 2.260741 3 6 0 -0.125379 0.708010 1.645709 4 6 0 0.282658 -0.451467 0.961679 5 6 0 1.646115 -0.786526 0.910628 6 6 0 2.595902 0.020928 1.536135 7 1 0 2.933982 1.813936 2.694687 8 1 0 0.536352 2.429460 2.778520 9 1 0 1.963593 -1.680004 0.375839 10 1 0 3.650651 -0.246405 1.493351 11 8 0 -1.214567 0.637150 -1.483279 12 8 0 -2.466813 0.586579 0.794346 13 16 0 -1.944361 -0.236773 -0.568855 14 6 0 -1.564226 1.120672 1.768996 15 1 0 -1.686301 2.220849 1.690204 16 1 0 -1.990144 0.770942 2.735601 17 6 0 -0.722385 -1.307411 0.276848 18 1 0 -0.263303 -1.996537 -0.454290 19 1 0 -1.258073 -1.947084 1.002962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394789 0.000000 3 C 2.433058 1.405227 0.000000 4 C 2.805815 2.426839 1.406691 0.000000 5 C 2.419872 2.791388 2.431497 1.404950 0.000000 6 C 1.399768 2.418591 2.808819 2.429867 1.394754 7 H 1.088403 2.156402 3.418058 3.894212 3.406446 8 H 2.152075 1.089814 2.164380 3.415408 3.881129 9 H 3.405460 3.879967 3.417453 2.162881 1.088620 10 H 2.161205 3.405685 3.897760 3.415861 2.156262 11 O 5.056364 4.362140 3.313898 3.066690 3.992636 12 O 4.907136 3.737913 2.494369 2.943660 4.337639 13 S 5.182739 4.342764 3.017549 2.710764 3.922067 14 C 3.784242 2.488463 1.501921 2.556240 3.831512 15 H 4.051189 2.684965 2.174198 3.398355 4.555989 16 H 4.235858 2.968066 2.160827 3.131567 4.356445 17 C 4.292877 3.792247 2.508409 1.487194 2.506549 18 H 4.819587 4.578593 3.426893 2.165706 2.640645 19 H 4.810971 4.244720 2.957303 2.147656 3.128854 6 7 8 9 10 6 C 0.000000 7 H 2.161346 0.000000 8 H 3.403866 2.476799 0.000000 9 H 2.153896 4.304222 4.969667 0.000000 10 H 1.088941 2.490347 4.302415 2.479961 0.000000 11 O 4.900639 6.004222 4.943786 4.350427 5.771598 12 O 5.147941 5.855449 4.043780 4.994101 6.213360 13 S 5.011126 6.217261 4.946479 4.271705 5.962965 14 C 4.309330 4.644501 2.672918 4.714889 5.398131 15 H 4.816706 4.745690 2.483573 5.501448 5.882954 16 H 4.799277 5.033540 3.022533 5.216095 5.864875 17 C 3.789633 5.381242 4.669795 2.713504 4.661444 18 H 4.025793 5.887138 5.538950 2.397577 4.709067 19 H 4.360100 5.880521 5.052396 3.292984 5.218081 11 12 13 14 15 11 O 0.000000 12 O 2.599664 0.000000 13 S 1.460312 1.676061 0.000000 14 C 3.306561 1.431734 2.729964 0.000000 15 H 3.577936 2.020544 3.348111 1.109729 0.000000 16 H 4.291663 2.007405 3.454998 1.112674 1.813121 17 C 2.668634 2.626410 1.831585 2.971664 3.921138 18 H 2.983291 3.617601 2.436360 4.043809 4.940660 19 H 3.586300 2.814964 2.422140 3.176738 4.245862 16 17 18 19 16 H 0.000000 17 C 3.460091 0.000000 18 H 4.562491 1.104633 0.000000 19 H 3.305394 1.106067 1.765105 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 -2.966610 0.482178 0.410613 2 6 0 -1.856248 1.310101 0.246066 3 6 0 -0.628099 0.784078 -0.189380 4 6 0 -0.520728 -0.595325 -0.443347 5 6 0 -1.641023 -1.424967 -0.268647 6 6 0 -2.858286 -0.889115 0.151437 7 1 0 -3.913628 0.900935 0.745906 8 1 0 -1.943650 2.374910 0.461094 9 1 0 -1.557200 -2.493627 -0.458471 10 1 0 -3.722424 -1.538533 0.283021 11 8 0 1.842740 -0.625578 1.510545 12 8 0 1.829137 1.175814 -0.363770 13 16 0 2.129370 -0.407954 0.095274 14 6 0 0.513869 1.741267 -0.377706 15 1 0 0.535279 2.519062 0.413543 16 1 0 0.453190 2.231458 -1.374739 17 6 0 0.778649 -1.176689 -0.873904 18 1 0 0.812159 -2.274093 -0.752269 19 1 0 0.962200 -0.983900 -1.947461 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0040403 0.7778504 0.6525930 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 344.2932591959 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006109 -0.000050 0.001325 Ang= 0.72 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) = -0.773739796666E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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 -0.000078976 -0.000052580 -0.000070067 2 6 -0.000304668 -0.000034295 0.000055288 3 6 0.001115386 0.000804038 0.000560681 4 6 -0.001313479 -0.000239778 -0.000418853 5 6 0.000483340 -0.000168885 0.000004320 6 6 -0.000151851 -0.000103852 -0.000032180 7 1 0.000004101 -0.000043805 -0.000026787 8 1 0.000001285 -0.000075350 0.000046784 9 1 0.000026103 0.000053113 -0.000011838 10 1 -0.000015101 0.000047220 0.000010320 11 8 -0.000023143 -0.000818797 0.000107838 12 8 -0.000251789 -0.000996667 -0.000044541 13 16 -0.000244775 0.000984528 0.000348913 14 6 -0.000221918 -0.000711098 0.000108724 15 1 0.000393012 0.000496889 -0.000029300 16 1 -0.000072847 0.000229355 -0.000430876 17 6 0.000994095 0.000249543 -0.000377332 18 1 0.000235598 0.000281428 -0.000093041 19 1 -0.000574373 0.000098992 0.000291947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313479 RMS 0.000428252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633043 RMS 0.000226202 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 4 5 6 7 8 9 10 11 12 DE= -3.56D-05 DEPred=-2.15D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.4270D+00 5.6352D-01 Trust test= 1.65D+00 RLast= 1.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.01145 0.01458 0.01648 0.01822 Eigenvalues --- 0.02084 0.02091 0.02113 0.02118 0.02126 Eigenvalues --- 0.02140 0.04490 0.05755 0.06075 0.06704 Eigenvalues --- 0.07519 0.09505 0.10520 0.11643 0.12655 Eigenvalues --- 0.14542 0.15999 0.16005 0.16010 0.16053 Eigenvalues --- 0.20501 0.21959 0.22013 0.22436 0.23156 Eigenvalues --- 0.24636 0.24704 0.28144 0.31389 0.32573 Eigenvalues --- 0.32809 0.33105 0.34185 0.34909 0.34917 Eigenvalues --- 0.34975 0.35020 0.36301 0.38451 0.41457 Eigenvalues --- 0.44331 0.44726 0.45840 0.46761 0.56504 Eigenvalues --- 0.69662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.91501045D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69960 0.16834 -0.95574 -0.08677 0.17457 Iteration 1 RMS(Cart)= 0.03355913 RMS(Int)= 0.00122485 Iteration 2 RMS(Cart)= 0.00127651 RMS(Int)= 0.00053210 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00053209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63577 -0.00002 -0.00031 -0.00020 -0.00044 2.63533 R2 2.64518 0.00003 0.00022 -0.00001 0.00039 2.64557 R3 2.05678 -0.00003 -0.00001 -0.00001 -0.00002 2.05677 R4 2.65549 -0.00038 0.00103 0.00024 0.00116 2.65666 R5 2.05945 -0.00004 0.00025 0.00002 0.00027 2.05972 R6 2.65826 0.00011 -0.00115 -0.00033 -0.00158 2.65668 R7 2.83822 0.00014 0.00164 0.00079 0.00214 2.84036 R8 2.65497 0.00035 -0.00034 0.00023 -0.00017 2.65480 R9 2.81039 -0.00058 0.00229 0.00046 0.00315 2.81354 R10 2.63570 -0.00015 0.00007 -0.00015 0.00003 2.63573 R11 2.05719 -0.00003 0.00019 0.00004 0.00023 2.05742 R12 2.05780 -0.00003 -0.00017 -0.00006 -0.00023 2.05757 R13 2.75959 -0.00057 0.00170 0.00039 0.00209 2.76167 R14 3.16730 -0.00042 0.00262 0.00273 0.00512 3.17241 R15 2.70558 0.00035 -0.00211 -0.00109 -0.00368 2.70191 R16 3.46119 -0.00026 -0.00106 -0.00133 -0.00195 3.45925 R17 2.09708 0.00045 -0.00045 0.00061 0.00016 2.09724 R18 2.10265 -0.00042 0.00064 -0.00011 0.00053 2.10318 R19 2.08745 -0.00002 -0.00035 -0.00010 -0.00045 2.08701 R20 2.09016 0.00041 -0.00131 0.00016 -0.00115 2.08902 A1 2.09215 0.00011 -0.00045 -0.00019 -0.00061 2.09154 A2 2.09513 -0.00002 0.00011 0.00009 0.00018 2.09531 A3 2.09589 -0.00010 0.00034 0.00010 0.00043 2.09632 A4 2.10612 -0.00021 0.00131 0.00045 0.00150 2.10763 A5 2.08615 0.00010 -0.00033 -0.00017 -0.00036 2.08578 A6 2.09091 0.00010 -0.00099 -0.00029 -0.00115 2.08976 A7 2.08257 0.00032 -0.00150 -0.00023 -0.00144 2.08113 A8 2.05422 0.00031 -0.00459 -0.00286 -0.00642 2.04780 A9 2.14632 -0.00063 0.00610 0.00312 0.00789 2.15421 A10 2.08949 -0.00018 0.00070 -0.00025 0.00043 2.08992 A11 2.09704 0.00028 0.00105 0.00253 0.00291 2.09995 A12 2.09653 -0.00009 -0.00174 -0.00225 -0.00332 2.09321 A13 2.10192 -0.00014 0.00069 0.00049 0.00102 2.10293 A14 2.09048 0.00011 -0.00058 -0.00024 -0.00073 2.08975 A15 2.09078 0.00004 -0.00011 -0.00025 -0.00028 2.09050 A16 2.09403 0.00010 -0.00075 -0.00027 -0.00094 2.09309 A17 2.09493 -0.00009 0.00058 0.00015 0.00069 2.09561 A18 2.09422 -0.00001 0.00018 0.00012 0.00026 2.09448 A19 2.14173 -0.00003 -0.00811 -0.00435 -0.01553 2.12620 A20 1.95098 0.00045 -0.00589 -0.00158 -0.00718 1.94380 A21 1.88129 -0.00052 0.00484 0.00163 0.00657 1.88786 A22 1.69066 -0.00013 -0.00663 -0.00335 -0.01169 1.67896 A23 2.03260 0.00034 -0.00015 0.00099 -0.00175 2.03085 A24 1.95190 -0.00052 -0.00010 -0.00194 -0.00164 1.95027 A25 1.93014 0.00020 -0.00380 -0.00074 -0.00379 1.92635 A26 1.82569 0.00029 0.00501 0.00387 0.00995 1.83564 A27 1.80577 -0.00036 -0.00021 -0.00185 -0.00151 1.80425 A28 1.90835 0.00006 -0.00039 -0.00016 -0.00073 1.90762 A29 1.90399 0.00039 0.00101 0.00328 0.00399 1.90798 A30 1.96382 -0.00014 0.00032 -0.00079 -0.00026 1.96355 A31 1.93677 -0.00010 -0.00087 -0.00127 -0.00221 1.93455 A32 1.91381 -0.00007 0.00139 0.00042 0.00198 1.91579 A33 1.89448 -0.00041 0.00171 -0.00152 0.00019 1.89466 A34 1.84939 0.00031 -0.00356 -0.00027 -0.00387 1.84552 D1 0.00949 -0.00002 -0.00047 -0.00029 -0.00072 0.00877 D2 -3.12866 -0.00004 0.00073 0.00026 0.00100 -3.12766 D3 -3.13878 0.00000 -0.00031 -0.00034 -0.00063 -3.13941 D4 0.00625 -0.00003 0.00089 0.00020 0.00109 0.00734 D5 0.00157 0.00000 0.00206 0.00033 0.00241 0.00398 D6 3.13717 0.00000 0.00252 0.00067 0.00317 3.14034 D7 -3.13334 -0.00002 0.00190 0.00039 0.00232 -3.13102 D8 0.00226 -0.00001 0.00236 0.00072 0.00308 0.00534 D9 -0.01432 0.00003 -0.00303 -0.00018 -0.00328 -0.01761 D10 3.11468 -0.00001 -0.00234 0.00202 -0.00028 3.11440 D11 3.12381 0.00005 -0.00423 -0.00072 -0.00500 3.11881 D12 -0.03036 0.00001 -0.00354 0.00147 -0.00200 -0.03236 D13 0.00816 -0.00001 0.00493 0.00059 0.00558 0.01374 D14 -3.11635 -0.00008 0.00482 -0.00115 0.00380 -3.11254 D15 -3.12015 0.00002 0.00430 -0.00168 0.00250 -3.11765 D16 0.03853 -0.00004 0.00419 -0.00342 0.00072 0.03925 D17 2.77718 0.00020 0.04349 0.03460 0.07834 2.85552 D18 0.67950 -0.00003 0.03693 0.03021 0.06758 0.74708 D19 -1.45184 0.00011 0.04021 0.03229 0.07231 -1.37953 D20 -0.37749 0.00017 0.04413 0.03686 0.08140 -0.29609 D21 -2.47517 -0.00006 0.03758 0.03246 0.07064 -2.40454 D22 1.67667 0.00008 0.04085 0.03454 0.07537 1.75204 D23 0.00273 -0.00001 -0.00340 -0.00055 -0.00396 -0.00123 D24 -3.13443 0.00001 -0.00421 -0.00125 -0.00545 -3.13988 D25 3.12725 0.00006 -0.00326 0.00124 -0.00213 3.12511 D26 -0.00991 0.00007 -0.00407 0.00054 -0.00362 -0.01353 D27 0.71859 -0.00005 -0.01821 -0.01290 -0.03135 0.68724 D28 2.84653 0.00005 -0.01552 -0.01058 -0.02618 2.82035 D29 -1.36782 0.00028 -0.02042 -0.01232 -0.03276 -1.40058 D30 -2.40585 -0.00011 -0.01834 -0.01467 -0.03317 -2.43902 D31 -0.27791 -0.00001 -0.01565 -0.01235 -0.02800 -0.30591 D32 1.79092 0.00022 -0.02056 -0.01409 -0.03457 1.75635 D33 -0.00766 0.00002 -0.00012 0.00008 -0.00007 -0.00773 D34 3.13992 0.00001 -0.00058 -0.00025 -0.00083 3.13910 D35 3.12950 0.00000 0.00069 0.00078 0.00142 3.13092 D36 -0.00610 0.00000 0.00023 0.00045 0.00066 -0.00545 D37 -1.15922 0.00033 0.05581 0.03158 0.08742 -1.07180 D38 0.80087 -0.00019 0.05624 0.03132 0.08712 0.88799 D39 -0.17954 -0.00003 -0.07624 -0.05072 -0.12647 -0.30601 D40 1.98447 -0.00025 -0.07260 -0.04957 -0.12198 1.86248 D41 -2.30076 -0.00021 -0.07120 -0.04901 -0.11958 -2.42034 D42 0.98997 0.00037 -0.01527 -0.00075 -0.01595 0.97402 D43 -1.16792 0.00034 -0.01724 -0.00219 -0.01957 -1.18749 D44 3.10239 0.00023 -0.01469 -0.00125 -0.01613 3.08626 D45 -1.02664 0.00009 -0.00753 0.00189 -0.00515 -1.03179 D46 3.09866 0.00005 -0.00951 0.00045 -0.00877 3.08988 D47 1.08578 -0.00005 -0.00696 0.00139 -0.00533 1.08045 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.151555 0.001800 NO RMS Displacement 0.033616 0.001200 NO Predicted change in Energy=-3.066694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.191672 1.173194 2.219796 2 6 0 0.840639 1.516689 2.258557 3 6 0 -0.125558 0.705362 1.638393 4 6 0 0.285900 -0.452550 0.955477 5 6 0 1.648764 -0.791188 0.915966 6 6 0 2.596540 0.013618 1.547937 7 1 0 2.929787 1.808648 2.705580 8 1 0 0.532829 2.427552 2.771963 9 1 0 1.967402 -1.687084 0.385688 10 1 0 3.650514 -0.257554 1.514298 11 8 0 -1.262044 0.680404 -1.442679 12 8 0 -2.481192 0.524683 0.844578 13 16 0 -1.961337 -0.245119 -0.553786 14 6 0 -1.562598 1.129270 1.758336 15 1 0 -1.682458 2.222576 1.610004 16 1 0 -1.967929 0.846759 2.755613 17 6 0 -0.712926 -1.309116 0.258811 18 1 0 -0.248933 -1.977564 -0.487901 19 1 0 -1.229715 -1.973211 0.975712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394554 0.000000 3 C 2.434431 1.405842 0.000000 4 C 2.805978 2.425624 1.405856 0.000000 5 C 2.419405 2.789608 2.431004 1.404861 0.000000 6 C 1.399975 2.418138 2.810073 2.430510 1.394769 7 H 1.088394 2.156295 3.419249 3.894357 3.406301 8 H 2.151758 1.089956 2.164346 3.414027 3.879475 9 H 3.405208 3.878324 3.416658 2.162449 1.088740 10 H 2.161709 3.405474 3.898888 3.416275 2.156333 11 O 5.058134 4.338179 3.284087 3.070972 4.025120 12 O 4.914006 3.744059 2.492348 2.936679 4.335107 13 S 5.191517 4.343306 3.013162 2.714954 3.935885 14 C 3.782780 2.485129 1.503053 2.561968 3.835439 15 H 4.059795 2.699059 2.174093 3.385135 4.545493 16 H 4.206655 2.929834 2.159283 3.163612 4.375802 17 C 4.294650 3.794433 2.511249 1.488859 2.505530 18 H 4.818242 4.576025 3.425557 2.166807 2.641890 19 H 4.811809 4.255756 2.972047 2.147069 3.112296 6 7 8 9 10 6 C 0.000000 7 H 2.161787 0.000000 8 H 3.403560 2.476460 0.000000 9 H 2.153840 4.304443 4.968153 0.000000 10 H 1.088819 2.491544 4.302496 2.479956 0.000000 11 O 4.927176 6.004368 4.902785 4.401960 5.810052 12 O 5.151628 5.864350 4.052166 4.989238 6.217575 13 S 5.025776 6.226116 4.942129 4.289157 5.980802 14 C 4.311308 4.641159 2.665294 4.719843 5.399942 15 H 4.815929 4.758617 2.509913 5.486882 5.882244 16 H 4.794474 4.991529 2.958542 5.246308 5.858948 17 C 3.789991 5.382982 4.672315 2.709818 4.660648 18 H 4.025687 5.885404 5.535604 2.399933 4.708813 19 H 4.349156 5.881867 5.069497 3.263673 5.200980 11 12 13 14 15 11 O 0.000000 12 O 2.596558 0.000000 13 S 1.461415 1.678769 0.000000 14 C 3.246276 1.429788 2.719163 0.000000 15 H 3.445855 2.026498 3.293825 1.109813 0.000000 16 H 4.260470 2.004801 3.484876 1.112955 1.812949 17 C 2.674843 2.613946 1.830556 2.986009 3.903661 18 H 3.000465 3.608286 2.436809 4.052619 4.908908 19 H 3.590449 2.796939 2.420936 3.216940 4.267544 16 17 18 19 16 H 0.000000 17 C 3.529427 0.000000 18 H 4.631645 1.104396 0.000000 19 H 3.415441 1.105459 1.761850 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 -2.968822 0.499900 0.396649 2 6 0 -1.848960 1.314991 0.234422 3 6 0 -0.621289 0.774598 -0.186518 4 6 0 -0.524811 -0.607680 -0.424076 5 6 0 -1.655146 -1.424556 -0.254690 6 6 0 -2.871727 -0.874530 0.148771 7 1 0 -3.914169 0.930753 0.721129 8 1 0 -1.927244 2.382231 0.441489 9 1 0 -1.579840 -2.495252 -0.437157 10 1 0 -3.743376 -1.514632 0.275357 11 8 0 1.848662 -0.551770 1.523838 12 8 0 1.830034 1.146897 -0.439909 13 16 0 2.132698 -0.414686 0.096860 14 6 0 0.525681 1.728404 -0.370585 15 1 0 0.581144 2.468744 0.454344 16 1 0 0.431224 2.265274 -1.340903 17 6 0 0.772926 -1.210922 -0.834784 18 1 0 0.800532 -2.303387 -0.675264 19 1 0 0.951875 -1.061017 -1.915314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0175077 0.7752152 0.6519755 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 344.3508595193 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009779 -0.000530 0.001518 Ang= 1.14 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) = -0.774147641910E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 -0.000066324 -0.000192963 -0.000208462 2 6 -0.000414285 0.000094560 0.000056306 3 6 0.001440677 0.001455815 0.000984406 4 6 -0.002214095 -0.000850189 -0.001030992 5 6 0.000859289 -0.000291563 0.000055634 6 6 -0.000368947 -0.000111332 0.000021229 7 1 0.000003726 -0.000083485 -0.000020150 8 1 0.000034581 -0.000158801 0.000133626 9 1 0.000060507 0.000137525 -0.000047777 10 1 -0.000005718 0.000093830 -0.000013127 11 8 -0.000155005 -0.001340960 0.000342639 12 8 -0.000962918 -0.000743199 -0.000074450 13 16 -0.000056891 0.000811430 0.000378647 14 6 0.000525352 -0.000639872 0.000571293 15 1 0.000516012 0.000458857 -0.000185386 16 1 -0.000507457 0.000129271 -0.000641903 17 6 0.001853560 0.000803054 -0.000699532 18 1 0.000418051 0.000415882 -0.000285058 19 1 -0.000960115 0.000012141 0.000663059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214095 RMS 0.000675139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216612 RMS 0.000380376 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 10 11 12 13 DE= -4.08D-05 DEPred=-3.07D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 1.4270D+00 9.5584D-01 Trust test= 1.33D+00 RLast= 3.19D-01 DXMaxT set to 9.56D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.01130 0.01450 0.01651 0.01988 Eigenvalues --- 0.02084 0.02096 0.02116 0.02118 0.02131 Eigenvalues --- 0.02215 0.04507 0.05711 0.05912 0.06705 Eigenvalues --- 0.07642 0.09550 0.10518 0.11675 0.13067 Eigenvalues --- 0.14470 0.15999 0.16005 0.16010 0.16058 Eigenvalues --- 0.20340 0.21945 0.21996 0.22389 0.23204 Eigenvalues --- 0.24672 0.25019 0.28007 0.31330 0.32576 Eigenvalues --- 0.32843 0.33198 0.34267 0.34908 0.34921 Eigenvalues --- 0.34987 0.35021 0.36769 0.38425 0.41473 Eigenvalues --- 0.44326 0.45169 0.45923 0.47439 0.57016 Eigenvalues --- 0.83824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.80930035D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30208 0.00000 -1.06299 1.00352 -0.24260 Iteration 1 RMS(Cart)= 0.02793820 RMS(Int)= 0.00077683 Iteration 2 RMS(Cart)= 0.00083829 RMS(Int)= 0.00031440 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00031440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63533 -0.00002 -0.00039 0.00009 -0.00026 2.63506 R2 2.64557 -0.00008 -0.00012 0.00019 0.00018 2.64575 R3 2.05677 -0.00006 -0.00006 0.00005 -0.00001 2.05676 R4 2.65666 -0.00047 0.00013 0.00058 0.00065 2.65730 R5 2.05972 -0.00008 0.00002 0.00009 0.00011 2.05983 R6 2.65668 0.00063 -0.00060 -0.00009 -0.00078 2.65590 R7 2.84036 0.00020 0.00049 0.00119 0.00145 2.84181 R8 2.65480 0.00061 -0.00027 0.00052 0.00021 2.65502 R9 2.81354 -0.00122 0.00063 0.00102 0.00190 2.81544 R10 2.63573 -0.00031 -0.00027 0.00016 -0.00005 2.63568 R11 2.05742 -0.00007 0.00001 0.00012 0.00012 2.05754 R12 2.05757 -0.00003 -0.00012 0.00000 -0.00013 2.05744 R13 2.76167 -0.00113 0.00079 0.00033 0.00113 2.76280 R14 3.17241 -0.00011 0.00180 0.00337 0.00508 3.17750 R15 2.70191 0.00088 -0.00111 -0.00105 -0.00244 2.69947 R16 3.45925 -0.00054 -0.00078 -0.00113 -0.00165 3.45759 R17 2.09724 0.00042 0.00004 0.00028 0.00032 2.09756 R18 2.10318 -0.00042 0.00022 -0.00005 0.00017 2.10335 R19 2.08701 0.00012 -0.00012 -0.00005 -0.00017 2.08684 R20 2.08902 0.00087 -0.00023 0.00015 -0.00008 2.08894 A1 2.09154 0.00024 -0.00016 -0.00025 -0.00040 2.09114 A2 2.09531 -0.00006 0.00003 0.00015 0.00018 2.09549 A3 2.09632 -0.00018 0.00013 0.00010 0.00022 2.09654 A4 2.10763 -0.00032 0.00043 0.00056 0.00082 2.10845 A5 2.08578 0.00013 -0.00013 -0.00015 -0.00020 2.08559 A6 2.08976 0.00020 -0.00030 -0.00041 -0.00063 2.08913 A7 2.08113 0.00040 -0.00043 -0.00028 -0.00051 2.08062 A8 2.04780 0.00048 -0.00215 -0.00277 -0.00425 2.04356 A9 2.15421 -0.00088 0.00260 0.00308 0.00479 2.15900 A10 2.08992 -0.00034 0.00010 -0.00033 -0.00024 2.08968 A11 2.09995 0.00052 0.00115 0.00283 0.00355 2.10350 A12 2.09321 -0.00018 -0.00124 -0.00246 -0.00327 2.08993 A13 2.10293 -0.00021 0.00031 0.00060 0.00082 2.10375 A14 2.08975 0.00018 -0.00020 -0.00033 -0.00048 2.08927 A15 2.09050 0.00003 -0.00011 -0.00028 -0.00033 2.09017 A16 2.09309 0.00023 -0.00027 -0.00030 -0.00051 2.09257 A17 2.09561 -0.00018 0.00020 0.00015 0.00032 2.09594 A18 2.09448 -0.00004 0.00006 0.00015 0.00019 2.09467 A19 2.12620 -0.00027 -0.00530 -0.00628 -0.01328 2.11292 A20 1.94380 0.00048 -0.00227 -0.00287 -0.00498 1.93883 A21 1.88786 -0.00096 0.00204 0.00167 0.00371 1.89156 A22 1.67896 0.00012 -0.00375 -0.00316 -0.00784 1.67112 A23 2.03085 0.00051 -0.00053 -0.00041 -0.00254 2.02831 A24 1.95027 -0.00077 -0.00063 -0.00177 -0.00213 1.94813 A25 1.92635 0.00067 -0.00080 -0.00039 -0.00075 1.92561 A26 1.83564 0.00036 0.00328 0.00419 0.00810 1.84374 A27 1.80425 -0.00088 -0.00105 -0.00143 -0.00211 1.80214 A28 1.90762 0.00010 -0.00014 0.00002 -0.00022 1.90740 A29 1.90798 0.00057 0.00151 0.00380 0.00514 1.91312 A30 1.96355 -0.00018 -0.00024 -0.00086 -0.00101 1.96255 A31 1.93455 -0.00021 -0.00091 -0.00143 -0.00236 1.93220 A32 1.91579 -0.00010 0.00064 0.00036 0.00111 1.91690 A33 1.89466 -0.00062 -0.00003 -0.00149 -0.00154 1.89312 A34 1.84552 0.00051 -0.00104 -0.00058 -0.00164 1.84388 D1 0.00877 -0.00001 -0.00008 -0.00040 -0.00047 0.00830 D2 -3.12766 -0.00007 0.00027 0.00025 0.00052 -3.12714 D3 -3.13941 0.00001 -0.00022 -0.00006 -0.00027 -3.13968 D4 0.00734 -0.00005 0.00013 0.00059 0.00072 0.00807 D5 0.00398 -0.00002 0.00063 0.00034 0.00097 0.00495 D6 3.14034 -0.00003 0.00066 0.00097 0.00162 -3.14122 D7 -3.13102 -0.00004 0.00076 0.00000 0.00077 -3.13025 D8 0.00534 -0.00005 0.00080 0.00063 0.00142 0.00676 D9 -0.01761 0.00005 -0.00101 -0.00019 -0.00122 -0.01883 D10 3.11440 0.00005 0.00027 0.00325 0.00355 3.11795 D11 3.11881 0.00011 -0.00135 -0.00083 -0.00221 3.11660 D12 -0.03236 0.00011 -0.00007 0.00260 0.00256 -0.02980 D13 0.01374 -0.00005 0.00155 0.00083 0.00239 0.01614 D14 -3.11254 -0.00014 0.00089 -0.00146 -0.00051 -3.11305 D15 -3.11765 -0.00007 0.00023 -0.00279 -0.00266 -3.12031 D16 0.03925 -0.00015 -0.00043 -0.00508 -0.00556 0.03369 D17 2.85552 0.00032 0.02649 0.03885 0.06543 2.92095 D18 0.74708 0.00008 0.02297 0.03495 0.05816 0.80524 D19 -1.37953 0.00002 0.02415 0.03641 0.06042 -1.31911 D20 -0.29609 0.00034 0.02780 0.04242 0.07040 -0.22569 D21 -2.40454 0.00009 0.02428 0.03852 0.06314 -2.34140 D22 1.75204 0.00003 0.02546 0.03998 0.06540 1.81744 D23 -0.00123 0.00002 -0.00103 -0.00090 -0.00193 -0.00316 D24 -3.13988 0.00005 -0.00141 -0.00144 -0.00284 3.14047 D25 3.12511 0.00011 -0.00035 0.00142 0.00102 3.12613 D26 -0.01353 0.00015 -0.00073 0.00088 0.00010 -0.01343 D27 0.68724 -0.00013 -0.01041 -0.01540 -0.02598 0.66126 D28 2.82035 0.00002 -0.00869 -0.01282 -0.02158 2.79877 D29 -1.40058 0.00041 -0.01077 -0.01509 -0.02588 -1.42646 D30 -2.43902 -0.00021 -0.01108 -0.01771 -0.02891 -2.46793 D31 -0.30591 -0.00006 -0.00936 -0.01513 -0.02451 -0.33042 D32 1.75635 0.00032 -0.01144 -0.01739 -0.02881 1.72753 D33 -0.00773 0.00002 -0.00007 0.00031 0.00023 -0.00750 D34 3.13910 0.00003 -0.00011 -0.00032 -0.00043 3.13867 D35 3.13092 -0.00001 0.00031 0.00086 0.00114 3.13206 D36 -0.00545 0.00000 0.00027 0.00022 0.00049 -0.00496 D37 -1.07180 0.00029 0.02851 0.03245 0.06092 -1.01088 D38 0.88799 -0.00058 0.02836 0.03203 0.06004 0.94803 D39 -0.30601 0.00018 -0.04200 -0.05499 -0.09672 -0.40272 D40 1.86248 -0.00020 -0.04060 -0.05429 -0.09483 1.76766 D41 -2.42034 -0.00031 -0.03992 -0.05323 -0.09281 -2.51315 D42 0.97402 0.00056 -0.00459 0.00076 -0.00380 0.97022 D43 -1.18749 0.00048 -0.00571 -0.00094 -0.00673 -1.19422 D44 3.08626 0.00027 -0.00480 0.00039 -0.00452 3.08174 D45 -1.03179 0.00025 -0.00113 0.00473 0.00384 -1.02795 D46 3.08988 0.00017 -0.00225 0.00304 0.00092 3.09080 D47 1.08045 -0.00004 -0.00135 0.00437 0.00312 1.08357 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.131796 0.001800 NO RMS Displacement 0.027956 0.001200 NO Predicted change in Energy=-2.141697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.190803 1.167387 2.229006 2 6 0 0.840129 1.512385 2.261315 3 6 0 -0.124782 0.704092 1.634448 4 6 0 0.288542 -0.451782 0.950058 5 6 0 1.651109 -0.792881 0.918223 6 6 0 2.597295 0.008293 1.557101 7 1 0 2.927241 1.800913 2.719817 8 1 0 0.530964 2.423082 2.774325 9 1 0 1.970761 -1.689000 0.388798 10 1 0 3.650693 -0.265503 1.529353 11 8 0 -1.309871 0.703190 -1.414950 12 8 0 -2.488815 0.478789 0.885792 13 16 0 -1.979559 -0.256156 -0.538224 14 6 0 -1.560086 1.138289 1.747839 15 1 0 -1.677020 2.222401 1.540261 16 1 0 -1.952629 0.914315 2.765001 17 6 0 -0.704825 -1.309491 0.244890 18 1 0 -0.236544 -1.958946 -0.515645 19 1 0 -1.204049 -1.994007 0.954934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394414 0.000000 3 C 2.435176 1.406184 0.000000 4 C 2.806424 2.425200 1.405443 0.000000 5 C 2.419106 2.788519 2.430576 1.404974 0.000000 6 C 1.400068 2.417818 2.810662 2.431154 1.394744 7 H 1.088389 2.156273 3.419925 3.894793 3.406174 8 H 2.151560 1.090014 2.164313 3.413439 3.878436 9 H 3.404957 3.877308 3.416114 2.162309 1.088805 10 H 2.161936 3.405280 3.899407 3.416774 2.156373 11 O 5.074310 4.334999 3.271585 3.079309 4.055777 12 O 4.917034 3.747299 2.489960 2.929813 4.330955 13 S 5.203457 4.349229 3.013765 2.719841 3.948552 14 C 3.781738 2.482868 1.503822 2.565581 3.837898 15 H 4.067859 2.712946 2.173378 3.370908 4.533795 16 H 4.185614 2.900152 2.159483 3.191095 4.394546 17 C 4.296080 3.796819 2.514326 1.489867 2.504134 18 H 4.816543 4.573934 3.424494 2.166921 2.641765 19 H 4.810686 4.263811 2.984341 2.146232 3.097738 6 7 8 9 10 6 C 0.000000 7 H 2.162004 0.000000 8 H 3.403317 2.476330 0.000000 9 H 2.153667 4.304416 4.967190 0.000000 10 H 1.088753 2.492120 4.302460 2.479795 0.000000 11 O 4.958015 6.021164 4.888428 4.442818 5.849315 12 O 5.151751 5.869014 4.057820 4.983386 6.217854 13 S 5.040626 6.238834 4.945101 4.303190 5.997892 14 C 4.312434 4.638956 2.660236 4.723075 5.400980 15 H 4.813764 4.771606 2.537396 5.470944 5.879992 16 H 4.793923 4.959963 2.905976 5.274142 5.857987 17 C 3.789781 5.384401 4.675181 2.706196 4.659430 18 H 4.024543 5.883392 5.533096 2.400643 4.707481 19 H 4.338436 5.880799 5.082434 3.239284 5.185191 11 12 13 14 15 11 O 0.000000 12 O 2.594933 0.000000 13 S 1.462011 1.681460 0.000000 14 C 3.202367 1.428497 2.710447 0.000000 15 H 3.343063 2.031631 3.248827 1.109982 0.000000 16 H 4.234347 2.002150 3.504571 1.113046 1.813018 17 C 2.678065 2.606016 1.829680 2.996991 3.885538 18 H 3.007948 3.602680 2.436823 4.058077 4.877026 19 H 3.591994 2.787494 2.418897 3.250652 4.283037 16 17 18 19 16 H 0.000000 17 C 3.585148 0.000000 18 H 4.686493 1.104307 0.000000 19 H 3.506430 1.105418 1.760653 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 -2.973845 0.510620 0.383616 2 6 0 -1.848143 1.317843 0.223691 3 6 0 -0.619408 0.767820 -0.182560 4 6 0 -0.528148 -0.616724 -0.406119 5 6 0 -1.664881 -1.425653 -0.240512 6 6 0 -2.882210 -0.866363 0.147582 7 1 0 -3.919342 0.949380 0.696849 8 1 0 -1.921963 2.387129 0.421957 9 1 0 -1.593997 -2.498073 -0.414831 10 1 0 -3.758420 -1.500765 0.270756 11 8 0 1.865827 -0.498727 1.527040 12 8 0 1.824611 1.126952 -0.495124 13 16 0 2.138034 -0.416831 0.092930 14 6 0 0.531823 1.719176 -0.358828 15 1 0 0.614123 2.424166 0.494564 16 1 0 0.414946 2.296915 -1.302982 17 6 0 0.768077 -1.235443 -0.801958 18 1 0 0.792241 -2.322722 -0.610296 19 1 0 0.940774 -1.120197 -1.887703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0298193 0.7723024 0.6502339 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 344.3443024734 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006980 -0.000897 0.000550 Ang= 0.81 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) = -0.774587654693E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.000070158 -0.000255533 -0.000265603 2 6 -0.000426457 0.000137300 0.000044277 3 6 0.001584323 0.001707489 0.001079295 4 6 -0.002591207 -0.001096640 -0.001307923 5 6 0.001019445 -0.000342287 0.000105592 6 6 -0.000480853 -0.000121581 0.000045831 7 1 -0.000000702 -0.000101345 -0.000017995 8 1 0.000046958 -0.000200183 0.000182431 9 1 0.000078691 0.000177400 -0.000067089 10 1 -0.000002642 0.000116469 -0.000031295 11 8 -0.000187746 -0.001500253 0.000395812 12 8 -0.001331250 -0.000541235 -0.000160674 13 16 0.000062888 0.000603163 0.000535957 14 6 0.000891654 -0.000538201 0.000820225 15 1 0.000555814 0.000383992 -0.000269113 16 1 -0.000713642 0.000055982 -0.000719096 17 6 0.002163310 0.001095885 -0.000797855 18 1 0.000485207 0.000488933 -0.000403755 19 1 -0.001083631 -0.000069357 0.000830977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591207 RMS 0.000790837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001514679 RMS 0.000452310 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 12 13 14 DE= -4.40D-05 DEPred=-2.14D-05 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.6075D+00 7.5652D-01 Trust test= 2.05D+00 RLast= 2.52D-01 DXMaxT set to 9.56D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00024 0.01114 0.01446 0.01652 0.02017 Eigenvalues --- 0.02084 0.02096 0.02117 0.02118 0.02130 Eigenvalues --- 0.02314 0.04447 0.05677 0.05909 0.06709 Eigenvalues --- 0.07842 0.09596 0.10549 0.11728 0.13367 Eigenvalues --- 0.14243 0.15999 0.16003 0.16009 0.16060 Eigenvalues --- 0.20287 0.21878 0.21988 0.22137 0.23191 Eigenvalues --- 0.24558 0.24718 0.27667 0.31238 0.32492 Eigenvalues --- 0.32858 0.33259 0.34298 0.34907 0.34920 Eigenvalues --- 0.34975 0.35019 0.36411 0.38255 0.41465 Eigenvalues --- 0.44314 0.45211 0.45910 0.47743 0.57022 Eigenvalues --- 0.69006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.07969716D-05. DidBck=F Rises=F RFO-DIIS coefs: 6.08023 -8.34203 1.73141 0.94673 0.58366 Iteration 1 RMS(Cart)= 0.03223955 RMS(Int)= 0.00344400 Iteration 2 RMS(Cart)= 0.00071947 RMS(Int)= 0.00338002 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00338002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63506 -0.00004 0.00064 -0.00041 -0.00015 2.63491 R2 2.64575 -0.00015 -0.00064 -0.00002 -0.00176 2.64399 R3 2.05676 -0.00007 0.00000 -0.00010 -0.00010 2.05666 R4 2.65730 -0.00050 -0.00251 0.00012 -0.00168 2.65562 R5 2.05983 -0.00009 -0.00074 0.00008 -0.00065 2.05917 R6 2.65590 0.00083 0.00288 -0.00083 0.00255 2.65845 R7 2.84181 0.00027 -0.00212 0.00152 0.00149 2.84330 R8 2.65502 0.00070 0.00232 -0.00008 0.00261 2.65763 R9 2.81544 -0.00151 -0.00429 0.00010 -0.00697 2.80847 R10 2.63568 -0.00040 -0.00038 -0.00041 -0.00151 2.63418 R11 2.05754 -0.00009 -0.00040 0.00006 -0.00034 2.05720 R12 2.05744 -0.00003 0.00039 -0.00012 0.00027 2.05771 R13 2.76280 -0.00131 -0.00383 0.00130 -0.00253 2.76027 R14 3.17750 -0.00002 0.00333 -0.00222 0.00266 3.18016 R15 2.69947 0.00113 0.00296 -0.00010 0.00601 2.70548 R16 3.45759 -0.00070 0.00032 -0.00022 -0.00280 3.45480 R17 2.09756 0.00037 0.00221 -0.00018 0.00202 2.09959 R18 2.10335 -0.00042 -0.00249 -0.00057 -0.00307 2.10029 R19 2.08684 0.00020 0.00098 -0.00003 0.00095 2.08779 R20 2.08894 0.00107 0.00532 -0.00058 0.00474 2.09368 A1 2.09114 0.00030 0.00073 -0.00024 0.00030 2.09145 A2 2.09549 -0.00008 0.00017 0.00011 0.00038 2.09586 A3 2.09654 -0.00022 -0.00090 0.00013 -0.00068 2.09586 A4 2.10845 -0.00036 -0.00305 0.00044 -0.00095 2.10749 A5 2.08559 0.00013 0.00096 -0.00001 0.00013 2.08572 A6 2.08913 0.00024 0.00209 -0.00043 0.00084 2.08997 A7 2.08062 0.00041 0.00493 -0.00032 0.00258 2.08320 A8 2.04356 0.00055 0.00767 -0.00060 0.00028 2.04384 A9 2.15900 -0.00096 -0.01256 0.00091 -0.00286 2.15613 A10 2.08968 -0.00040 -0.00389 0.00005 -0.00366 2.08602 A11 2.10350 0.00063 0.00676 0.00142 0.01200 2.11550 A12 2.08993 -0.00023 -0.00278 -0.00144 -0.00827 2.08166 A13 2.10375 -0.00023 -0.00041 0.00029 0.00084 2.10459 A14 2.08927 0.00021 0.00092 -0.00020 0.00025 2.08951 A15 2.09017 0.00002 -0.00052 -0.00009 -0.00109 2.08908 A16 2.09257 0.00028 0.00175 -0.00020 0.00101 2.09358 A17 2.09594 -0.00022 -0.00161 0.00019 -0.00116 2.09478 A18 2.09467 -0.00006 -0.00013 0.00002 0.00016 2.09482 A19 2.11292 -0.00038 -0.00188 -0.00140 0.01608 2.12900 A20 1.93883 0.00045 0.01003 -0.00086 0.00734 1.94617 A21 1.89156 -0.00112 -0.01099 0.00061 -0.01096 1.88061 A22 1.67112 0.00030 0.00955 0.00107 0.02119 1.69231 A23 2.02831 0.00056 -0.00688 -0.00107 0.00887 2.03718 A24 1.94813 -0.00088 -0.00606 -0.00093 -0.00960 1.93854 A25 1.92561 0.00090 0.01436 0.00006 0.00953 1.93514 A26 1.84374 0.00038 0.00031 0.00111 -0.00529 1.83845 A27 1.80214 -0.00111 -0.00378 0.00123 -0.00633 1.79582 A28 1.90740 0.00011 0.00167 -0.00021 0.00259 1.90999 A29 1.91312 0.00061 0.01119 0.00075 0.01362 1.92674 A30 1.96255 -0.00019 -0.00495 -0.00078 -0.00682 1.95573 A31 1.93220 -0.00025 -0.00280 0.00022 -0.00218 1.93002 A32 1.91690 -0.00012 -0.00299 -0.00148 -0.00538 1.91153 A33 1.89312 -0.00068 -0.01202 0.00138 -0.01066 1.88246 A34 1.84388 0.00059 0.01070 -0.00006 0.01082 1.85470 D1 0.00830 0.00000 0.00060 -0.00061 -0.00018 0.00812 D2 -3.12714 -0.00008 -0.00186 -0.00125 -0.00315 -3.13029 D3 -3.13968 0.00001 0.00118 -0.00071 0.00035 -3.13933 D4 0.00807 -0.00007 -0.00127 -0.00135 -0.00262 0.00545 D5 0.00495 -0.00004 -0.00621 -0.00046 -0.00678 -0.00183 D6 -3.14122 -0.00005 -0.00595 -0.00008 -0.00596 3.13601 D7 -3.13025 -0.00005 -0.00680 -0.00036 -0.00731 -3.13756 D8 0.00676 -0.00007 -0.00654 0.00002 -0.00649 0.00027 D9 -0.01883 0.00006 0.00949 0.00124 0.01117 -0.00766 D10 3.11795 0.00009 0.02228 -0.00202 0.02005 3.13800 D11 3.11660 0.00014 0.01195 0.00188 0.01414 3.13074 D12 -0.02980 0.00017 0.02475 -0.00138 0.02302 -0.00678 D13 0.01614 -0.00008 -0.01400 -0.00080 -0.01518 0.00096 D14 -3.11305 -0.00017 -0.02249 -0.00303 -0.02641 -3.13947 D15 -3.12031 -0.00012 -0.02803 0.00269 -0.02467 3.13821 D16 0.03369 -0.00021 -0.03652 0.00046 -0.03591 -0.00222 D17 2.92095 0.00037 -0.00061 0.01313 0.01127 2.93222 D18 0.80524 0.00014 0.00910 0.01320 0.01954 0.82478 D19 -1.31911 -0.00003 0.00088 0.01406 0.01619 -1.30291 D20 -0.22569 0.00041 0.01307 0.00970 0.02057 -0.20512 D21 -2.34140 0.00018 0.02277 0.00978 0.02884 -2.31256 D22 1.81744 0.00001 0.01455 0.01064 0.02550 1.84293 D23 -0.00316 0.00004 0.00856 -0.00025 0.00842 0.00526 D24 3.14047 0.00008 0.01013 -0.00052 0.00958 -3.13314 D25 3.12613 0.00014 0.01702 0.00198 0.01958 -3.13747 D26 -0.01343 0.00018 0.01859 0.00171 0.02075 0.00732 D27 0.66126 -0.00017 0.00182 -0.00715 -0.00392 0.65734 D28 2.79877 -0.00002 0.00277 -0.00904 -0.00578 2.79300 D29 -1.42646 0.00043 0.01134 -0.00947 0.00199 -1.42447 D30 -2.46793 -0.00027 -0.00663 -0.00938 -0.01516 -2.48309 D31 -0.33042 -0.00011 -0.00568 -0.01128 -0.01702 -0.34744 D32 1.72753 0.00034 0.00289 -0.01171 -0.00925 1.71828 D33 -0.00750 0.00002 0.00160 0.00089 0.00265 -0.00486 D34 3.13867 0.00004 0.00134 0.00051 0.00182 3.14049 D35 3.13206 -0.00002 0.00003 0.00115 0.00148 3.13354 D36 -0.00496 0.00000 -0.00022 0.00077 0.00066 -0.00429 D37 -1.01088 0.00019 -0.07353 0.00554 -0.06807 -1.07895 D38 0.94803 -0.00080 -0.07738 0.00647 -0.06828 0.87975 D39 -0.40272 0.00032 0.05539 -0.01256 0.03943 -0.36329 D40 1.76766 -0.00015 0.04334 -0.01361 0.02870 1.79636 D41 -2.51315 -0.00034 0.04380 -0.01290 0.02694 -2.48621 D42 0.97022 0.00062 0.06064 0.00339 0.06377 1.03399 D43 -1.19422 0.00053 0.06110 0.00486 0.06682 -1.12740 D44 3.08174 0.00027 0.05664 0.00496 0.06268 -3.13877 D45 -1.02795 0.00031 0.04910 0.00373 0.05008 -0.97786 D46 3.09080 0.00022 0.04956 0.00520 0.05313 -3.13926 D47 1.08357 -0.00004 0.04510 0.00530 0.04899 1.13256 Item Value Threshold Converged? Maximum Force 0.001515 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.157788 0.001800 NO RMS Displacement 0.032363 0.001200 NO Predicted change in Energy=-9.714571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193570 1.156404 2.249641 2 6 0 0.843650 1.503371 2.288339 3 6 0 -0.120889 0.710077 1.643978 4 6 0 0.287342 -0.441005 0.945821 5 6 0 1.651798 -0.779287 0.905085 6 6 0 2.598288 0.011604 1.554495 7 1 0 2.931177 1.777498 2.754275 8 1 0 0.535617 2.401876 2.822362 9 1 0 1.972198 -1.664943 0.359138 10 1 0 3.652286 -0.259390 1.517880 11 8 0 -1.367834 0.619692 -1.466871 12 8 0 -2.491952 0.509799 0.876688 13 16 0 -2.008008 -0.291605 -0.521737 14 6 0 -1.553857 1.158168 1.742307 15 1 0 -1.649464 2.242490 1.519723 16 1 0 -1.965205 0.950595 2.753726 17 6 0 -0.697377 -1.307863 0.247533 18 1 0 -0.220569 -1.940213 -0.522784 19 1 0 -1.181414 -2.001898 0.962742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394334 0.000000 3 C 2.433671 1.405293 0.000000 4 C 2.808089 2.427433 1.406793 0.000000 5 C 2.418315 2.788732 2.430348 1.406355 0.000000 6 C 1.399139 2.417158 2.808878 2.432244 1.393946 7 H 1.088338 2.156389 3.418663 3.896425 3.404918 8 H 2.151283 1.089668 2.163740 3.415409 3.878352 9 H 3.403381 3.877325 3.416512 2.163553 1.088623 10 H 2.160509 3.404316 3.897770 3.418052 2.155866 11 O 5.175337 4.446701 3.352674 3.112196 4.086747 12 O 4.925160 3.755819 2.500157 2.938245 4.339725 13 S 5.237415 4.387530 3.042188 2.728494 3.958262 14 C 3.781613 2.483013 1.504610 2.565494 3.838085 15 H 4.059713 2.711583 2.168010 3.358828 4.517439 16 H 4.194266 2.900312 2.165846 3.206094 4.415051 17 C 4.294021 3.800354 2.520810 1.486176 2.496075 18 H 4.806604 4.570913 3.424739 2.159259 2.625323 19 H 4.798072 4.259695 2.990586 2.143343 3.086292 6 7 8 9 10 6 C 0.000000 7 H 2.160710 0.000000 8 H 3.402279 2.476529 0.000000 9 H 2.152134 4.301944 4.966916 0.000000 10 H 1.088893 2.489495 4.300888 2.478096 0.000000 11 O 5.022803 6.135152 5.019644 4.439559 5.906194 12 O 5.159279 5.877305 4.065928 4.992594 6.225305 13 S 5.061684 6.277658 4.990778 4.301632 6.016644 14 C 4.311635 4.639308 2.660682 4.724000 5.400348 15 H 4.798068 4.766824 2.548892 5.452653 5.862419 16 H 4.810959 4.965715 2.892237 5.298890 5.877719 17 C 3.782929 5.382343 4.681045 2.695662 4.651090 18 H 4.008820 5.873159 5.533133 2.379451 4.689187 19 H 4.323253 5.865734 5.079331 3.228490 5.168091 11 12 13 14 15 11 O 0.000000 12 O 2.601535 0.000000 13 S 1.460672 1.682868 0.000000 14 C 3.259353 1.431677 2.726534 0.000000 15 H 3.410650 2.031132 3.273798 1.111053 0.000000 16 H 4.275487 1.998758 3.503363 1.111424 1.814235 17 C 2.665363 2.630633 1.828199 3.008191 3.889723 18 H 2.959836 3.622190 2.431635 4.063036 4.869146 19 H 3.579176 2.834349 2.410817 3.276042 4.306289 16 17 18 19 16 H 0.000000 17 C 3.604029 0.000000 18 H 4.704896 1.104808 0.000000 19 H 3.541069 1.107926 1.770259 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 -2.997634 0.486280 0.374378 2 6 0 -1.883071 1.309531 0.218897 3 6 0 -0.643060 0.774358 -0.169448 4 6 0 -0.528962 -0.609781 -0.393525 5 6 0 -1.656187 -1.434011 -0.226659 6 6 0 -2.882658 -0.890233 0.151702 7 1 0 -3.953283 0.912585 0.673504 8 1 0 -1.976106 2.379326 0.403992 9 1 0 -1.569657 -2.506597 -0.391504 10 1 0 -3.749806 -1.536740 0.277290 11 8 0 1.946630 -0.557614 1.491811 12 8 0 1.809907 1.167784 -0.450429 13 16 0 2.154308 -0.400144 0.054579 14 6 0 0.503311 1.737628 -0.317078 15 1 0 0.567808 2.418922 0.558204 16 1 0 0.398715 2.338299 -1.246334 17 6 0 0.763034 -1.219721 -0.802721 18 1 0 0.792125 -2.305280 -0.599459 19 1 0 0.920355 -1.103868 -1.893284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0350809 0.7652330 0.6402649 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 343.7560774275 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.008266 -0.002929 -0.004047 Ang= -1.11 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) = -0.775614866957E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 -0.000108758 0.000383488 0.000270669 2 6 -0.000195574 0.000151838 0.000135332 3 6 -0.000684288 -0.000445695 -0.000777118 4 6 0.000018542 0.000802055 0.000642161 5 6 0.000166411 -0.000155213 0.000020290 6 6 0.000337438 -0.000333718 -0.000096743 7 1 0.000005195 0.000036325 0.000023616 8 1 -0.000009563 0.000065844 0.000071635 9 1 0.000026942 -0.000032254 -0.000049414 10 1 0.000036571 0.000012699 -0.000032123 11 8 0.000026547 -0.000315326 0.000038304 12 8 0.001684822 -0.001688977 -0.000236022 13 16 -0.000425110 0.002067332 0.001526610 14 6 0.000119859 -0.000582154 -0.001441589 15 1 0.000190548 0.000104706 -0.000003097 16 1 -0.000204581 -0.000015413 -0.000065904 17 6 -0.000989147 0.000242151 0.000212235 18 1 -0.000024190 -0.000147231 -0.000335502 19 1 0.000028337 -0.000150456 0.000096660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067332 RMS 0.000582676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370450 RMS 0.000363343 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 12 13 14 15 DE= -1.03D-04 DEPred=-9.71D-04 R= 1.06D-01 Trust test= 1.06D-01 RLast= 2.08D-01 DXMaxT set to 9.56D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00670 0.01343 0.01448 0.01652 Eigenvalues --- 0.02084 0.02087 0.02114 0.02118 0.02119 Eigenvalues --- 0.02136 0.04414 0.05615 0.05834 0.06717 Eigenvalues --- 0.07012 0.09673 0.10872 0.11637 0.12454 Eigenvalues --- 0.13633 0.16000 0.16005 0.16009 0.16040 Eigenvalues --- 0.20359 0.20785 0.22002 0.22088 0.22914 Eigenvalues --- 0.23966 0.24749 0.27102 0.31585 0.32248 Eigenvalues --- 0.32867 0.33216 0.33580 0.34817 0.34921 Eigenvalues --- 0.34992 0.35020 0.35325 0.38520 0.41462 Eigenvalues --- 0.43165 0.45137 0.45925 0.46487 0.51939 Eigenvalues --- 0.57977 Eigenvalue 1 is 6.59D-05 Eigenvector: D40 D39 D41 D20 D22 1 0.35985 0.35939 0.35168 -0.29736 -0.28011 D21 D17 D19 D18 D37 1 -0.27527 -0.27144 -0.25419 -0.24935 -0.19186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.93698221D-05. DidBck=T Rises=F En-DIIS coefs: 0.61212 0.38788 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12624678 RMS(Int)= 0.29663423 Iteration 2 RMS(Cart)= 0.11075996 RMS(Int)= 0.22439353 Iteration 3 RMS(Cart)= 0.08819038 RMS(Int)= 0.15860830 Iteration 4 RMS(Cart)= 0.07625706 RMS(Int)= 0.10087595 Iteration 5 RMS(Cart)= 0.06987133 RMS(Int)= 0.06051269 Iteration 6 RMS(Cart)= 0.03845668 RMS(Int)= 0.04955702 Iteration 7 RMS(Cart)= 0.00560744 RMS(Int)= 0.04935315 Iteration 8 RMS(Cart)= 0.00128503 RMS(Int)= 0.04933991 Iteration 9 RMS(Cart)= 0.00060884 RMS(Int)= 0.04933902 Iteration 10 RMS(Cart)= 0.00029581 RMS(Int)= 0.04933990 Iteration 11 RMS(Cart)= 0.00014653 RMS(Int)= 0.04934070 Iteration 12 RMS(Cart)= 0.00007328 RMS(Int)= 0.04934121 Iteration 13 RMS(Cart)= 0.00003682 RMS(Int)= 0.04934150 Iteration 14 RMS(Cart)= 0.00001855 RMS(Int)= 0.04934166 Iteration 15 RMS(Cart)= 0.00000936 RMS(Int)= 0.04934174 Iteration 16 RMS(Cart)= 0.00000472 RMS(Int)= 0.04934178 Iteration 17 RMS(Cart)= 0.00000239 RMS(Int)= 0.04934180 Iteration 18 RMS(Cart)= 0.00000120 RMS(Int)= 0.04934181 Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.04934181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63491 0.00007 0.00006 -0.00502 0.00182 2.63673 R2 2.64399 0.00056 0.00068 -0.00047 0.01976 2.66374 R3 2.05666 0.00004 0.00004 -0.00042 -0.00038 2.05628 R4 2.65562 0.00011 0.00065 0.00516 -0.00705 2.64857 R5 2.05917 0.00009 0.00025 0.00019 0.00044 2.05962 R6 2.65845 -0.00092 -0.00099 -0.01023 -0.02787 2.63059 R7 2.84330 -0.00110 -0.00058 0.02050 -0.02327 2.82003 R8 2.65763 0.00039 -0.00101 0.01131 0.00356 2.66119 R9 2.80847 0.00051 0.00270 0.01081 0.06169 2.87016 R10 2.63418 0.00028 0.00059 -0.00483 0.00840 2.64258 R11 2.05720 0.00006 0.00013 0.00115 0.00128 2.05848 R12 2.05771 0.00003 -0.00010 -0.00107 -0.00117 2.05654 R13 2.76027 -0.00021 0.00098 0.01146 0.01245 2.77272 R14 3.18016 -0.00237 -0.00103 0.06713 0.05445 3.23460 R15 2.70548 -0.00147 -0.00233 -0.02270 -0.07100 2.63448 R16 3.45480 -0.00033 0.00109 -0.02865 0.01132 3.46611 R17 2.09959 0.00009 -0.00079 0.00994 0.00915 2.10874 R18 2.10029 0.00002 0.00119 -0.00589 -0.00470 2.09558 R19 2.08779 0.00031 -0.00037 0.00132 0.00096 2.08874 R20 2.09368 0.00014 -0.00184 0.01125 0.00942 2.10309 A1 2.09145 -0.00009 -0.00012 -0.00559 -0.00273 2.08871 A2 2.09586 0.00002 -0.00015 0.00368 0.00204 2.09790 A3 2.09586 0.00007 0.00026 0.00193 0.00070 2.09656 A4 2.10749 -0.00009 0.00037 0.00839 -0.02104 2.08645 A5 2.08572 0.00002 -0.00005 -0.00177 0.01301 2.09873 A6 2.08997 0.00007 -0.00032 -0.00663 0.00796 2.09792 A7 2.08320 0.00033 -0.00100 0.00210 0.03789 2.12109 A8 2.04384 -0.00026 -0.00011 -0.05976 0.05406 2.09790 A9 2.15613 -0.00007 0.00111 0.05731 -0.09538 2.06076 A10 2.08602 0.00007 0.00142 -0.01386 -0.01331 2.07271 A11 2.11550 -0.00058 -0.00465 0.08180 0.00246 2.11796 A12 2.08166 0.00051 0.00321 -0.06786 0.00787 2.08954 A13 2.10459 -0.00010 -0.00033 0.01396 -0.00433 2.10026 A14 2.08951 0.00006 -0.00010 -0.00642 0.00250 2.09201 A15 2.08908 0.00004 0.00042 -0.00752 0.00177 2.09085 A16 2.09358 -0.00012 -0.00039 -0.00490 0.00348 2.09706 A17 2.09478 0.00006 0.00045 0.00169 -0.00229 2.09248 A18 2.09482 0.00006 -0.00006 0.00324 -0.00123 2.09359 A19 2.12900 0.00028 -0.00624 -0.14868 -0.36344 1.76555 A20 1.94617 0.00035 -0.00285 -0.04900 -0.03805 1.90812 A21 1.88061 0.00004 0.00425 0.02117 -0.02172 1.85889 A22 1.69231 -0.00028 -0.00822 -0.05008 -0.16489 1.52742 A23 2.03718 0.00038 -0.00344 -0.02428 -0.26000 1.77718 A24 1.93854 -0.00013 0.00372 -0.05661 -0.03868 1.89986 A25 1.93514 -0.00004 -0.00370 0.01729 0.10392 2.03906 A26 1.83845 -0.00001 0.00205 0.11031 0.15142 1.98987 A27 1.79582 -0.00026 0.00245 -0.04829 0.05789 1.85371 A28 1.90999 0.00004 -0.00101 0.00775 -0.00544 1.90455 A29 1.92674 -0.00002 -0.00528 0.11516 0.06500 1.99174 A30 1.95573 0.00010 0.00265 -0.03236 -0.00918 1.94655 A31 1.93002 0.00000 0.00084 -0.04110 -0.03741 1.89261 A32 1.91153 -0.00011 0.00209 -0.00337 0.01227 1.92380 A33 1.88246 0.00005 0.00413 -0.04976 -0.03238 1.85008 A34 1.85470 -0.00002 -0.00420 0.00566 -0.00395 1.85075 D1 0.00812 -0.00001 0.00007 -0.00656 -0.00845 -0.00032 D2 -3.13029 0.00000 0.00122 -0.00224 0.00188 -3.12841 D3 -3.13933 -0.00002 -0.00014 -0.00382 -0.00683 3.13703 D4 0.00545 -0.00001 0.00102 0.00050 0.00350 0.00894 D5 -0.00183 -0.00003 0.00263 -0.00638 -0.00705 -0.00887 D6 3.13601 -0.00003 0.00231 0.00431 0.00718 -3.14000 D7 -3.13756 -0.00002 0.00284 -0.00912 -0.00867 3.13695 D8 0.00027 -0.00001 0.00252 0.00156 0.00555 0.00583 D9 -0.00766 0.00006 -0.00433 0.01485 0.01887 0.01121 D10 3.13800 -0.00002 -0.00778 0.10728 0.10551 -3.03967 D11 3.13074 0.00006 -0.00549 0.01053 0.00857 3.13931 D12 -0.00678 -0.00002 -0.00893 0.10296 0.09521 0.08843 D13 0.00096 -0.00008 0.00589 -0.01028 -0.01352 -0.01256 D14 -3.13947 -0.00011 0.01025 -0.08570 -0.09785 3.04587 D15 3.13821 0.00000 0.00957 -0.10929 -0.09802 3.04019 D16 -0.00222 -0.00003 0.01393 -0.18471 -0.18235 -0.18457 D17 2.93222 0.00006 -0.00437 1.02619 0.95899 -2.39197 D18 0.82478 -0.00011 -0.00758 0.94197 0.95952 1.78430 D19 -1.30291 -0.00004 -0.00628 0.95916 0.92126 -0.38166 D20 -0.20512 -0.00002 -0.00798 1.12300 1.04236 0.83724 D21 -2.31256 -0.00019 -0.01119 1.03877 1.04289 -1.26968 D22 1.84293 -0.00013 -0.00989 1.05596 1.00462 2.84755 D23 0.00526 0.00005 -0.00327 -0.00248 -0.00213 0.00313 D24 -3.13314 0.00003 -0.00372 -0.01267 -0.01763 3.13242 D25 -3.13747 0.00008 -0.00760 0.07157 0.08079 -3.05668 D26 0.00732 0.00006 -0.00805 0.06139 0.06529 0.07260 D27 0.65734 -0.00003 0.00152 -0.42168 -0.41728 0.24007 D28 2.79300 -0.00012 0.00224 -0.36619 -0.35873 2.43427 D29 -1.42447 -0.00008 -0.00077 -0.40721 -0.39288 -1.81735 D30 -2.48309 -0.00006 0.00588 -0.49695 -0.50239 -2.98548 D31 -0.34744 -0.00015 0.00660 -0.44147 -0.44384 -0.79128 D32 1.71828 -0.00010 0.00359 -0.48249 -0.47799 1.24029 D33 -0.00486 0.00001 -0.00103 0.01088 0.01233 0.00748 D34 3.14049 0.00000 -0.00071 0.00020 -0.00190 3.13860 D35 3.13354 0.00002 -0.00058 0.02107 0.02782 -3.12182 D36 -0.00429 0.00002 -0.00026 0.01038 0.01359 0.00930 D37 -1.07895 0.00036 0.02640 0.71426 0.69537 -0.38357 D38 0.87975 0.00038 0.02648 0.69967 0.59768 1.47743 D39 -0.36329 -0.00039 -0.01529 -1.34974 -1.25353 -1.61683 D40 1.79636 -0.00031 -0.01113 -1.35267 -1.37035 0.42601 D41 -2.48621 -0.00037 -0.01045 -1.32211 -1.27314 2.52384 D42 1.03399 0.00009 -0.02474 0.14679 0.12531 1.15930 D43 -1.12740 0.00005 -0.02592 0.11212 0.08058 -1.04682 D44 -3.13877 0.00011 -0.02431 0.13425 0.09651 -3.04226 D45 -0.97786 -0.00019 -0.01943 0.21468 0.22725 -0.75061 D46 -3.13926 -0.00023 -0.02061 0.18000 0.18253 -2.95673 D47 1.13256 -0.00017 -0.01900 0.20213 0.19845 1.33101 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 1.983180 0.001800 NO RMS Displacement 0.444989 0.001200 NO Predicted change in Energy=-2.237940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.180135 1.055249 2.459364 2 6 0 0.841070 1.445337 2.419366 3 6 0 -0.061655 0.736139 1.615315 4 6 0 0.342493 -0.361920 0.861176 5 6 0 1.695122 -0.751542 0.902773 6 6 0 2.609253 -0.046516 1.691951 7 1 0 2.890997 1.600855 3.076637 8 1 0 0.501603 2.303360 2.999405 9 1 0 2.029301 -1.613364 0.326439 10 1 0 3.652549 -0.354722 1.721660 11 8 0 -2.132752 0.757707 -0.929604 12 8 0 -2.187661 0.028717 1.562515 13 16 0 -2.313201 -0.426768 -0.082665 14 6 0 -1.465748 1.216863 1.459182 15 1 0 -1.565357 1.724163 0.470270 16 1 0 -1.856588 1.886509 2.251996 17 6 0 -0.659657 -1.201847 0.088493 18 1 0 -0.267880 -1.489528 -0.904215 19 1 0 -0.822667 -2.153323 0.642285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395300 0.000000 3 C 2.416583 1.401561 0.000000 4 C 2.817712 2.437768 1.392046 0.000000 5 C 2.433661 2.802808 2.409808 1.408240 0.000000 6 C 1.409593 2.425124 2.784272 2.434721 1.398391 7 H 1.088134 2.158330 3.406075 3.905845 3.419001 8 H 2.160299 1.089902 2.165444 3.420680 3.892656 9 H 3.419593 3.892029 3.399038 2.167343 1.089300 10 H 2.168002 3.410487 3.872544 3.420081 2.158601 11 O 5.493143 4.531231 3.281237 3.253812 4.504226 12 O 4.575560 3.451698 2.241235 2.654459 4.014981 13 S 5.371066 4.440086 3.050401 2.819176 4.140437 14 C 3.784038 2.509096 1.492297 2.473843 3.765011 15 H 4.293326 3.109278 2.132707 2.853847 4.116661 16 H 4.126636 2.738613 2.224971 3.438861 4.625403 17 C 4.333581 3.833110 2.538617 1.518822 2.531958 18 H 4.876714 4.570492 3.368108 2.181894 2.768250 19 H 4.755368 4.344697 3.142438 2.148171 2.893459 6 7 8 9 10 6 C 0.000000 7 H 2.170384 0.000000 8 H 3.416656 2.491722 0.000000 9 H 2.157772 4.317096 4.981900 0.000000 10 H 1.088274 2.498041 4.315842 2.483094 0.000000 11 O 5.477767 6.480657 4.976542 4.952000 6.460371 12 O 4.799250 5.527834 3.804050 4.691171 5.854947 13 S 5.246371 6.416862 4.987572 4.520254 6.233053 14 C 4.272697 4.663135 2.724561 4.637743 5.360572 15 H 4.696294 5.164053 3.317275 4.907274 5.754501 16 H 4.898364 4.827130 2.508675 5.572881 5.971177 17 C 3.819900 5.421373 4.701957 2.730652 4.688280 18 H 4.135246 5.947786 5.496940 2.609001 4.853119 19 H 4.161551 5.814742 5.212650 2.919766 4.942426 11 12 13 14 15 11 O 0.000000 12 O 2.597132 0.000000 13 S 1.467258 1.711679 0.000000 14 C 2.522303 1.394105 2.407694 0.000000 15 H 1.793215 2.110640 2.343398 1.115895 0.000000 16 H 3.387187 2.009076 3.318190 1.108934 1.812655 17 C 2.654501 2.453940 1.834189 2.894603 3.086677 18 H 2.920351 3.474965 2.446986 3.787490 3.728333 19 H 3.558265 2.733373 2.393374 3.526900 3.951718 16 17 18 19 16 H 0.000000 17 C 3.956175 0.000000 18 H 4.887052 1.105314 0.000000 19 H 4.469944 1.112909 1.772026 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 -3.046692 0.620754 0.139702 2 6 0 -1.866125 1.360067 0.058824 3 6 0 -0.637773 0.692243 -0.038831 4 6 0 -0.565294 -0.697552 -0.070626 5 6 0 -1.758802 -1.440310 0.012976 6 6 0 -2.990719 -0.787615 0.121907 7 1 0 -4.005893 1.128199 0.220131 8 1 0 -1.897555 2.449221 0.084146 9 1 0 -1.723753 -2.528581 -0.018847 10 1 0 -3.909449 -1.367708 0.183294 11 8 0 2.295585 0.053295 1.285431 12 8 0 1.376345 0.850140 -1.009157 13 16 0 2.230765 -0.341584 -0.126205 14 6 0 0.640348 1.461296 0.004908 15 1 0 1.090760 1.354724 1.020286 16 1 0 0.586200 2.537407 -0.257367 17 6 0 0.753638 -1.414996 -0.299781 18 1 0 0.849469 -2.304731 0.348993 19 1 0 0.771047 -1.793997 -1.346022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3362805 0.7427729 0.6310604 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0250349282 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996553 0.080678 -0.019290 0.001154 Ang= 9.52 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) = -0.489434896793E-01 A.U. after 19 cycles NFock= 18 Conv=0.61D-08 -V/T= 0.9986 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 0.001630782 -0.005963881 -0.003732991 2 6 0.005381575 -0.000670438 -0.000499567 3 6 0.013844080 0.021988617 0.003459526 4 6 -0.001186612 -0.021044048 -0.010041049 5 6 0.000225032 -0.000283272 0.001416418 6 6 -0.005311588 0.003925345 0.002125931 7 1 -0.000050676 -0.000726537 -0.000346857 8 1 0.000130151 -0.001079210 -0.000300217 9 1 -0.000079815 0.001079068 0.000122985 10 1 -0.000388702 0.000531064 -0.000236236 11 8 -0.007304383 0.001225166 -0.010991264 12 8 -0.044598574 -0.005331434 -0.006020149 13 16 0.002314766 -0.040721143 -0.010516718 14 6 0.018763713 0.027543577 0.036925817 15 1 -0.000237629 0.018543918 0.001395394 16 1 0.003111186 -0.000132609 -0.000332717 17 6 0.011313905 -0.002192788 -0.002959873 18 1 0.001074863 0.001964253 0.000878899 19 1 0.001367926 0.001344352 -0.000347332 ------------------------------------------------------------------- Cartesian Forces: Max 0.044598574 RMS 0.012105189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051556789 RMS 0.010433768 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 16 15 DE= 2.86D-02 DEPred=-2.24D-02 R=-1.28D+00 Trust test=-1.28D+00 RLast= 3.67D+00 DXMaxT set to 4.78D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51944. Iteration 1 RMS(Cart)= 0.11810335 RMS(Int)= 0.11223026 Iteration 2 RMS(Cart)= 0.08180797 RMS(Int)= 0.04827156 Iteration 3 RMS(Cart)= 0.05991410 RMS(Int)= 0.01294671 Iteration 4 RMS(Cart)= 0.00368964 RMS(Int)= 0.01252876 Iteration 5 RMS(Cart)= 0.00001827 RMS(Int)= 0.01252875 Iteration 6 RMS(Cart)= 0.00000025 RMS(Int)= 0.01252875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63673 -0.00071 -0.00095 0.00000 -0.00272 2.63401 R2 2.66374 -0.00727 -0.01026 0.00000 -0.01524 2.64851 R3 2.05628 -0.00059 0.00020 0.00000 0.00020 2.05648 R4 2.64857 0.00084 0.00366 0.00000 0.00681 2.65538 R5 2.05962 -0.00105 -0.00023 0.00000 -0.00023 2.05939 R6 2.63059 0.02627 0.01448 0.00000 0.01906 2.64965 R7 2.82003 0.01750 0.01209 0.00000 0.02160 2.84163 R8 2.66119 -0.00273 -0.00185 0.00000 -0.00010 2.66109 R9 2.87016 0.00085 -0.03204 0.00000 -0.04240 2.82776 R10 2.64258 -0.00371 -0.00436 0.00000 -0.00753 2.63505 R11 2.05848 -0.00094 -0.00066 0.00000 -0.00066 2.05781 R12 2.05654 -0.00053 0.00061 0.00000 0.00061 2.05715 R13 2.77272 0.00644 -0.00646 0.00000 -0.00646 2.76625 R14 3.23460 0.03070 -0.02828 0.00000 -0.02853 3.20607 R15 2.63448 0.05156 0.03688 0.00000 0.04790 2.68237 R16 3.46611 0.00711 -0.00588 0.00000 -0.01327 3.45285 R17 2.10874 0.00721 -0.00475 0.00000 -0.00475 2.10398 R18 2.09558 -0.00141 0.00244 0.00000 0.00244 2.09803 R19 2.08874 -0.00092 -0.00050 0.00000 -0.00050 2.08824 R20 2.10309 -0.00152 -0.00489 0.00000 -0.00489 2.09820 A1 2.08871 0.00274 0.00142 0.00000 0.00065 2.08937 A2 2.09790 -0.00084 -0.00106 0.00000 -0.00068 2.09723 A3 2.09656 -0.00189 -0.00036 0.00000 0.00002 2.09658 A4 2.08645 0.00042 0.01093 0.00000 0.01843 2.10488 A5 2.09873 -0.00010 -0.00676 0.00000 -0.01049 2.08824 A6 2.09792 -0.00034 -0.00413 0.00000 -0.00788 2.09004 A7 2.12109 -0.00484 -0.01968 0.00000 -0.02878 2.09231 A8 2.09790 0.00523 -0.02808 0.00000 -0.05803 2.03987 A9 2.06076 -0.00016 0.04954 0.00000 0.08940 2.15015 A10 2.07271 -0.00394 0.00692 0.00000 0.00677 2.07948 A11 2.11796 0.01421 -0.00128 0.00000 0.01894 2.13690 A12 2.08954 -0.01081 -0.00409 0.00000 -0.02331 2.06622 A13 2.10026 0.00187 0.00225 0.00000 0.00698 2.10723 A14 2.09201 -0.00079 -0.00130 0.00000 -0.00365 2.08836 A15 2.09085 -0.00109 -0.00092 0.00000 -0.00326 2.08759 A16 2.09706 0.00370 -0.00181 0.00000 -0.00396 2.09310 A17 2.09248 -0.00203 0.00119 0.00000 0.00228 2.09476 A18 2.09359 -0.00168 0.00064 0.00000 0.00173 2.09532 A19 1.76555 0.03629 0.18879 0.00000 0.25189 2.01745 A20 1.90812 -0.00056 0.01976 0.00000 0.01793 1.92605 A21 1.85889 -0.00150 0.01128 0.00000 0.02036 1.87925 A22 1.52742 -0.00051 0.08565 0.00000 0.11321 1.64063 A23 1.77718 -0.00308 0.13505 0.00000 0.19750 1.97468 A24 1.89986 -0.00817 0.02009 0.00000 0.00805 1.90791 A25 2.03906 0.00762 -0.05398 0.00000 -0.07175 1.96732 A26 1.98987 -0.00066 -0.07865 0.00000 -0.09041 1.89946 A27 1.85371 0.01099 -0.03007 0.00000 -0.05563 1.79808 A28 1.90455 -0.00575 0.00283 0.00000 0.00838 1.91294 A29 1.99174 0.01334 -0.03376 0.00000 -0.02262 1.96912 A30 1.94655 0.00235 0.00477 0.00000 -0.00041 1.94614 A31 1.89261 -0.01247 0.01943 0.00000 0.01885 1.91146 A32 1.92380 -0.00550 -0.00637 0.00000 -0.01176 1.91204 A33 1.85008 -0.00092 0.01682 0.00000 0.01572 1.86579 A34 1.85075 0.00201 0.00205 0.00000 0.00325 1.85400 D1 -0.00032 -0.00109 0.00439 0.00000 0.00420 0.00387 D2 -3.12841 0.00049 -0.00097 0.00000 -0.00279 -3.13120 D3 3.13703 -0.00124 0.00355 0.00000 0.00417 3.14120 D4 0.00894 0.00035 -0.00182 0.00000 -0.00281 0.00613 D5 -0.00887 -0.00165 0.00366 0.00000 0.00470 -0.00418 D6 -3.14000 0.00015 -0.00373 0.00000 -0.00350 3.13969 D7 3.13695 -0.00151 0.00450 0.00000 0.00472 -3.14151 D8 0.00583 0.00029 -0.00289 0.00000 -0.00347 0.00236 D9 0.01121 0.00389 -0.00980 0.00000 -0.01147 -0.00026 D10 -3.03967 0.00083 -0.05481 0.00000 -0.05916 -3.09883 D11 3.13931 0.00230 -0.00445 0.00000 -0.00450 3.13481 D12 0.08843 -0.00076 -0.04945 0.00000 -0.05219 0.03624 D13 -0.01256 -0.00390 0.00702 0.00000 0.00954 -0.00301 D14 3.04587 -0.01194 0.05083 0.00000 0.05541 3.10128 D15 3.04019 -0.00063 0.05092 0.00000 0.05253 3.09272 D16 -0.18457 -0.00867 0.09472 0.00000 0.09839 -0.08618 D17 -2.39197 -0.01695 -0.49814 0.00000 -0.48980 -2.88177 D18 1.78430 -0.01094 -0.49841 0.00000 -0.50259 1.28171 D19 -0.38166 -0.00205 -0.47854 0.00000 -0.46859 -0.85024 D20 0.83724 -0.01965 -0.54144 0.00000 -0.53284 0.30440 D21 -1.26968 -0.01364 -0.54172 0.00000 -0.54563 -1.81530 D22 2.84755 -0.00474 -0.52184 0.00000 -0.51163 2.33593 D23 0.00313 0.00117 0.00111 0.00000 -0.00042 0.00271 D24 3.13242 -0.00051 0.00916 0.00000 0.00924 -3.14153 D25 -3.05668 0.00786 -0.04197 0.00000 -0.04642 -3.10310 D26 0.07260 0.00618 -0.03391 0.00000 -0.03676 0.03585 D27 0.24007 0.00391 0.21675 0.00000 0.22039 0.46046 D28 2.43427 0.00917 0.18634 0.00000 0.18663 2.62090 D29 -1.81735 0.00539 0.20408 0.00000 0.20197 -1.61538 D30 -2.98548 -0.00387 0.26096 0.00000 0.26731 -2.71817 D31 -0.79128 0.00139 0.23055 0.00000 0.23355 -0.55773 D32 1.24029 -0.00240 0.24829 0.00000 0.24890 1.48918 D33 0.00748 0.00158 -0.00641 0.00000 -0.00659 0.00089 D34 3.13860 -0.00023 0.00099 0.00000 0.00161 3.14021 D35 -3.12182 0.00326 -0.01445 0.00000 -0.01624 -3.13806 D36 0.00930 0.00145 -0.00706 0.00000 -0.00804 0.00126 D37 -0.38357 -0.01861 -0.36121 0.00000 -0.35218 -0.73575 D38 1.47743 -0.02042 -0.31046 0.00000 -0.28423 1.19320 D39 -1.61683 0.02440 0.65114 0.00000 0.63998 -0.97685 D40 0.42601 0.01251 0.71181 0.00000 0.72160 1.14761 D41 2.52384 0.01248 0.66132 0.00000 0.65318 -3.10617 D42 1.15930 0.01411 -0.06509 0.00000 -0.06703 1.09227 D43 -1.04682 0.00497 -0.04186 0.00000 -0.04006 -1.08688 D44 -3.04226 0.00576 -0.05013 0.00000 -0.04647 -3.08873 D45 -0.75061 0.01493 -0.11804 0.00000 -0.12663 -0.87724 D46 -2.95673 0.00580 -0.09481 0.00000 -0.09966 -3.05639 D47 1.33101 0.00659 -0.10308 0.00000 -0.10607 1.22494 Item Value Threshold Converged? Maximum Force 0.051557 0.000450 NO RMS Force 0.010434 0.000300 NO Maximum Displacement 0.995092 0.001800 NO RMS Displacement 0.246288 0.001200 NO Predicted change in Energy=-3.379188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187495 1.101496 2.351447 2 6 0 0.842038 1.465624 2.351134 3 6 0 -0.101909 0.715251 1.629750 4 6 0 0.309280 -0.410536 0.902079 5 6 0 1.671084 -0.768972 0.904645 6 6 0 2.603649 -0.020528 1.621951 7 1 0 2.912546 1.687979 2.912345 8 1 0 0.521137 2.343917 2.910817 9 1 0 1.999556 -1.641718 0.342303 10 1 0 3.653479 -0.308408 1.617237 11 8 0 -1.758128 0.678290 -1.277392 12 8 0 -2.455861 0.248981 1.187913 13 16 0 -2.162781 -0.386260 -0.357714 14 6 0 -1.520049 1.215197 1.641261 15 1 0 -1.596838 2.119881 0.996850 16 1 0 -1.882229 1.453993 2.663223 17 6 0 -0.653598 -1.279279 0.155538 18 1 0 -0.179514 -1.742834 -0.728488 19 1 0 -0.980001 -2.116708 0.807446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393860 0.000000 3 C 2.431338 1.405166 0.000000 4 C 2.813290 2.429726 1.402133 0.000000 5 C 2.420448 2.788022 2.423262 1.408187 0.000000 6 C 1.401530 2.417360 2.803832 2.436073 1.394408 7 H 1.088240 2.156711 3.417336 3.901528 3.407154 8 H 2.152500 1.089780 2.163763 3.415688 3.877781 9 H 3.405467 3.876961 3.410129 2.164761 1.088949 10 H 2.162407 3.404408 3.892425 3.421337 2.156339 11 O 5.377316 4.532876 3.346028 3.195280 4.314551 12 O 4.862238 3.702627 2.440025 2.857039 4.260064 13 S 5.336466 4.449299 3.067659 2.774662 4.054446 14 C 3.776662 2.479130 1.503728 2.556529 3.829211 15 H 4.146471 2.865354 2.146709 3.169429 4.362715 16 H 4.096842 2.742109 2.187086 3.373545 4.545349 17 C 4.308355 3.819956 2.540830 1.496387 2.495139 18 H 4.814452 4.563096 3.407270 2.161640 2.653345 19 H 4.772192 4.305335 3.076886 2.140614 2.975583 6 7 8 9 10 6 C 0.000000 7 H 2.163222 0.000000 8 H 3.404208 2.479737 0.000000 9 H 2.151903 4.304132 4.966717 0.000000 10 H 1.088596 2.492358 4.303458 2.477627 0.000000 11 O 5.283904 6.355200 5.050788 4.703833 6.215943 12 O 5.085240 5.819293 4.027366 4.913303 6.149719 13 S 5.174136 6.383940 5.033942 4.403549 6.142912 14 C 4.304912 4.635415 2.655602 4.715599 5.393268 15 H 4.755649 4.918353 2.863438 5.245199 5.817843 16 H 4.835448 4.806940 2.574769 5.480725 5.902898 17 C 3.787411 5.396479 4.700970 2.684300 4.650814 18 H 4.029504 5.881069 5.516972 2.430055 4.717186 19 H 4.230832 5.835938 5.155072 3.052824 5.039331 11 12 13 14 15 11 O 0.000000 12 O 2.597858 0.000000 13 S 1.463837 1.696581 0.000000 14 C 2.977161 1.419452 2.640770 0.000000 15 H 2.697476 2.067533 2.904458 1.113380 0.000000 16 H 4.018154 1.989384 3.548422 1.110227 1.817045 17 C 2.665587 2.578669 1.827168 3.029938 3.626541 18 H 2.941965 3.580737 2.431278 4.020284 4.461632 19 H 3.572681 2.814144 2.398128 3.476851 4.285446 16 17 18 19 16 H 0.000000 17 C 3.907531 0.000000 18 H 4.962121 1.105051 0.000000 19 H 4.124055 1.110320 1.771907 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 -3.044493 0.539020 0.265238 2 6 0 -1.900256 1.325567 0.143130 3 6 0 -0.650664 0.735714 -0.111985 4 6 0 -0.549513 -0.656397 -0.245305 5 6 0 -1.709860 -1.443800 -0.116533 6 6 0 -2.947327 -0.853249 0.137041 7 1 0 -4.008597 1.003320 0.463215 8 1 0 -1.975414 2.407219 0.252678 9 1 0 -1.640814 -2.525765 -0.218485 10 1 0 -3.837446 -1.472498 0.233259 11 8 0 2.141807 -0.269638 1.433096 12 8 0 1.681657 1.053972 -0.754410 13 16 0 2.203145 -0.386205 -0.024803 14 6 0 0.536408 1.656863 -0.171514 15 1 0 0.792671 1.994332 0.858078 16 1 0 0.361295 2.540560 -0.820375 17 6 0 0.742093 -1.340107 -0.566967 18 1 0 0.781790 -2.355744 -0.133325 19 1 0 0.830148 -1.468478 -1.666320 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1500803 0.7445053 0.6256047 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 343.9941900946 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999293 0.036486 -0.009058 -0.000529 Ang= 4.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999065 -0.041745 0.011080 -0.001775 Ang= -4.95 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) = -0.772368993516E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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 0.000416550 -0.000906771 -0.000688354 2 6 0.001461532 0.000051613 -0.000123394 3 6 0.001086200 0.002312245 0.002081653 4 6 -0.001000060 -0.004715266 -0.002018575 5 6 0.000344878 -0.000248146 0.000244733 6 6 -0.001074973 0.000561065 0.000401747 7 1 -0.000007444 -0.000165231 -0.000026608 8 1 0.000100050 -0.000202902 0.000090577 9 1 0.000019960 0.000257135 -0.000046583 10 1 -0.000028830 0.000131274 -0.000102013 11 8 -0.001254793 0.000871515 0.000296155 12 8 -0.007203592 0.000899412 -0.002779457 13 16 0.003410462 -0.003815146 0.001370625 14 6 0.002656768 0.003092892 0.001130546 15 1 -0.001412270 0.000834353 0.000616601 16 1 0.000089874 -0.000543682 -0.000244239 17 6 0.001481767 0.001040329 0.000115410 18 1 0.000328922 0.000418598 -0.000355247 19 1 0.000585001 0.000126713 0.000036423 ------------------------------------------------------------------- Cartesian Forces: Max 0.007203592 RMS 0.001676246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005179392 RMS 0.001044773 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 17 15 ITU= 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.43582. Iteration 1 RMS(Cart)= 0.08279759 RMS(Int)= 0.01274834 Iteration 2 RMS(Cart)= 0.01485747 RMS(Int)= 0.00243717 Iteration 3 RMS(Cart)= 0.00022504 RMS(Int)= 0.00242882 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00242882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63401 0.00005 0.00039 0.00000 0.00006 2.63407 R2 2.64851 -0.00123 -0.00197 0.00000 -0.00292 2.64558 R3 2.05648 -0.00011 0.00008 0.00000 0.00008 2.05656 R4 2.65538 0.00088 0.00011 0.00000 0.00072 2.65610 R5 2.05939 -0.00015 -0.00009 0.00000 -0.00009 2.05929 R6 2.64965 0.00384 0.00384 0.00000 0.00482 2.65447 R7 2.84163 0.00388 0.00073 0.00000 0.00270 2.84434 R8 2.66109 -0.00027 -0.00151 0.00000 -0.00118 2.65991 R9 2.82776 -0.00268 -0.00841 0.00000 -0.01040 2.81736 R10 2.63505 -0.00081 -0.00038 0.00000 -0.00100 2.63405 R11 2.05781 -0.00018 -0.00027 0.00000 -0.00027 2.05755 R12 2.05715 -0.00006 0.00025 0.00000 0.00025 2.05739 R13 2.76625 0.00010 -0.00261 0.00000 -0.00261 2.76364 R14 3.20607 0.00086 -0.01129 0.00000 -0.01122 3.19485 R15 2.68237 0.00518 0.01007 0.00000 0.01210 2.69448 R16 3.45285 -0.00028 0.00085 0.00000 -0.00082 3.45202 R17 2.10398 0.00042 -0.00192 0.00000 -0.00192 2.10207 R18 2.09803 -0.00037 0.00099 0.00000 0.00099 2.09901 R19 2.08824 0.00025 -0.00020 0.00000 -0.00020 2.08804 R20 2.09820 -0.00025 -0.00197 0.00000 -0.00197 2.09623 A1 2.08937 0.00051 0.00091 0.00000 0.00077 2.09014 A2 2.09723 -0.00015 -0.00059 0.00000 -0.00053 2.09670 A3 2.09658 -0.00036 -0.00031 0.00000 -0.00025 2.09633 A4 2.10488 0.00018 0.00114 0.00000 0.00260 2.10748 A5 2.08824 -0.00018 -0.00110 0.00000 -0.00183 2.08641 A6 2.09004 0.00000 -0.00003 0.00000 -0.00076 2.08928 A7 2.09231 -0.00138 -0.00397 0.00000 -0.00577 2.08654 A8 2.03987 0.00195 0.00173 0.00000 -0.00422 2.03565 A9 2.15015 -0.00058 0.00261 0.00000 0.01054 2.16069 A10 2.07948 -0.00001 0.00285 0.00000 0.00286 2.08234 A11 2.13690 0.00120 -0.00933 0.00000 -0.00548 2.13142 A12 2.06622 -0.00117 0.00673 0.00000 0.00303 2.06925 A13 2.10723 0.00011 -0.00115 0.00000 -0.00026 2.10697 A14 2.08836 -0.00001 0.00050 0.00000 0.00006 2.08842 A15 2.08759 -0.00010 0.00065 0.00000 0.00021 2.08780 A16 2.09310 0.00060 0.00021 0.00000 -0.00021 2.09289 A17 2.09476 -0.00033 0.00001 0.00000 0.00022 2.09498 A18 2.09532 -0.00026 -0.00022 0.00000 -0.00001 2.09532 A19 2.01745 -0.00095 0.04862 0.00000 0.06077 2.07821 A20 1.92605 -0.00140 0.00877 0.00000 0.00786 1.93390 A21 1.87925 0.00084 0.00059 0.00000 0.00150 1.88075 A22 1.64063 0.00221 0.02252 0.00000 0.02852 1.66915 A23 1.97468 -0.00078 0.02724 0.00000 0.03984 2.01453 A24 1.90791 0.00104 0.01335 0.00000 0.01091 1.91882 A25 1.96732 0.00049 -0.01402 0.00000 -0.01750 1.94982 A26 1.89946 -0.00009 -0.02659 0.00000 -0.03013 1.86933 A27 1.79808 -0.00021 -0.00099 0.00000 -0.00520 1.79288 A28 1.91294 -0.00056 -0.00128 0.00000 -0.00044 1.91249 A29 1.96912 0.00022 -0.01847 0.00000 -0.01661 1.95252 A30 1.94614 -0.00038 0.00418 0.00000 0.00340 1.94953 A31 1.91146 -0.00031 0.00809 0.00000 0.00792 1.91939 A32 1.91204 0.00033 -0.00022 0.00000 -0.00137 1.91067 A33 1.86579 -0.00005 0.00726 0.00000 0.00730 1.87310 A34 1.85400 0.00019 0.00030 0.00000 0.00054 1.85453 D1 0.00387 0.00010 0.00185 0.00000 0.00175 0.00563 D2 -3.13120 0.00011 0.00040 0.00000 0.00012 -3.13108 D3 3.14120 0.00001 0.00116 0.00000 0.00120 -3.14078 D4 0.00613 0.00002 -0.00030 0.00000 -0.00043 0.00570 D5 -0.00418 -0.00010 0.00102 0.00000 0.00114 -0.00304 D6 3.13969 -0.00018 -0.00160 0.00000 -0.00152 3.13817 D7 -3.14151 -0.00001 0.00172 0.00000 0.00169 -3.13982 D8 0.00236 -0.00009 -0.00091 0.00000 -0.00097 0.00139 D9 -0.00026 0.00007 -0.00323 0.00000 -0.00333 -0.00359 D10 -3.09883 0.00039 -0.02020 0.00000 -0.02087 -3.11970 D11 3.13481 0.00006 -0.00177 0.00000 -0.00170 3.13311 D12 0.03624 0.00038 -0.01875 0.00000 -0.01923 0.01700 D13 -0.00301 -0.00022 0.00173 0.00000 0.00201 -0.00100 D14 3.10128 0.00004 0.01850 0.00000 0.01892 3.12020 D15 3.09272 -0.00051 0.01983 0.00000 0.02046 3.11318 D16 -0.08618 -0.00024 0.03659 0.00000 0.03737 -0.04881 D17 -2.88177 0.00005 -0.20449 0.00000 -0.20375 -3.08552 D18 1.28171 -0.00005 -0.19914 0.00000 -0.20038 1.08134 D19 -0.85024 -0.00041 -0.19728 0.00000 -0.19567 -1.04591 D20 0.30440 0.00041 -0.22206 0.00000 -0.22164 0.08276 D21 -1.81530 0.00030 -0.21672 0.00000 -0.21827 -2.03358 D22 2.33593 -0.00006 -0.21486 0.00000 -0.21356 2.12236 D23 0.00271 0.00023 0.00111 0.00000 0.00085 0.00356 D24 -3.14153 0.00026 0.00366 0.00000 0.00358 -3.13795 D25 -3.10310 -0.00008 -0.01498 0.00000 -0.01527 -3.11836 D26 0.03585 -0.00004 -0.01244 0.00000 -0.01254 0.02330 D27 0.46046 -0.00087 0.08581 0.00000 0.08701 0.54747 D28 2.62090 -0.00056 0.07500 0.00000 0.07539 2.69628 D29 -1.61538 -0.00074 0.08320 0.00000 0.08314 -1.53224 D30 -2.71817 -0.00058 0.10245 0.00000 0.10380 -2.61437 D31 -0.55773 -0.00027 0.09165 0.00000 0.09217 -0.46556 D32 1.48918 -0.00046 0.09985 0.00000 0.09993 1.58911 D33 0.00089 -0.00006 -0.00250 0.00000 -0.00244 -0.00155 D34 3.14021 0.00002 0.00012 0.00000 0.00022 3.14043 D35 -3.13806 -0.00010 -0.00505 0.00000 -0.00516 3.13996 D36 0.00126 -0.00002 -0.00242 0.00000 -0.00250 -0.00124 D37 -0.73575 -0.00268 -0.14957 0.00000 -0.14850 -0.88425 D38 1.19320 -0.00113 -0.13661 0.00000 -0.13263 1.06057 D39 -0.97685 0.00141 0.26740 0.00000 0.26530 -0.71154 D40 1.14761 0.00216 0.28274 0.00000 0.28370 1.43131 D41 -3.10617 0.00137 0.27019 0.00000 0.26837 -2.83780 D42 1.09227 -0.00024 -0.02540 0.00000 -0.02563 1.06664 D43 -1.08688 -0.00015 -0.01766 0.00000 -0.01715 -1.10403 D44 -3.08873 -0.00052 -0.02181 0.00000 -0.02099 -3.10972 D45 -0.87724 0.00026 -0.04385 0.00000 -0.04539 -0.92263 D46 -3.05639 0.00034 -0.03612 0.00000 -0.03691 -3.09330 D47 1.22494 -0.00002 -0.04026 0.00000 -0.04074 1.18420 Item Value Threshold Converged? Maximum Force 0.005179 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.431066 0.001800 NO RMS Displacement 0.092976 0.001200 NO Predicted change in Energy=-8.229027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.189162 1.122811 2.309465 2 6 0 0.841525 1.478553 2.325429 3 6 0 -0.112650 0.710690 1.635867 4 6 0 0.298828 -0.425356 0.919472 5 6 0 1.662472 -0.773889 0.904375 6 6 0 2.600905 -0.007807 1.593840 7 1 0 2.919346 1.724186 2.847552 8 1 0 0.526250 2.364882 2.875463 9 1 0 1.988145 -1.651382 0.348098 10 1 0 3.652809 -0.287971 1.575674 11 8 0 -1.588129 0.656454 -1.374000 12 8 0 -2.493277 0.359419 1.043827 13 16 0 -2.096039 -0.347464 -0.439678 14 6 0 -1.536604 1.195235 1.691324 15 1 0 -1.613103 2.202216 1.224960 16 1 0 -1.915713 1.238406 2.734480 17 6 0 -0.667383 -1.295654 0.190265 18 1 0 -0.183619 -1.831962 -0.645948 19 1 0 -1.063567 -2.075999 0.871877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393891 0.000000 3 C 2.433498 1.405545 0.000000 4 C 2.811097 2.428190 1.404684 0.000000 5 C 2.418503 2.786906 2.426956 1.407561 0.000000 6 C 1.399983 2.416590 2.807381 2.434888 1.393880 7 H 1.088283 2.156453 3.418824 3.899377 3.405298 8 H 2.151364 1.089731 2.163594 3.415121 3.876606 9 H 3.403457 3.875703 3.413367 2.164117 1.088807 10 H 2.161254 3.403830 3.896104 3.420331 2.155968 11 O 5.296539 4.501648 3.352503 3.160843 4.219393 12 O 4.910177 3.743777 2.478163 2.902962 4.309767 13 S 5.299287 4.428254 3.059643 2.754767 4.014315 14 C 3.777389 2.477469 1.505159 2.567270 3.838075 15 H 4.098595 2.785663 2.155192 3.263883 4.437270 16 H 4.128438 2.797741 2.176344 3.311578 4.494667 17 C 4.301144 3.812080 2.534347 1.490881 2.492071 18 H 4.805751 4.565031 3.417133 2.159128 2.632693 19 H 4.783230 4.286843 3.041967 2.140796 3.021230 6 7 8 9 10 6 C 0.000000 7 H 2.161713 0.000000 8 H 3.402412 2.477535 0.000000 9 H 2.151438 4.302193 4.965389 0.000000 10 H 1.088725 2.490867 4.301448 2.477284 0.000000 11 O 5.176612 6.267287 5.044527 4.591456 6.087687 12 O 5.136931 5.866217 4.061319 4.960898 6.202931 13 S 5.129507 6.344423 5.022288 4.359055 6.092162 14 C 4.309964 4.633804 2.650590 4.725605 5.398451 15 H 4.772645 4.837811 2.706926 5.346783 5.835568 16 H 4.822235 4.860717 2.692955 5.411636 5.889066 17 C 3.782893 5.389364 4.694100 2.683894 4.647455 18 H 4.012202 5.871893 5.524287 2.395266 4.694432 19 H 4.269309 5.848786 5.124773 3.125315 5.092796 11 12 13 14 15 11 O 0.000000 12 O 2.598732 0.000000 13 S 1.462458 1.690641 0.000000 14 C 3.112739 1.425856 2.689620 0.000000 15 H 3.024003 2.050223 3.083036 1.112366 0.000000 16 H 4.162401 1.991107 3.552855 1.110749 1.816357 17 C 2.665600 2.608012 1.826732 3.035334 3.768299 18 H 2.948715 3.604443 2.429739 4.056763 4.671007 19 H 3.575671 2.829293 2.402917 3.405323 4.327791 16 17 18 19 16 H 0.000000 17 C 3.801687 0.000000 18 H 4.884117 1.104945 0.000000 19 H 3.896245 1.109277 1.771342 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 -3.027980 0.514459 0.313743 2 6 0 -1.896804 1.317180 0.175855 3 6 0 -0.648764 0.752343 -0.138650 4 6 0 -0.541132 -0.637516 -0.311404 5 6 0 -1.687568 -1.440900 -0.164820 6 6 0 -2.921572 -0.871143 0.144230 7 1 0 -3.989520 0.962527 0.556710 8 1 0 -1.981650 2.394230 0.318257 9 1 0 -1.609929 -2.519211 -0.294119 10 1 0 -3.801552 -1.502728 0.254046 11 8 0 2.060500 -0.396405 1.467446 12 8 0 1.754156 1.111606 -0.626704 13 16 0 2.183968 -0.394338 0.010211 14 6 0 0.515746 1.700925 -0.236693 15 1 0 0.684270 2.197385 0.744370 16 1 0 0.353663 2.471019 -1.020559 17 6 0 0.747943 -1.294058 -0.671908 18 1 0 0.778715 -2.346100 -0.335506 19 1 0 0.866053 -1.317060 -1.774639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0953381 0.7517448 0.6299903 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 343.6706774544 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 0.020360 -0.005106 -0.000469 Ang= 2.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.015922 0.004033 0.000053 Ang= -1.88 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) = -0.778714325524E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 0.000086161 -0.000025158 -0.000074715 2 6 0.000510789 0.000215122 0.000049198 3 6 -0.000368212 -0.000160037 0.000467467 4 6 -0.000454209 -0.001371358 -0.000377284 5 6 0.000263087 -0.000202109 0.000098740 6 6 -0.000168064 -0.000062444 0.000087776 7 1 -0.000000236 -0.000039208 0.000019232 8 1 0.000039526 -0.000027618 0.000109428 9 1 0.000035863 0.000085921 -0.000067719 10 1 0.000022483 0.000062332 -0.000073089 11 8 -0.000563612 0.000124794 0.000042892 12 8 -0.001380389 -0.000572031 -0.001035596 13 16 0.001503665 0.000224053 0.002123960 14 6 0.001154236 0.000941648 -0.001497345 15 1 -0.000544767 0.000315462 0.000381807 16 1 -0.000292632 -0.000384361 -0.000232581 17 6 -0.000300755 0.000916563 0.000334821 18 1 0.000150843 0.000043598 -0.000452961 19 1 0.000306224 -0.000085168 0.000095968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123960 RMS 0.000596289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001454645 RMS 0.000351600 Search for a local minimum. Step number 18 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 15 18 ITU= 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00737 0.01312 0.01437 0.01649 Eigenvalues --- 0.02084 0.02088 0.02113 0.02117 0.02119 Eigenvalues --- 0.02135 0.04396 0.05639 0.06150 0.06814 Eigenvalues --- 0.07140 0.09905 0.11020 0.11495 0.12160 Eigenvalues --- 0.14043 0.16000 0.16006 0.16009 0.16040 Eigenvalues --- 0.19264 0.20808 0.21779 0.22003 0.22842 Eigenvalues --- 0.24052 0.24875 0.27205 0.31777 0.32196 Eigenvalues --- 0.32880 0.33409 0.33927 0.34859 0.34922 Eigenvalues --- 0.35008 0.35025 0.35651 0.38439 0.41554 Eigenvalues --- 0.43541 0.45377 0.46059 0.47671 0.51764 Eigenvalues --- 0.58235 RFO step: Lambda=-9.30833390D-05 EMin= 3.00881481D-04 Quartic linear search produced a step of -0.01195. Iteration 1 RMS(Cart)= 0.02452516 RMS(Int)= 0.00038978 Iteration 2 RMS(Cart)= 0.00049007 RMS(Int)= 0.00007600 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 0.00008 0.00001 -0.00016 -0.00014 2.63393 R2 2.64558 -0.00005 -0.00002 0.00016 0.00018 2.64577 R3 2.05656 -0.00001 0.00000 -0.00002 -0.00002 2.05654 R4 2.65610 0.00058 -0.00001 0.00065 0.00062 2.65672 R5 2.05929 0.00002 0.00000 -0.00002 -0.00002 2.05927 R6 2.65447 0.00060 0.00005 0.00006 0.00005 2.65451 R7 2.84434 0.00077 -0.00001 0.00062 0.00055 2.84489 R8 2.65991 0.00020 -0.00003 0.00070 0.00066 2.66056 R9 2.81736 -0.00114 -0.00011 -0.00148 -0.00156 2.81580 R10 2.63405 -0.00012 0.00000 -0.00039 -0.00037 2.63368 R11 2.05755 -0.00002 0.00000 -0.00003 -0.00003 2.05751 R12 2.05739 0.00001 0.00000 0.00005 0.00006 2.05745 R13 2.76364 -0.00014 -0.00004 0.00082 0.00078 2.76442 R14 3.19485 -0.00145 -0.00018 -0.00374 -0.00389 3.19096 R15 2.69448 0.00044 0.00013 0.00114 0.00125 2.69572 R16 3.45202 -0.00062 0.00003 -0.00197 -0.00189 3.45013 R17 2.10207 0.00016 -0.00003 0.00057 0.00054 2.10261 R18 2.09901 -0.00013 0.00002 -0.00078 -0.00076 2.09825 R19 2.08804 0.00039 0.00000 0.00113 0.00112 2.08917 R20 2.09623 0.00001 -0.00003 0.00049 0.00046 2.09669 A1 2.09014 0.00012 0.00002 -0.00014 -0.00012 2.09003 A2 2.09670 -0.00004 -0.00001 0.00021 0.00020 2.09690 A3 2.09633 -0.00008 -0.00001 -0.00007 -0.00008 2.09625 A4 2.10748 0.00003 0.00000 0.00019 0.00014 2.10763 A5 2.08641 -0.00008 -0.00001 -0.00018 -0.00017 2.08625 A6 2.08928 0.00005 0.00001 -0.00001 0.00003 2.08930 A7 2.08654 -0.00038 -0.00004 -0.00001 0.00000 2.08654 A8 2.03565 0.00045 0.00010 0.00001 0.00032 2.03597 A9 2.16069 -0.00008 -0.00005 -0.00013 -0.00046 2.16023 A10 2.08234 0.00015 0.00004 -0.00048 -0.00041 2.08192 A11 2.13142 -0.00015 -0.00019 0.00345 0.00307 2.13449 A12 2.06925 0.00000 0.00015 -0.00297 -0.00265 2.06660 A13 2.10697 -0.00004 -0.00003 0.00041 0.00034 2.10731 A14 2.08842 0.00005 0.00001 -0.00015 -0.00011 2.08831 A15 2.08780 -0.00001 0.00002 -0.00027 -0.00023 2.08756 A16 2.09289 0.00011 0.00001 0.00001 0.00003 2.09291 A17 2.09498 -0.00007 0.00000 -0.00014 -0.00015 2.09483 A18 2.09532 -0.00004 -0.00001 0.00014 0.00012 2.09544 A19 2.07821 -0.00088 0.00061 -0.01382 -0.01347 2.06474 A20 1.93390 -0.00027 0.00015 -0.00217 -0.00199 1.93192 A21 1.88075 0.00058 0.00000 0.00109 0.00107 1.88182 A22 1.66915 0.00095 0.00028 0.00323 0.00331 1.67246 A23 2.01453 0.00006 0.00027 -0.00562 -0.00573 2.00880 A24 1.91882 0.00064 0.00024 0.00486 0.00516 1.92397 A25 1.94982 0.00004 -0.00018 0.00090 0.00080 1.95061 A26 1.86933 0.00005 -0.00037 0.00884 0.00861 1.87794 A27 1.79288 -0.00067 0.00004 -0.00831 -0.00819 1.78468 A28 1.91249 -0.00023 -0.00003 -0.00108 -0.00113 1.91137 A29 1.95252 -0.00001 -0.00031 0.00689 0.00642 1.95894 A30 1.94953 -0.00014 0.00007 -0.00228 -0.00215 1.94738 A31 1.91939 -0.00004 0.00013 -0.00324 -0.00309 1.91630 A32 1.91067 0.00012 0.00001 -0.00282 -0.00274 1.90794 A33 1.87310 0.00001 0.00011 0.00032 0.00046 1.87356 A34 1.85453 0.00005 0.00000 0.00090 0.00088 1.85542 D1 0.00563 0.00005 0.00003 0.00013 0.00016 0.00579 D2 -3.13108 0.00006 0.00001 -0.00051 -0.00050 -3.13158 D3 -3.14078 0.00000 0.00002 -0.00002 0.00000 -3.14078 D4 0.00570 0.00001 0.00000 -0.00066 -0.00066 0.00503 D5 -0.00304 -0.00005 0.00001 -0.00190 -0.00189 -0.00492 D6 3.13817 -0.00011 -0.00003 -0.00304 -0.00307 3.13510 D7 -3.13982 0.00000 0.00003 -0.00175 -0.00172 -3.14154 D8 0.00139 -0.00006 -0.00001 -0.00289 -0.00290 -0.00151 D9 -0.00359 0.00004 -0.00005 0.00306 0.00301 -0.00058 D10 -3.11970 0.00021 -0.00030 0.00853 0.00825 -3.11145 D11 3.13311 0.00004 -0.00003 0.00370 0.00367 3.13678 D12 0.01700 0.00021 -0.00028 0.00917 0.00891 0.02591 D13 -0.00100 -0.00014 0.00002 -0.00443 -0.00441 -0.00541 D14 3.12020 0.00005 0.00028 -0.00431 -0.00402 3.11618 D15 3.11318 -0.00031 0.00030 -0.01032 -0.01003 3.10315 D16 -0.04881 -0.00012 0.00056 -0.01020 -0.00964 -0.05845 D17 -3.08552 0.00044 -0.00317 0.05512 0.05195 -3.03357 D18 1.08134 -0.00017 -0.00307 0.04371 0.04070 1.12204 D19 -1.04591 -0.00036 -0.00307 0.04110 0.03799 -1.00791 D20 0.08276 0.00062 -0.00344 0.06085 0.05742 0.14018 D21 -2.03358 0.00001 -0.00333 0.04944 0.04618 -1.98740 D22 2.12236 -0.00018 -0.00334 0.04683 0.04347 2.16583 D23 0.00356 0.00014 0.00002 0.00271 0.00273 0.00630 D24 -3.13795 0.00015 0.00006 0.00441 0.00447 -3.13348 D25 -3.11836 -0.00004 -0.00023 0.00252 0.00229 -3.11607 D26 0.02330 -0.00002 -0.00019 0.00422 0.00403 0.02733 D27 0.54747 -0.00049 0.00131 -0.03196 -0.03070 0.51677 D28 2.69628 -0.00043 0.00116 -0.03225 -0.03113 2.66515 D29 -1.53224 -0.00047 0.00129 -0.03463 -0.03333 -1.56557 D30 -2.61437 -0.00030 0.00157 -0.03182 -0.03028 -2.64466 D31 -0.46556 -0.00024 0.00141 -0.03211 -0.03072 -0.49628 D32 1.58911 -0.00028 0.00154 -0.03448 -0.03292 1.55619 D33 -0.00155 -0.00004 -0.00004 0.00047 0.00043 -0.00112 D34 3.14043 0.00001 0.00000 0.00161 0.00161 -3.14115 D35 3.13996 -0.00006 -0.00008 -0.00123 -0.00130 3.13866 D36 -0.00124 0.00000 -0.00004 -0.00009 -0.00012 -0.00136 D37 -0.88425 -0.00087 -0.00233 0.02059 0.01823 -0.86602 D38 1.06057 0.00013 -0.00216 0.02268 0.02038 1.08094 D39 -0.71154 -0.00026 0.00416 -0.06288 -0.05863 -0.77017 D40 1.43131 0.00065 0.00436 -0.05361 -0.04923 1.38207 D41 -2.83780 0.00012 0.00420 -0.05504 -0.05080 -2.88860 D42 1.06664 -0.00005 -0.00039 0.02186 0.02146 1.08810 D43 -1.10403 0.00004 -0.00028 0.02200 0.02171 -1.08232 D44 -3.10972 -0.00009 -0.00035 0.02220 0.02182 -3.08789 D45 -0.92263 -0.00028 -0.00066 0.02266 0.02203 -0.90061 D46 -3.09330 -0.00019 -0.00055 0.02280 0.02228 -3.07102 D47 1.18420 -0.00032 -0.00062 0.02300 0.02239 1.20659 Item Value Threshold Converged? Maximum Force 0.001455 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.105011 0.001800 NO RMS Displacement 0.024523 0.001200 NO Predicted change in Energy=-4.609983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.189634 1.115417 2.321660 2 6 0 0.842987 1.474796 2.332622 3 6 0 -0.110178 0.712952 1.634371 4 6 0 0.301065 -0.422804 0.917334 5 6 0 1.664467 -0.773827 0.906108 6 6 0 2.601769 -0.012774 1.602250 7 1 0 2.918901 1.711958 2.866315 8 1 0 0.527471 2.358931 2.886012 9 1 0 1.990860 -1.648617 0.346044 10 1 0 3.653422 -0.294095 1.585657 11 8 0 -1.643698 0.649538 -1.358015 12 8 0 -2.491587 0.339434 1.075450 13 16 0 -2.115262 -0.362941 -0.413293 14 6 0 -1.531602 1.207136 1.675838 15 1 0 -1.610141 2.195903 1.171684 16 1 0 -1.908148 1.290762 2.717032 17 6 0 -0.660741 -1.291792 0.182445 18 1 0 -0.177629 -1.801647 -0.671293 19 1 0 -1.032232 -2.092965 0.854120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393818 0.000000 3 C 2.433820 1.405875 0.000000 4 C 2.811574 2.428499 1.404709 0.000000 5 C 2.418436 2.786768 2.426983 1.407909 0.000000 6 C 1.400079 2.416530 2.807555 2.435256 1.393683 7 H 1.088274 2.156500 3.419213 3.899846 3.405164 8 H 2.151187 1.089719 2.163897 3.415408 3.876462 9 H 3.403300 3.875539 3.413379 2.164346 1.088789 10 H 2.161273 3.403744 3.896306 3.420748 2.155892 11 O 5.333993 4.526086 3.363046 3.179502 4.253960 12 O 4.906018 3.740176 2.474473 2.899123 4.305904 13 S 5.310145 4.434925 3.061182 2.759128 4.024425 14 C 3.777975 2.478241 1.505451 2.567237 3.838171 15 H 4.114387 2.808133 2.159424 3.251928 4.428644 16 H 4.120544 2.783952 2.176859 3.325033 4.506168 17 C 4.300643 3.812934 2.535785 1.490057 2.489692 18 H 4.803224 4.560728 3.412308 2.157334 2.633994 19 H 4.777845 4.293172 3.054856 2.138016 3.002501 6 7 8 9 10 6 C 0.000000 7 H 2.161742 0.000000 8 H 3.402314 2.477478 0.000000 9 H 2.151104 4.301917 4.965217 0.000000 10 H 1.088756 2.490754 4.301283 2.476990 0.000000 11 O 5.217837 6.308011 5.064363 4.625510 6.133117 12 O 5.132625 5.862115 4.058475 4.957490 6.198613 13 S 5.141538 6.356401 5.027728 4.369186 6.105592 14 C 4.310261 4.634550 2.651591 4.725613 5.398731 15 H 4.775335 4.859856 2.744975 5.331906 5.837513 16 H 4.825070 4.847690 2.664917 5.428056 5.892609 17 C 3.780966 5.388831 4.695626 2.680499 4.645040 18 H 4.011748 5.869292 5.519239 2.400154 4.695049 19 H 4.253570 5.842758 5.136209 3.097527 5.072123 11 12 13 14 15 11 O 0.000000 12 O 2.595540 0.000000 13 S 1.462869 1.688581 0.000000 14 C 3.086705 1.426515 2.677736 0.000000 15 H 2.965088 2.057349 3.052046 1.112654 0.000000 16 H 4.133656 1.984998 3.546345 1.110344 1.815541 17 C 2.666080 2.609665 1.825733 3.038629 3.747529 18 H 2.937559 3.604128 2.427109 4.049080 4.629154 19 H 3.576137 2.845218 2.402555 3.437333 4.339264 16 17 18 19 16 H 0.000000 17 C 3.827498 0.000000 18 H 4.902901 1.105540 0.000000 19 H 3.960716 1.109519 1.772597 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 -3.034990 0.520651 0.300117 2 6 0 -1.900534 1.319373 0.166772 3 6 0 -0.650540 0.748935 -0.130887 4 6 0 -0.545251 -0.642198 -0.294804 5 6 0 -1.695256 -1.441591 -0.151047 6 6 0 -2.930259 -0.866657 0.143180 7 1 0 -3.997803 0.972879 0.529947 8 1 0 -1.984318 2.397801 0.298918 9 1 0 -1.618994 -2.521246 -0.269332 10 1 0 -3.812385 -1.495404 0.252362 11 8 0 2.095618 -0.370885 1.454891 12 8 0 1.742347 1.102459 -0.652545 13 16 0 2.187198 -0.392210 -0.004953 14 6 0 0.519624 1.692389 -0.214507 15 1 0 0.708237 2.160434 0.777137 16 1 0 0.355377 2.485683 -0.973831 17 6 0 0.741851 -1.307779 -0.642137 18 1 0 0.774917 -2.348254 -0.269931 19 1 0 0.848201 -1.367865 -1.744911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1099104 0.7487305 0.6272650 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 343.6210879032 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003563 -0.001463 0.000084 Ang= 0.44 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) = -0.779279554217E-01 A.U. after 15 cycles NFock= 14 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 0.000058650 -0.000082228 -0.000075547 2 6 0.000314611 0.000046799 -0.000017951 3 6 -0.000205208 0.000432734 0.000244180 4 6 0.000074990 -0.000689248 -0.000214175 5 6 0.000199854 -0.000150204 0.000140418 6 6 -0.000103043 0.000059957 0.000085568 7 1 -0.000006495 -0.000029435 0.000014408 8 1 0.000012366 -0.000005005 0.000042269 9 1 0.000014974 0.000012621 0.000003275 10 1 0.000005156 0.000028317 -0.000025166 11 8 -0.000343182 0.000246724 0.000186247 12 8 -0.000872107 0.000612636 -0.000847590 13 16 0.000759497 -0.000953484 0.000546872 14 6 0.000587710 0.000269210 -0.000289221 15 1 -0.000325360 -0.000281543 0.000196728 16 1 -0.000057434 0.000097278 0.000347525 17 6 -0.000374414 0.000519635 0.000073654 18 1 0.000079370 -0.000007360 -0.000359813 19 1 0.000180065 -0.000127404 -0.000051682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953484 RMS 0.000333929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667603 RMS 0.000183468 Search for a local minimum. Step number 19 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 18 19 DE= -5.65D-05 DEPred=-4.61D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.0376D-01 5.3792D-01 Trust test= 1.23D+00 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00483 0.01306 0.01447 0.01656 Eigenvalues --- 0.02083 0.02089 0.02106 0.02118 0.02119 Eigenvalues --- 0.02133 0.04418 0.04982 0.06690 0.06745 Eigenvalues --- 0.06951 0.09965 0.10842 0.11478 0.12139 Eigenvalues --- 0.13352 0.16000 0.16005 0.16006 0.16036 Eigenvalues --- 0.19256 0.20274 0.21884 0.22005 0.22807 Eigenvalues --- 0.23881 0.24801 0.26006 0.32046 0.32587 Eigenvalues --- 0.32846 0.33076 0.33713 0.34865 0.34920 Eigenvalues --- 0.35003 0.35015 0.35691 0.38412 0.41555 Eigenvalues --- 0.43184 0.45356 0.46074 0.47570 0.51830 Eigenvalues --- 0.58088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.27075798D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29295 -0.29295 Iteration 1 RMS(Cart)= 0.01609535 RMS(Int)= 0.00035140 Iteration 2 RMS(Cart)= 0.00037039 RMS(Int)= 0.00013252 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00013252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63393 0.00003 -0.00004 -0.00009 -0.00011 2.63382 R2 2.64577 -0.00012 0.00005 -0.00097 -0.00087 2.64490 R3 2.05654 -0.00001 0.00000 0.00001 0.00000 2.05654 R4 2.65672 0.00026 0.00018 0.00073 0.00088 2.65760 R5 2.05927 0.00001 -0.00001 0.00002 0.00001 2.05928 R6 2.65451 0.00067 0.00001 0.00268 0.00268 2.65720 R7 2.84489 0.00045 0.00016 0.00021 0.00030 2.84520 R8 2.66056 0.00018 0.00019 0.00088 0.00105 2.66162 R9 2.81580 -0.00011 -0.00046 -0.00449 -0.00485 2.81095 R10 2.63368 -0.00005 -0.00011 -0.00057 -0.00065 2.63303 R11 2.05751 -0.00001 -0.00001 -0.00010 -0.00011 2.05740 R12 2.05745 0.00000 0.00002 0.00019 0.00020 2.05765 R13 2.76442 -0.00006 0.00023 -0.00118 -0.00095 2.76347 R14 3.19096 -0.00014 -0.00114 -0.00875 -0.00993 3.18102 R15 2.69572 0.00052 0.00037 0.00603 0.00630 2.70202 R16 3.45013 -0.00031 -0.00055 -0.00279 -0.00328 3.44686 R17 2.10261 -0.00032 0.00016 -0.00172 -0.00156 2.10105 R18 2.09825 0.00035 -0.00022 0.00120 0.00098 2.09922 R19 2.08917 0.00032 0.00033 0.00192 0.00225 2.09142 R20 2.09669 0.00000 0.00013 0.00003 0.00017 2.09685 A1 2.09003 0.00010 -0.00003 0.00037 0.00034 2.09037 A2 2.09690 -0.00004 0.00006 -0.00015 -0.00009 2.09680 A3 2.09625 -0.00006 -0.00002 -0.00022 -0.00025 2.09601 A4 2.10763 0.00006 0.00004 0.00100 0.00098 2.10860 A5 2.08625 -0.00006 -0.00005 -0.00089 -0.00091 2.08534 A6 2.08930 -0.00001 0.00001 -0.00010 -0.00006 2.08924 A7 2.08654 -0.00025 0.00000 -0.00195 -0.00187 2.08467 A8 2.03597 0.00029 0.00009 -0.00038 -0.00002 2.03595 A9 2.16023 -0.00004 -0.00013 0.00253 0.00203 2.16226 A10 2.08192 0.00000 -0.00012 0.00037 0.00025 2.08217 A11 2.13449 -0.00003 0.00090 -0.00004 0.00066 2.13515 A12 2.06660 0.00002 -0.00078 -0.00022 -0.00082 2.06578 A13 2.10731 -0.00001 0.00010 0.00006 0.00012 2.10743 A14 2.08831 0.00002 -0.00003 0.00012 0.00011 2.08842 A15 2.08756 -0.00001 -0.00007 -0.00019 -0.00023 2.08733 A16 2.09291 0.00009 0.00001 0.00013 0.00016 2.09308 A17 2.09483 -0.00005 -0.00004 -0.00022 -0.00027 2.09456 A18 2.09544 -0.00004 0.00004 0.00008 0.00011 2.09555 A19 2.06474 -0.00016 -0.00395 0.01724 0.01250 2.07724 A20 1.93192 -0.00046 -0.00058 0.00023 -0.00039 1.93153 A21 1.88182 0.00030 0.00031 0.00103 0.00132 1.88314 A22 1.67246 0.00045 0.00097 0.01738 0.01794 1.69040 A23 2.00880 -0.00003 -0.00168 0.01211 0.00979 2.01859 A24 1.92397 0.00026 0.00151 0.00851 0.01011 1.93409 A25 1.95061 0.00001 0.00023 -0.00575 -0.00533 1.94528 A26 1.87794 -0.00017 0.00252 -0.00867 -0.00606 1.87188 A27 1.78468 0.00001 -0.00240 -0.00608 -0.00826 1.77642 A28 1.91137 -0.00012 -0.00033 -0.00172 -0.00210 1.90927 A29 1.95894 0.00008 0.00188 0.00039 0.00217 1.96111 A30 1.94738 -0.00002 -0.00063 -0.00071 -0.00126 1.94612 A31 1.91630 -0.00003 -0.00090 0.00158 0.00064 1.91694 A32 1.90794 -0.00001 -0.00080 -0.00473 -0.00549 1.90244 A33 1.87356 -0.00002 0.00013 0.00283 0.00298 1.87654 A34 1.85542 0.00000 0.00026 0.00080 0.00105 1.85647 D1 0.00579 0.00003 0.00005 0.00096 0.00101 0.00680 D2 -3.13158 0.00000 -0.00015 -0.00243 -0.00257 -3.13414 D3 -3.14078 0.00002 0.00000 0.00159 0.00158 -3.13920 D4 0.00503 0.00000 -0.00019 -0.00181 -0.00200 0.00304 D5 -0.00492 -0.00001 -0.00055 -0.00109 -0.00165 -0.00658 D6 3.13510 -0.00003 -0.00090 -0.00339 -0.00428 3.13082 D7 -3.14154 0.00000 -0.00050 -0.00172 -0.00222 3.13943 D8 -0.00151 -0.00003 -0.00085 -0.00401 -0.00485 -0.00637 D9 -0.00058 -0.00003 0.00088 0.00073 0.00161 0.00103 D10 -3.11145 0.00004 0.00242 -0.00612 -0.00368 -3.11513 D11 3.13678 0.00000 0.00107 0.00413 0.00520 -3.14121 D12 0.02591 0.00007 0.00261 -0.00272 -0.00009 0.02581 D13 -0.00541 0.00000 -0.00129 -0.00225 -0.00355 -0.00896 D14 3.11618 0.00008 -0.00118 0.00401 0.00280 3.11898 D15 3.10315 -0.00007 -0.00294 0.00505 0.00210 3.10525 D16 -0.05845 0.00001 -0.00282 0.01132 0.00846 -0.04999 D17 -3.03357 0.00004 0.01522 -0.04833 -0.03315 -3.06672 D18 1.12204 0.00007 0.01192 -0.05232 -0.04037 1.08167 D19 -1.00791 0.00004 0.01113 -0.05216 -0.04111 -1.04902 D20 0.14018 0.00011 0.01682 -0.05541 -0.03862 0.10155 D21 -1.98740 0.00015 0.01353 -0.05940 -0.04584 -2.03324 D22 2.16583 0.00012 0.01273 -0.05924 -0.04658 2.11925 D23 0.00630 0.00003 0.00080 0.00215 0.00295 0.00925 D24 -3.13348 0.00003 0.00131 0.00457 0.00587 -3.12761 D25 -3.11607 -0.00005 0.00067 -0.00388 -0.00317 -3.11924 D26 0.02733 -0.00005 0.00118 -0.00146 -0.00025 0.02708 D27 0.51677 -0.00026 -0.00899 0.00726 -0.00175 0.51502 D28 2.66515 -0.00024 -0.00912 0.00084 -0.00827 2.65688 D29 -1.56557 -0.00027 -0.00976 0.00239 -0.00733 -1.57290 D30 -2.64466 -0.00018 -0.00887 0.01348 0.00456 -2.64009 D31 -0.49628 -0.00016 -0.00900 0.00705 -0.00196 -0.49823 D32 1.55619 -0.00019 -0.00964 0.00861 -0.00102 1.55517 D33 -0.00112 -0.00002 0.00013 -0.00047 -0.00034 -0.00146 D34 -3.14115 0.00001 0.00047 0.00183 0.00230 -3.13885 D35 3.13866 -0.00003 -0.00038 -0.00289 -0.00325 3.13541 D36 -0.00136 0.00000 -0.00004 -0.00059 -0.00062 -0.00198 D37 -0.86602 -0.00060 0.00534 -0.06314 -0.05782 -0.92384 D38 1.08094 -0.00019 0.00597 -0.05418 -0.04837 1.03257 D39 -0.77017 0.00018 -0.01717 0.07881 0.06174 -0.70842 D40 1.38207 0.00037 -0.01442 0.09153 0.07703 1.45911 D41 -2.88860 0.00018 -0.01488 0.08347 0.06870 -2.81991 D42 1.08810 -0.00013 0.00629 0.01498 0.02133 1.10942 D43 -1.08232 -0.00015 0.00636 0.01910 0.02545 -1.05687 D44 -3.08789 -0.00013 0.00639 0.01905 0.02543 -3.06246 D45 -0.90061 0.00011 0.00645 0.00757 0.01417 -0.88644 D46 -3.07102 0.00009 0.00653 0.01168 0.01829 -3.05273 D47 1.20659 0.00011 0.00656 0.01164 0.01827 1.22486 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.081201 0.001800 NO RMS Displacement 0.016097 0.001200 NO Predicted change in Energy=-4.788662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.191669 1.116498 2.318523 2 6 0 0.845700 1.478184 2.329085 3 6 0 -0.110444 0.716381 1.633929 4 6 0 0.299794 -0.424372 0.921479 5 6 0 1.663651 -0.775826 0.909156 6 6 0 2.601990 -0.013498 1.601811 7 1 0 2.921958 1.712729 2.862150 8 1 0 0.532435 2.362851 2.882915 9 1 0 1.989548 -1.650440 0.348644 10 1 0 3.653963 -0.293870 1.582637 11 8 0 -1.642671 0.623628 -1.383905 12 8 0 -2.500513 0.371550 1.047224 13 16 0 -2.111587 -0.366222 -0.414970 14 6 0 -1.531545 1.211619 1.679559 15 1 0 -1.614279 2.218189 1.214654 16 1 0 -1.913785 1.254114 2.721720 17 6 0 -0.660110 -1.291975 0.187662 18 1 0 -0.175697 -1.799605 -0.668204 19 1 0 -1.030720 -2.094568 0.858274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393758 0.000000 3 C 2.434849 1.406342 0.000000 4 C 2.811620 2.428804 1.406128 0.000000 5 C 2.417852 2.786719 2.428866 1.408467 0.000000 6 C 1.399618 2.416319 2.809102 2.435524 1.393339 7 H 1.088275 2.156390 3.420044 3.899891 3.404472 8 H 2.150580 1.089724 2.164284 3.416134 3.876425 9 H 3.402532 3.875413 3.415226 2.164868 1.088730 10 H 2.160781 3.403484 3.897948 3.421201 2.155737 11 O 5.352855 4.550665 3.385800 3.191593 4.260090 12 O 4.918102 3.750326 2.485068 2.913936 4.321550 13 S 5.309280 4.435901 3.061795 2.757577 4.021630 14 C 3.778841 2.478756 1.505613 2.570010 3.840928 15 H 4.113088 2.800189 2.166273 3.276088 4.449975 16 H 4.127500 2.796269 2.173588 3.310304 4.494896 17 C 4.298134 3.811421 2.535214 1.487493 2.487333 18 H 4.798814 4.557510 3.410903 2.155098 2.630473 19 H 4.777768 4.295206 3.057774 2.136309 3.000217 6 7 8 9 10 6 C 0.000000 7 H 2.161179 0.000000 8 H 3.401665 2.476472 0.000000 9 H 2.150603 4.300931 4.965100 0.000000 10 H 1.088864 2.489864 4.300330 2.476550 0.000000 11 O 5.228534 6.328583 5.095267 4.622350 6.139748 12 O 5.146977 5.873322 4.066180 4.973641 6.213456 13 S 5.139030 6.355952 5.031376 4.364817 6.102232 14 C 4.311967 4.635010 2.652058 4.728722 5.400498 15 H 4.786151 4.852544 2.722573 5.357596 5.848096 16 H 4.822163 4.859471 2.690589 5.413310 5.890126 17 C 3.778308 5.386310 4.695136 2.678637 4.642563 18 H 4.007330 5.864756 5.517059 2.396772 4.690397 19 H 4.252091 5.842490 5.139184 3.094994 5.070845 11 12 13 14 15 11 O 0.000000 12 O 2.590333 0.000000 13 S 1.462368 1.683325 0.000000 14 C 3.121361 1.429847 2.685718 0.000000 15 H 3.048925 2.055120 3.095508 1.111829 0.000000 16 H 4.162592 1.981693 3.536020 1.110862 1.813943 17 C 2.665480 2.625499 1.823998 3.041897 3.779735 18 H 2.921694 3.614053 2.422062 4.051886 4.664476 19 H 3.576372 2.877105 2.403457 3.443284 4.366625 16 17 18 19 16 H 0.000000 17 C 3.804697 0.000000 18 H 4.882390 1.106730 0.000000 19 H 3.932671 1.109607 1.774317 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 -3.037565 0.515683 0.305259 2 6 0 -1.905370 1.317570 0.172318 3 6 0 -0.653704 0.752283 -0.130303 4 6 0 -0.546956 -0.639304 -0.301435 5 6 0 -1.695193 -1.441812 -0.155455 6 6 0 -2.930151 -0.870497 0.144335 7 1 0 -4.001175 0.965003 0.537447 8 1 0 -1.993045 2.395569 0.305475 9 1 0 -1.616632 -2.521239 -0.273773 10 1 0 -3.810206 -1.501665 0.257265 11 8 0 2.111034 -0.399216 1.448911 12 8 0 1.754994 1.118766 -0.619614 13 16 0 2.184096 -0.391130 -0.011608 14 6 0 0.512350 1.700738 -0.217611 15 1 0 0.684943 2.205524 0.757871 16 1 0 0.354884 2.466754 -1.006558 17 6 0 0.738418 -1.301748 -0.650171 18 1 0 0.773452 -2.342321 -0.274896 19 1 0 0.843045 -1.363424 -1.753111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1055399 0.7475909 0.6251611 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 343.3901363370 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003095 -0.000337 -0.000211 Ang= -0.36 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) = -0.779250429752E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-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 -0.000097618 0.000164082 0.000156063 2 6 -0.000269812 -0.000180302 0.000039561 3 6 -0.000267719 -0.000337080 -0.000710994 4 6 0.000966173 0.001315005 0.000656528 5 6 -0.000320854 0.000070007 0.000080351 6 6 0.000239637 -0.000037025 -0.000116468 7 1 0.000004339 0.000052154 -0.000001094 8 1 -0.000039469 0.000108041 -0.000102566 9 1 -0.000049996 -0.000108845 0.000080886 10 1 -0.000007397 -0.000057216 0.000052247 11 8 0.000325438 0.000256526 -0.000031053 12 8 0.001623739 0.000834000 0.000444286 13 16 -0.000979488 -0.000593949 -0.000798520 14 6 -0.000837869 -0.001056339 0.000178903 15 1 0.000254145 -0.000529045 -0.000221449 16 1 0.000174872 0.000484354 0.000634315 17 6 -0.000733481 -0.000136252 -0.000075645 18 1 -0.000057384 -0.000134099 -0.000044309 19 1 0.000072742 -0.000114018 -0.000221040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623739 RMS 0.000485002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001154910 RMS 0.000282900 Search for a local minimum. Step number 20 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 18 19 20 DE= 2.91D-06 DEPred=-4.79D-05 R=-6.08D-02 Trust test=-6.08D-02 RLast= 1.86D-01 DXMaxT set to 2.69D-01 ITU= -1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00549 0.01300 0.01450 0.01655 Eigenvalues --- 0.02085 0.02094 0.02113 0.02118 0.02119 Eigenvalues --- 0.02136 0.04495 0.05069 0.06664 0.06697 Eigenvalues --- 0.07128 0.09977 0.11179 0.11549 0.12187 Eigenvalues --- 0.13811 0.16000 0.16006 0.16007 0.16046 Eigenvalues --- 0.19634 0.20485 0.21999 0.22132 0.22824 Eigenvalues --- 0.23826 0.24893 0.26757 0.31976 0.32672 Eigenvalues --- 0.32868 0.33720 0.33874 0.34889 0.34922 Eigenvalues --- 0.35014 0.35022 0.36183 0.38571 0.41682 Eigenvalues --- 0.43872 0.45436 0.46072 0.49098 0.51953 Eigenvalues --- 0.58361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-1.67933933D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45474 0.92038 -0.37512 Iteration 1 RMS(Cart)= 0.03272236 RMS(Int)= 0.00081560 Iteration 2 RMS(Cart)= 0.00097483 RMS(Int)= 0.00012586 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00012586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63382 -0.00005 0.00001 -0.00015 -0.00011 2.63371 R2 2.64490 0.00020 0.00054 0.00000 0.00060 2.64550 R3 2.05654 0.00003 -0.00001 -0.00002 -0.00003 2.05652 R4 2.65760 -0.00025 -0.00025 0.00006 -0.00023 2.65737 R5 2.05928 0.00005 -0.00001 0.00005 0.00004 2.05932 R6 2.65720 -0.00081 -0.00145 0.00034 -0.00123 2.65597 R7 2.84520 -0.00080 0.00004 -0.00077 -0.00083 2.84436 R8 2.66162 -0.00020 -0.00033 0.00080 0.00044 2.66206 R9 2.81095 0.00115 0.00206 0.00115 0.00325 2.81420 R10 2.63303 0.00017 0.00021 -0.00010 0.00016 2.63319 R11 2.05740 0.00003 0.00005 0.00002 0.00006 2.05746 R12 2.05765 0.00001 -0.00009 0.00001 -0.00008 2.05758 R13 2.76347 0.00030 0.00081 -0.00009 0.00072 2.76419 R14 3.18102 0.00043 0.00395 0.00156 0.00558 3.18660 R15 2.70202 -0.00107 -0.00297 -0.00072 -0.00373 2.69829 R16 3.44686 0.00015 0.00108 -0.00210 -0.00094 3.44592 R17 2.10105 -0.00041 0.00105 -0.00099 0.00006 2.10111 R18 2.09922 0.00055 -0.00082 0.00126 0.00044 2.09966 R19 2.09142 0.00007 -0.00081 0.00138 0.00058 2.09200 R20 2.09685 -0.00008 0.00008 0.00077 0.00085 2.09771 A1 2.09037 -0.00015 -0.00023 -0.00004 -0.00026 2.09011 A2 2.09680 0.00004 0.00012 0.00004 0.00016 2.09696 A3 2.09601 0.00010 0.00010 0.00000 0.00010 2.09611 A4 2.10860 0.00002 -0.00048 0.00003 -0.00054 2.10806 A5 2.08534 0.00004 0.00043 -0.00002 0.00046 2.08580 A6 2.08924 -0.00006 0.00004 -0.00001 0.00008 2.08933 A7 2.08467 0.00022 0.00102 0.00038 0.00150 2.08617 A8 2.03595 -0.00047 0.00013 -0.00023 0.00028 2.03623 A9 2.16226 0.00026 -0.00128 -0.00017 -0.00194 2.16033 A10 2.08217 0.00004 -0.00029 -0.00072 -0.00098 2.08120 A11 2.13515 -0.00027 0.00079 0.00235 0.00281 2.13796 A12 2.06578 0.00023 -0.00054 -0.00167 -0.00192 2.06386 A13 2.10743 0.00002 0.00007 0.00027 0.00026 2.10769 A14 2.08842 -0.00005 -0.00010 -0.00001 -0.00008 2.08834 A15 2.08733 0.00003 0.00004 -0.00025 -0.00017 2.08715 A16 2.09308 -0.00015 -0.00008 0.00008 0.00002 2.09310 A17 2.09456 0.00009 0.00009 -0.00013 -0.00005 2.09451 A18 2.09555 0.00006 -0.00001 0.00005 0.00003 2.09557 A19 2.07724 0.00064 -0.01187 -0.00345 -0.01568 2.06156 A20 1.93153 -0.00007 -0.00053 -0.00517 -0.00561 1.92592 A21 1.88314 -0.00019 -0.00032 -0.00065 -0.00104 1.88209 A22 1.69040 -0.00061 -0.00854 0.00361 -0.00519 1.68521 A23 2.01859 0.00006 -0.00749 -0.00142 -0.00953 2.00906 A24 1.93409 -0.00032 -0.00358 -0.00150 -0.00497 1.92912 A25 1.94528 -0.00017 0.00321 0.00209 0.00544 1.95072 A26 1.87188 -0.00018 0.00653 0.00045 0.00718 1.87906 A27 1.77642 0.00057 0.00143 0.00101 0.00262 1.77905 A28 1.90927 0.00010 0.00072 -0.00045 0.00024 1.90951 A29 1.96111 0.00006 0.00122 0.00668 0.00764 1.96875 A30 1.94612 0.00011 -0.00012 -0.00184 -0.00190 1.94423 A31 1.91694 0.00000 -0.00151 -0.00124 -0.00266 1.91428 A32 1.90244 -0.00014 0.00197 -0.00276 -0.00066 1.90178 A33 1.87654 0.00007 -0.00145 -0.00096 -0.00238 1.87416 A34 1.85647 -0.00012 -0.00024 -0.00024 -0.00052 1.85595 D1 0.00680 -0.00003 -0.00049 -0.00023 -0.00071 0.00609 D2 -3.13414 -0.00002 0.00121 -0.00164 -0.00041 -3.13455 D3 -3.13920 0.00001 -0.00086 0.00088 0.00002 -3.13919 D4 0.00304 0.00002 0.00084 -0.00053 0.00032 0.00335 D5 -0.00658 0.00006 0.00019 -0.00012 0.00006 -0.00651 D6 3.13082 0.00008 0.00119 -0.00025 0.00093 3.13174 D7 3.13943 0.00003 0.00057 -0.00123 -0.00066 3.13877 D8 -0.00637 0.00005 0.00156 -0.00136 0.00020 -0.00617 D9 0.00103 -0.00008 0.00025 0.00011 0.00037 0.00140 D10 -3.11513 -0.00016 0.00510 0.00107 0.00621 -3.10892 D11 -3.14121 -0.00009 -0.00146 0.00153 0.00007 -3.14114 D12 0.02581 -0.00017 0.00339 0.00249 0.00591 0.03172 D13 -0.00896 0.00015 0.00028 0.00035 0.00062 -0.00835 D14 3.11898 0.00007 -0.00304 -0.00273 -0.00577 3.11321 D15 3.10525 0.00022 -0.00491 -0.00068 -0.00562 3.09962 D16 -0.04999 0.00014 -0.00823 -0.00376 -0.01201 -0.06200 D17 -3.06672 -0.00028 0.03756 0.03027 0.06780 -2.99891 D18 1.08167 0.00018 0.03728 0.03196 0.06931 1.15098 D19 -1.04902 0.00038 0.03667 0.03214 0.06873 -0.98029 D20 0.10155 -0.00036 0.04260 0.03127 0.07386 0.17541 D21 -2.03324 0.00009 0.04232 0.03296 0.07536 -1.95788 D22 2.11925 0.00030 0.04170 0.03314 0.07479 2.19404 D23 0.00925 -0.00012 -0.00058 -0.00070 -0.00127 0.00798 D24 -3.12761 -0.00014 -0.00153 -0.00077 -0.00228 -3.12989 D25 -3.11924 -0.00004 0.00259 0.00222 0.00481 -3.11443 D26 0.02708 -0.00006 0.00165 0.00216 0.00379 0.03088 D27 0.51502 0.00015 -0.01056 -0.02264 -0.03329 0.48173 D28 2.65688 0.00010 -0.00717 -0.02272 -0.02996 2.62692 D29 -1.57290 0.00002 -0.00850 -0.02493 -0.03344 -1.60634 D30 -2.64009 0.00007 -0.01385 -0.02568 -0.03961 -2.67970 D31 -0.49823 0.00002 -0.01046 -0.02576 -0.03628 -0.53451 D32 1.55517 -0.00005 -0.01179 -0.02797 -0.03975 1.51541 D33 -0.00146 0.00001 0.00034 0.00059 0.00093 -0.00053 D34 -3.13885 -0.00001 -0.00065 0.00072 0.00007 -3.13878 D35 3.13541 0.00003 0.00128 0.00065 0.00194 3.13734 D36 -0.00198 0.00001 0.00029 0.00078 0.00108 -0.00091 D37 -0.92384 0.00043 0.03836 0.00257 0.04085 -0.88299 D38 1.03257 -0.00008 0.03402 0.00204 0.03580 1.06837 D39 -0.70842 0.00009 -0.05566 -0.02735 -0.08291 -0.79134 D40 1.45911 -0.00043 -0.06047 -0.02997 -0.09046 1.36865 D41 -2.81991 -0.00013 -0.05651 -0.02986 -0.08631 -2.90622 D42 1.10942 -0.00010 -0.00358 0.01752 0.01391 1.12334 D43 -1.05687 -0.00019 -0.00573 0.01726 0.01151 -1.04535 D44 -3.06246 -0.00001 -0.00568 0.01945 0.01370 -3.04876 D45 -0.88644 0.00028 0.00054 0.02184 0.02239 -0.86405 D46 -3.05273 0.00019 -0.00162 0.02159 0.01999 -3.03274 D47 1.22486 0.00037 -0.00156 0.02377 0.02218 1.24704 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.148283 0.001800 NO RMS Displacement 0.032764 0.001200 NO Predicted change in Energy=-4.616102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.191094 1.108851 2.333357 2 6 0 0.846004 1.473689 2.337781 3 6 0 -0.106945 0.718139 1.631741 4 6 0 0.303505 -0.419069 0.915039 5 6 0 1.666635 -0.774441 0.910010 6 6 0 2.602835 -0.018436 1.612584 7 1 0 2.919493 1.699788 2.885211 8 1 0 0.530943 2.355729 2.894811 9 1 0 1.993544 -1.647793 0.348055 10 1 0 3.654024 -0.301889 1.598792 11 8 0 -1.707672 0.624546 -1.354369 12 8 0 -2.493502 0.337904 1.094870 13 16 0 -2.136382 -0.384730 -0.386278 14 6 0 -1.525621 1.219992 1.664035 15 1 0 -1.606352 2.195233 1.136186 16 1 0 -1.899784 1.331163 2.704310 17 6 0 -0.653805 -1.286442 0.174110 18 1 0 -0.171879 -1.764924 -0.700151 19 1 0 -0.996778 -2.111942 0.832249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393698 0.000000 3 C 2.434318 1.406222 0.000000 4 C 2.812323 2.429204 1.405479 0.000000 5 C 2.418216 2.786765 2.427813 1.408701 0.000000 6 C 1.399936 2.416362 2.808170 2.435979 1.393422 7 H 1.088261 2.156422 3.419670 3.900580 3.404832 8 H 2.150823 1.089744 2.164244 3.416245 3.876494 9 H 3.402872 3.875501 3.414314 2.165056 1.088763 10 H 2.161004 3.403493 3.896977 3.421583 2.155793 11 O 5.388345 4.568838 3.389387 3.206896 4.297735 12 O 4.906491 3.739938 2.475574 2.903204 4.310247 13 S 5.324871 4.446217 3.067138 2.765439 4.036729 14 C 3.778137 2.478488 1.505172 2.567726 3.838856 15 H 4.127232 2.824625 2.162314 3.245155 4.425219 16 H 4.113674 2.773807 2.177263 3.334558 4.513582 17 C 4.300376 3.814344 2.538127 1.489213 2.487597 18 H 4.800458 4.555626 3.406983 2.155494 2.637007 19 H 4.773821 4.303397 3.072515 2.136214 2.981396 6 7 8 9 10 6 C 0.000000 7 H 2.161515 0.000000 8 H 3.401986 2.476998 0.000000 9 H 2.150598 4.301260 4.965215 0.000000 10 H 1.088822 2.490205 4.300725 2.476488 0.000000 11 O 5.272259 6.367169 5.105285 4.664845 6.190899 12 O 5.134945 5.861788 4.056930 4.963296 6.201238 13 S 5.156530 6.372576 5.038878 4.380738 6.121778 14 C 4.310511 4.634707 2.652201 4.726576 5.398991 15 H 4.779597 4.877276 2.772464 5.324401 5.841334 16 H 4.825646 4.836738 2.644704 5.439128 5.893540 17 C 3.779253 5.388515 4.698006 2.677553 4.642893 18 H 4.012231 5.866483 5.513392 2.408633 4.697142 19 H 4.236615 5.837903 5.152493 3.064622 5.049143 11 12 13 14 15 11 O 0.000000 12 O 2.588140 0.000000 13 S 1.462747 1.686278 0.000000 14 C 3.081957 1.427873 2.674312 0.000000 15 H 2.946216 2.058741 3.042209 1.111862 0.000000 16 H 4.124207 1.982261 3.542880 1.111093 1.814313 17 C 2.664349 2.621218 1.823500 3.043378 3.735638 18 H 2.914829 3.610252 2.421307 4.041252 4.594854 19 H 3.574219 2.882863 2.401410 3.474670 4.360701 16 17 18 19 16 H 0.000000 17 C 3.847886 0.000000 18 H 4.915461 1.107036 0.000000 19 H 4.021816 1.110058 1.774579 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 -3.045097 0.522833 0.288328 2 6 0 -1.908689 1.319674 0.161773 3 6 0 -0.655784 0.746819 -0.120231 4 6 0 -0.550500 -0.645842 -0.277660 5 6 0 -1.703580 -1.443166 -0.139392 6 6 0 -2.940223 -0.865343 0.140716 7 1 0 -4.009994 0.977317 0.504502 8 1 0 -1.993771 2.399195 0.283993 9 1 0 -1.627640 -2.523719 -0.249142 10 1 0 -3.823730 -1.492615 0.247856 11 8 0 2.145522 -0.358597 1.434980 12 8 0 1.733650 1.105011 -0.659461 13 16 0 2.191572 -0.389471 -0.026717 14 6 0 0.516248 1.688316 -0.194154 15 1 0 0.717462 2.139426 0.801963 16 1 0 0.349457 2.496249 -0.938433 17 6 0 0.735533 -1.318269 -0.611900 18 1 0 0.773809 -2.344717 -0.199022 19 1 0 0.828438 -1.421045 -1.713279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1239494 0.7442520 0.6225429 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 343.4037129188 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004923 -0.001527 -0.000192 Ang= 0.59 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) = -0.779754559421E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 0.000000222 -0.000023584 0.000047685 2 6 -0.000000530 -0.000196920 0.000023546 3 6 0.000055270 -0.000060178 -0.000323955 4 6 0.000646263 0.000391328 0.000309143 5 6 -0.000340536 0.000038489 0.000071835 6 6 0.000051990 0.000094606 -0.000054328 7 1 0.000008877 0.000031981 -0.000019320 8 1 -0.000016063 0.000068717 -0.000095797 9 1 -0.000051087 -0.000059885 0.000065281 10 1 -0.000014333 -0.000044007 0.000040930 11 8 0.000132067 0.000456621 -0.000184972 12 8 0.000310737 0.000714708 -0.000161224 13 16 -0.000472906 -0.001002005 -0.000268998 14 6 -0.000517010 -0.000356980 0.000592894 15 1 -0.000001624 -0.000185760 -0.000086120 16 1 0.000240671 0.000289381 0.000283002 17 6 -0.000213479 -0.000129075 -0.000026271 18 1 -0.000002242 -0.000009514 0.000025474 19 1 0.000183714 -0.000017924 -0.000238805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002005 RMS 0.000276110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493625 RMS 0.000141149 Search for a local minimum. Step number 21 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 17 18 19 20 21 DE= -5.04D-05 DEPred=-4.62D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 4.5233D-01 7.7540D-01 Trust test= 1.09D+00 RLast= 2.58D-01 DXMaxT set to 4.52D-01 ITU= 1 -1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00051 0.00554 0.01271 0.01451 0.01647 Eigenvalues --- 0.02085 0.02093 0.02116 0.02119 0.02127 Eigenvalues --- 0.02147 0.04510 0.05077 0.06491 0.06734 Eigenvalues --- 0.07124 0.10067 0.11310 0.11486 0.12098 Eigenvalues --- 0.14324 0.16001 0.16006 0.16006 0.16060 Eigenvalues --- 0.19658 0.20504 0.21999 0.22080 0.22815 Eigenvalues --- 0.23819 0.24912 0.26950 0.31964 0.32714 Eigenvalues --- 0.32869 0.33654 0.34062 0.34888 0.34922 Eigenvalues --- 0.35015 0.35031 0.36164 0.38683 0.41681 Eigenvalues --- 0.44031 0.45439 0.46102 0.48808 0.53618 Eigenvalues --- 0.58598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-4.43405582D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86726 -0.39344 -0.73976 0.26594 Iteration 1 RMS(Cart)= 0.02404745 RMS(Int)= 0.00035159 Iteration 2 RMS(Cart)= 0.00042165 RMS(Int)= 0.00010575 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63371 -0.00002 -0.00011 -0.00003 -0.00012 2.63359 R2 2.64550 -0.00005 0.00006 -0.00006 0.00005 2.64555 R3 2.05652 0.00001 -0.00002 0.00003 0.00002 2.05653 R4 2.65737 -0.00007 0.00006 0.00001 0.00004 2.65741 R5 2.05932 0.00001 0.00004 0.00003 0.00008 2.05939 R6 2.65597 -0.00019 0.00019 -0.00069 -0.00056 2.65541 R7 2.84436 0.00007 -0.00073 0.00069 -0.00007 2.84429 R8 2.66206 -0.00032 0.00071 -0.00094 -0.00026 2.66180 R9 2.81420 0.00043 0.00094 -0.00005 0.00091 2.81511 R10 2.63319 0.00003 -0.00007 -0.00011 -0.00016 2.63303 R11 2.05746 0.00000 0.00001 -0.00003 -0.00002 2.05745 R12 2.05758 0.00000 0.00001 -0.00002 -0.00001 2.05756 R13 2.76419 0.00048 -0.00003 0.00126 0.00122 2.76542 R14 3.18660 0.00049 0.00117 -0.00017 0.00103 3.18764 R15 2.69829 -0.00003 -0.00058 -0.00034 -0.00095 2.69734 R16 3.44592 0.00021 -0.00187 0.00087 -0.00097 3.44494 R17 2.10111 -0.00012 -0.00083 0.00071 -0.00012 2.10100 R18 2.09966 0.00021 0.00105 -0.00047 0.00057 2.10024 R19 2.09200 -0.00002 0.00127 -0.00014 0.00113 2.09312 R20 2.09771 -0.00019 0.00070 -0.00072 -0.00002 2.09768 A1 2.09011 -0.00007 -0.00003 -0.00030 -0.00032 2.08979 A2 2.09696 0.00003 0.00004 0.00016 0.00020 2.09716 A3 2.09611 0.00004 -0.00001 0.00014 0.00012 2.09623 A4 2.10806 0.00006 -0.00004 0.00030 0.00019 2.10825 A5 2.08580 0.00000 0.00001 0.00005 0.00009 2.08589 A6 2.08933 -0.00007 0.00004 -0.00035 -0.00028 2.08904 A7 2.08617 -0.00006 0.00042 -0.00035 0.00014 2.08631 A8 2.03623 -0.00008 0.00015 -0.00001 0.00042 2.03664 A9 2.16033 0.00015 -0.00059 0.00037 -0.00057 2.15975 A10 2.08120 0.00008 -0.00062 0.00029 -0.00029 2.08090 A11 2.13796 0.00000 0.00194 0.00135 0.00301 2.14097 A12 2.06386 -0.00008 -0.00135 -0.00163 -0.00275 2.06111 A13 2.10769 0.00005 0.00019 0.00028 0.00041 2.10810 A14 2.08834 -0.00007 0.00001 -0.00045 -0.00041 2.08793 A15 2.08715 0.00001 -0.00020 0.00016 -0.00001 2.08715 A16 2.09310 -0.00006 0.00009 -0.00021 -0.00011 2.09299 A17 2.09451 0.00004 -0.00013 0.00020 0.00006 2.09457 A18 2.09557 0.00002 0.00004 0.00002 0.00005 2.09562 A19 2.06156 0.00032 -0.00409 -0.00044 -0.00495 2.05661 A20 1.92592 -0.00023 -0.00452 -0.00146 -0.00592 1.92000 A21 1.88209 0.00001 -0.00056 -0.00036 -0.00095 1.88115 A22 1.68521 -0.00018 0.00312 0.00138 0.00415 1.68936 A23 2.00906 -0.00012 -0.00210 -0.00183 -0.00437 2.00469 A24 1.92912 -0.00005 -0.00089 0.00029 -0.00053 1.92859 A25 1.95072 -0.00013 0.00198 -0.00094 0.00119 1.95190 A26 1.87906 -0.00012 0.00107 0.00105 0.00222 1.88127 A27 1.77905 0.00045 0.00054 0.00172 0.00243 1.78148 A28 1.90951 0.00001 -0.00049 -0.00012 -0.00064 1.90887 A29 1.96875 0.00006 0.00594 0.00271 0.00839 1.97714 A30 1.94423 0.00001 -0.00167 -0.00190 -0.00348 1.94075 A31 1.91428 -0.00003 -0.00118 -0.00032 -0.00146 1.91282 A32 1.90178 -0.00001 -0.00245 -0.00021 -0.00253 1.89925 A33 1.87416 0.00006 -0.00077 0.00060 -0.00015 1.87401 A34 1.85595 -0.00008 -0.00019 -0.00101 -0.00123 1.85472 D1 0.00609 -0.00002 -0.00018 -0.00091 -0.00109 0.00500 D2 -3.13455 0.00001 -0.00144 0.00163 0.00021 -3.13434 D3 -3.13919 -0.00001 0.00076 -0.00149 -0.00073 -3.13992 D4 0.00335 0.00002 -0.00049 0.00105 0.00057 0.00392 D5 -0.00651 0.00003 -0.00022 0.00110 0.00087 -0.00564 D6 3.13174 0.00005 -0.00041 0.00197 0.00155 3.13329 D7 3.13877 0.00003 -0.00117 0.00168 0.00051 3.13928 D8 -0.00617 0.00005 -0.00136 0.00254 0.00119 -0.00498 D9 0.00140 -0.00005 0.00028 -0.00087 -0.00058 0.00082 D10 -3.10892 -0.00007 0.00145 -0.00128 0.00021 -3.10871 D11 -3.14114 -0.00007 0.00154 -0.00342 -0.00188 3.14016 D12 0.03172 -0.00010 0.00271 -0.00382 -0.00109 0.03063 D13 -0.00835 0.00009 0.00002 0.00243 0.00243 -0.00592 D14 3.11321 0.00007 -0.00260 0.00286 0.00022 3.11344 D15 3.09962 0.00011 -0.00122 0.00285 0.00160 3.10122 D16 -0.06200 0.00009 -0.00384 0.00329 -0.00061 -0.06260 D17 -2.99891 -0.00018 0.02928 0.00920 0.03843 -2.96048 D18 1.15098 0.00010 0.03016 0.00893 0.03912 1.19010 D19 -0.98029 0.00022 0.03002 0.00953 0.03949 -0.94081 D20 0.17541 -0.00021 0.03049 0.00879 0.03924 0.21465 D21 -1.95788 0.00008 0.03136 0.00852 0.03993 -1.91795 D22 2.19404 0.00019 0.03123 0.00912 0.04030 2.23433 D23 0.00798 -0.00007 -0.00043 -0.00226 -0.00267 0.00531 D24 -3.12989 -0.00008 -0.00038 -0.00265 -0.00303 -3.13292 D25 -3.11443 -0.00005 0.00206 -0.00270 -0.00063 -3.11506 D26 0.03088 -0.00006 0.00210 -0.00310 -0.00099 0.02989 D27 0.48173 -0.00001 -0.02154 -0.01307 -0.03469 0.44704 D28 2.62692 0.00002 -0.02162 -0.01278 -0.03445 2.59248 D29 -1.60634 -0.00010 -0.02361 -0.01537 -0.03897 -1.64531 D30 -2.67970 -0.00003 -0.02413 -0.01263 -0.03684 -2.71654 D31 -0.53451 0.00000 -0.02422 -0.01233 -0.03660 -0.57111 D32 1.51541 -0.00012 -0.02621 -0.01493 -0.04113 1.47429 D33 -0.00053 0.00001 0.00053 0.00049 0.00102 0.00048 D34 -3.13878 -0.00001 0.00072 -0.00037 0.00034 -3.13845 D35 3.13734 0.00002 0.00049 0.00088 0.00138 3.13872 D36 -0.00091 0.00000 0.00067 0.00002 0.00070 -0.00021 D37 -0.88299 -0.00002 0.00318 0.00056 0.00371 -0.87928 D38 1.06837 -0.00015 0.00271 0.00038 0.00289 1.07126 D39 -0.79134 0.00017 -0.02706 -0.00971 -0.03669 -0.82802 D40 1.36865 -0.00007 -0.02886 -0.00979 -0.03870 1.32996 D41 -2.90622 0.00009 -0.02879 -0.00875 -0.03746 -2.94367 D42 1.12334 -0.00009 0.01646 0.00967 0.02614 1.14948 D43 -1.04535 -0.00013 0.01627 0.01038 0.02664 -1.01872 D44 -3.04876 -0.00005 0.01813 0.01135 0.02942 -3.01934 D45 -0.86405 0.00023 0.02028 0.01080 0.03114 -0.83290 D46 -3.03274 0.00019 0.02008 0.01150 0.03164 -3.00110 D47 1.24704 0.00026 0.02194 0.01248 0.03442 1.28146 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.111338 0.001800 NO RMS Displacement 0.024028 0.001200 NO Predicted change in Energy=-1.053329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.191844 1.103680 2.343425 2 6 0 0.847978 1.472787 2.341648 3 6 0 -0.103927 0.721823 1.629295 4 6 0 0.306179 -0.414716 0.911920 5 6 0 1.667695 -0.775719 0.915034 6 6 0 2.603083 -0.024353 1.623477 7 1 0 2.919536 1.691470 2.899570 8 1 0 0.532948 2.355452 2.897784 9 1 0 1.993925 -1.650413 0.354796 10 1 0 3.653104 -0.312296 1.615469 11 8 0 -1.766590 0.612007 -1.341145 12 8 0 -2.490420 0.325458 1.122605 13 16 0 -2.156878 -0.402954 -0.361830 14 6 0 -1.521155 1.228020 1.654854 15 1 0 -1.603238 2.184278 1.093665 16 1 0 -1.888122 1.377330 2.693239 17 6 0 -0.647287 -1.280034 0.162710 18 1 0 -0.166127 -1.727731 -0.728863 19 1 0 -0.963191 -2.128720 0.804690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393635 0.000000 3 C 2.434412 1.406242 0.000000 4 C 2.812555 2.429060 1.405182 0.000000 5 C 2.418093 2.786205 2.427230 1.408565 0.000000 6 C 1.399965 2.416110 2.807973 2.436075 1.393338 7 H 1.088269 2.156490 3.419816 3.900821 3.404778 8 H 2.150856 1.089784 2.164121 3.415979 3.875975 9 H 3.402771 3.874939 3.413626 2.164676 1.088753 10 H 2.161062 3.403320 3.896778 3.421604 2.155741 11 O 5.430193 4.597811 3.405880 3.229060 4.337100 12 O 4.900983 3.734613 2.471678 2.900554 4.306460 13 S 5.338514 4.456047 3.073160 2.772946 4.049283 14 C 3.778353 2.478788 1.505132 2.567037 3.838107 15 H 4.139110 2.841151 2.161852 3.230119 4.415029 16 H 4.104068 2.760249 2.178306 3.346563 4.521224 17 C 4.300962 3.815967 2.540383 1.489694 2.485853 18 H 4.797486 4.549699 3.400750 2.153892 2.640384 19 H 4.771830 4.314328 3.089322 2.135559 2.960464 6 7 8 9 10 6 C 0.000000 7 H 2.161622 0.000000 8 H 3.401880 2.477231 0.000000 9 H 2.150510 4.301258 4.964696 0.000000 10 H 1.088816 2.490406 4.300766 2.476435 0.000000 11 O 5.318644 6.411605 5.127962 4.704916 6.242514 12 O 5.130011 5.855871 4.051283 4.960136 6.196171 13 S 5.171268 6.386965 5.046687 4.393049 6.137901 14 C 4.310308 4.635066 2.652418 4.725602 5.398804 15 H 4.780364 4.894858 2.801328 5.309460 5.842456 16 H 4.824938 4.822326 2.619188 5.450306 5.892505 17 C 3.778290 5.389106 4.700036 2.673963 4.641162 18 H 4.012920 5.863257 5.505785 2.417876 4.699562 19 H 4.221028 5.835919 5.169843 3.029145 5.026623 11 12 13 14 15 11 O 0.000000 12 O 2.583816 0.000000 13 S 1.463396 1.686826 0.000000 14 C 3.068504 1.427369 2.670436 0.000000 15 H 2.902933 2.059889 3.019726 1.111800 0.000000 16 H 4.108131 1.983958 3.546137 1.111397 1.814101 17 C 2.663501 2.626051 1.822986 3.046386 3.712408 18 H 2.900128 3.611905 2.419264 4.031708 4.548704 19 H 3.572344 2.908004 2.400818 3.507393 4.369796 16 17 18 19 16 H 0.000000 17 C 3.873607 0.000000 18 H 4.931273 1.107633 0.000000 19 H 4.088338 1.110045 1.774228 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 -3.052788 0.526221 0.277864 2 6 0 -1.913760 1.320154 0.157431 3 6 0 -0.659439 0.743683 -0.110664 4 6 0 -0.555022 -0.649674 -0.259633 5 6 0 -1.711144 -1.443780 -0.129888 6 6 0 -2.949184 -0.862746 0.136662 7 1 0 -4.018624 0.983415 0.483934 8 1 0 -1.997444 2.400367 0.274764 9 1 0 -1.636359 -2.524767 -0.235995 10 1 0 -3.834877 -1.487954 0.237576 11 8 0 2.185683 -0.336174 1.418784 12 8 0 1.719729 1.100805 -0.677423 13 16 0 2.197067 -0.387775 -0.043658 14 6 0 0.515308 1.682175 -0.178662 15 1 0 0.733410 2.106381 0.825619 16 1 0 0.341467 2.510568 -0.898903 17 6 0 0.731173 -1.330079 -0.578913 18 1 0 0.772114 -2.341029 -0.128187 19 1 0 0.813095 -1.475362 -1.676356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1378759 0.7405546 0.6190918 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 343.2881630495 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002904 -0.001593 -0.000300 Ang= 0.38 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) = -0.779957326861E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 0.000028616 -0.000037307 0.000024862 2 6 0.000001310 -0.000082176 -0.000042006 3 6 0.000111244 0.000066569 -0.000192113 4 6 0.000171326 0.000300606 0.000241616 5 6 -0.000098851 -0.000053965 0.000014604 6 6 0.000088398 0.000099274 0.000022635 7 1 -0.000000603 0.000019774 -0.000017773 8 1 -0.000006674 0.000024918 -0.000043170 9 1 0.000007902 -0.000054838 0.000029920 10 1 -0.000009819 -0.000033013 0.000029493 11 8 0.000101961 0.000204322 -0.000115481 12 8 0.000011730 0.000432196 0.000012332 13 16 -0.000256518 -0.000597286 -0.000237937 14 6 -0.000340310 -0.000123643 0.000633708 15 1 0.000004965 -0.000021110 -0.000065607 16 1 0.000173047 0.000092782 -0.000013751 17 6 -0.000056333 -0.000269001 -0.000142167 18 1 -0.000031679 0.000025742 0.000038110 19 1 0.000100290 0.000006156 -0.000177275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633708 RMS 0.000174306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477977 RMS 0.000091423 Search for a local minimum. Step number 22 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 17 18 19 20 21 22 DE= -2.03D-05 DEPred=-1.05D-05 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 7.6073D-01 4.9816D-01 Trust test= 1.93D+00 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 1 -1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00050 0.00445 0.01223 0.01450 0.01625 Eigenvalues --- 0.02084 0.02089 0.02115 0.02119 0.02120 Eigenvalues --- 0.02135 0.04407 0.05032 0.06070 0.06736 Eigenvalues --- 0.06993 0.10135 0.11180 0.11396 0.11996 Eigenvalues --- 0.13908 0.16000 0.16007 0.16020 0.16042 Eigenvalues --- 0.19282 0.20478 0.21957 0.22001 0.22812 Eigenvalues --- 0.23882 0.24916 0.26823 0.32023 0.32859 Eigenvalues --- 0.33082 0.33626 0.33875 0.34888 0.34923 Eigenvalues --- 0.35017 0.35060 0.36277 0.38483 0.41845 Eigenvalues --- 0.43645 0.45434 0.46097 0.48593 0.51820 Eigenvalues --- 0.58399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.29200856D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88638 -1.13414 0.25345 -0.16865 0.16296 Iteration 1 RMS(Cart)= 0.01233298 RMS(Int)= 0.00013504 Iteration 2 RMS(Cart)= 0.00010678 RMS(Int)= 0.00010106 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63359 0.00002 -0.00006 0.00004 -0.00003 2.63355 R2 2.64555 -0.00005 -0.00014 0.00001 -0.00017 2.64539 R3 2.05653 0.00000 0.00002 -0.00002 0.00000 2.05653 R4 2.65741 -0.00003 -0.00001 0.00000 0.00003 2.65744 R5 2.05939 0.00000 0.00006 0.00000 0.00006 2.05946 R6 2.65541 -0.00001 -0.00019 -0.00007 -0.00020 2.65521 R7 2.84429 0.00013 0.00005 0.00008 0.00024 2.84453 R8 2.66180 0.00001 -0.00044 0.00069 0.00027 2.66207 R9 2.81511 0.00036 0.00023 0.00103 0.00116 2.81627 R10 2.63303 0.00008 -0.00012 0.00029 0.00014 2.63317 R11 2.05745 0.00003 -0.00003 0.00017 0.00014 2.05759 R12 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 R13 2.76542 0.00025 0.00078 0.00009 0.00087 2.76628 R14 3.18764 0.00048 0.00011 0.00001 0.00011 3.18775 R15 2.69734 0.00011 -0.00009 -0.00022 -0.00021 2.69712 R16 3.44494 0.00015 -0.00034 0.00017 -0.00027 3.44468 R17 2.10100 0.00001 -0.00022 0.00037 0.00015 2.10115 R18 2.10024 -0.00006 0.00053 -0.00074 -0.00021 2.10003 R19 2.09312 -0.00005 0.00069 -0.00007 0.00062 2.09374 R20 2.09768 -0.00014 -0.00031 -0.00027 -0.00058 2.09711 A1 2.08979 -0.00002 -0.00020 -0.00001 -0.00021 2.08958 A2 2.09716 0.00000 0.00010 -0.00006 0.00004 2.09720 A3 2.09623 0.00002 0.00009 0.00007 0.00017 2.09640 A4 2.10825 0.00007 0.00028 0.00026 0.00061 2.10886 A5 2.08589 -0.00002 -0.00001 -0.00012 -0.00016 2.08573 A6 2.08904 -0.00005 -0.00028 -0.00014 -0.00045 2.08859 A7 2.08631 -0.00005 -0.00026 -0.00002 -0.00037 2.08594 A8 2.03664 -0.00003 0.00025 -0.00023 -0.00025 2.03639 A9 2.15975 0.00008 0.00006 0.00029 0.00071 2.16046 A10 2.08090 0.00001 0.00005 -0.00017 -0.00012 2.08078 A11 2.14097 0.00008 0.00147 0.00057 0.00219 2.14316 A12 2.06111 -0.00009 -0.00153 -0.00038 -0.00207 2.05904 A13 2.10810 0.00002 0.00025 0.00009 0.00037 2.10847 A14 2.08793 0.00000 -0.00032 0.00023 -0.00010 2.08783 A15 2.08715 -0.00002 0.00007 -0.00033 -0.00027 2.08688 A16 2.09299 -0.00004 -0.00010 -0.00014 -0.00026 2.09273 A17 2.09457 0.00003 0.00009 0.00012 0.00022 2.09479 A18 2.09562 0.00001 0.00002 0.00002 0.00005 2.09567 A19 2.05661 0.00015 0.00176 -0.00014 0.00208 2.05869 A20 1.92000 -0.00011 -0.00353 0.00042 -0.00315 1.91686 A21 1.88115 -0.00007 -0.00075 -0.00079 -0.00146 1.87969 A22 1.68936 -0.00004 0.00453 0.00072 0.00540 1.69476 A23 2.00469 -0.00008 -0.00052 -0.00051 -0.00047 2.00422 A24 1.92859 -0.00005 -0.00002 0.00010 -0.00003 1.92856 A25 1.95190 -0.00004 -0.00046 -0.00017 -0.00076 1.95114 A26 1.88127 -0.00005 -0.00125 0.00067 -0.00074 1.88053 A27 1.78148 0.00023 0.00279 -0.00026 0.00236 1.78384 A28 1.90887 0.00001 -0.00045 0.00019 -0.00023 1.90864 A29 1.97714 -0.00004 0.00451 -0.00006 0.00449 1.98163 A30 1.94075 0.00004 -0.00227 -0.00004 -0.00231 1.93844 A31 1.91282 0.00001 -0.00013 0.00063 0.00048 1.91329 A32 1.89925 0.00001 -0.00167 -0.00051 -0.00220 1.89706 A33 1.87401 0.00004 0.00040 0.00030 0.00068 1.87469 A34 1.85472 -0.00006 -0.00110 -0.00033 -0.00142 1.85330 D1 0.00500 -0.00001 -0.00081 0.00001 -0.00081 0.00420 D2 -3.13434 -0.00001 0.00035 -0.00126 -0.00091 -3.13526 D3 -3.13992 0.00000 -0.00064 0.00046 -0.00018 -3.14010 D4 0.00392 0.00000 0.00052 -0.00081 -0.00029 0.00363 D5 -0.00564 0.00003 0.00105 0.00101 0.00207 -0.00357 D6 3.13329 0.00004 0.00162 0.00089 0.00251 3.13580 D7 3.13928 0.00002 0.00089 0.00056 0.00145 3.14073 D8 -0.00498 0.00003 0.00145 0.00044 0.00189 -0.00309 D9 0.00082 -0.00004 -0.00108 -0.00136 -0.00245 -0.00163 D10 -3.10871 -0.00006 -0.00272 -0.00277 -0.00551 -3.11422 D11 3.14016 -0.00003 -0.00225 -0.00009 -0.00234 3.13783 D12 0.03063 -0.00006 -0.00388 -0.00150 -0.00540 0.02523 D13 -0.00592 0.00006 0.00270 0.00168 0.00438 -0.00154 D14 3.11344 0.00004 0.00230 0.00230 0.00461 3.11804 D15 3.10122 0.00008 0.00446 0.00319 0.00765 3.10887 D16 -0.06260 0.00007 0.00406 0.00381 0.00788 -0.05473 D17 -2.96048 -0.00012 0.00861 0.00101 0.00965 -2.95084 D18 1.19010 0.00005 0.01064 0.00041 0.01099 1.20109 D19 -0.94081 0.00009 0.01155 0.00022 0.01183 -0.92897 D20 0.21465 -0.00014 0.00690 -0.00047 0.00647 0.22112 D21 -1.91795 0.00003 0.00894 -0.00106 0.00781 -1.91013 D22 2.23433 0.00007 0.00984 -0.00125 0.00865 2.24299 D23 0.00531 -0.00004 -0.00248 -0.00068 -0.00316 0.00215 D24 -3.13292 -0.00005 -0.00281 -0.00095 -0.00377 -3.13670 D25 -3.11506 -0.00003 -0.00214 -0.00128 -0.00343 -3.11849 D26 0.02989 -0.00004 -0.00248 -0.00156 -0.00404 0.02585 D27 0.44704 -0.00002 -0.01750 -0.00496 -0.02244 0.42460 D28 2.59248 -0.00001 -0.01809 -0.00571 -0.02378 2.56869 D29 -1.64531 -0.00005 -0.02087 -0.00574 -0.02661 -1.67192 D30 -2.71654 -0.00003 -0.01788 -0.00435 -0.02220 -2.73874 D31 -0.57111 -0.00002 -0.01846 -0.00509 -0.02354 -0.59465 D32 1.47429 -0.00006 -0.02124 -0.00512 -0.02637 1.44792 D33 0.00048 0.00000 0.00060 -0.00068 -0.00008 0.00040 D34 -3.13845 -0.00001 0.00003 -0.00055 -0.00052 -3.13896 D35 3.13872 0.00001 0.00094 -0.00040 0.00053 3.13925 D36 -0.00021 0.00000 0.00037 -0.00027 0.00009 -0.00012 D37 -0.87928 0.00004 -0.01013 0.00094 -0.00912 -0.88840 D38 1.07126 -0.00008 -0.00990 0.00051 -0.00922 1.06204 D39 -0.82802 0.00015 -0.00207 -0.00130 -0.00347 -0.83149 D40 1.32996 -0.00001 -0.00343 -0.00101 -0.00440 1.32556 D41 -2.94367 0.00009 -0.00315 -0.00066 -0.00387 -2.94754 D42 1.14948 -0.00001 0.01635 0.00339 0.01975 1.16923 D43 -1.01872 -0.00004 0.01736 0.00386 0.02124 -0.99748 D44 -3.01934 0.00000 0.01927 0.00435 0.02364 -2.99570 D45 -0.83290 0.00014 0.01855 0.00286 0.02139 -0.81152 D46 -3.00110 0.00011 0.01956 0.00333 0.02288 -2.97822 D47 1.28146 0.00015 0.02147 0.00382 0.02528 1.30675 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.058354 0.001800 NO RMS Displacement 0.012332 0.001200 NO Predicted change in Energy=-7.536262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192893 1.102716 2.346245 2 6 0 0.849942 1.475019 2.339739 3 6 0 -0.102368 0.725071 1.626831 4 6 0 0.307174 -0.412519 0.911009 5 6 0 1.667528 -0.778300 0.920768 6 6 0 2.602999 -0.028636 1.631044 7 1 0 2.920479 1.690235 2.902817 8 1 0 0.535596 2.359828 2.892916 9 1 0 1.992857 -1.656002 0.364577 10 1 0 3.651879 -0.320819 1.628367 11 8 0 -1.797470 0.600962 -1.338979 12 8 0 -2.490394 0.324813 1.132304 13 16 0 -2.167417 -0.412866 -0.349959 14 6 0 -1.519550 1.231695 1.653922 15 1 0 -1.603938 2.182943 1.084464 16 1 0 -1.880968 1.390928 2.692663 17 6 0 -0.643551 -1.276209 0.155247 18 1 0 -0.162317 -1.704136 -0.746344 19 1 0 -0.944018 -2.139355 0.784710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393617 0.000000 3 C 2.434830 1.406256 0.000000 4 C 2.812788 2.428717 1.405076 0.000000 5 C 2.417895 2.785565 2.427176 1.408707 0.000000 6 C 1.399878 2.415872 2.808399 2.436520 1.393411 7 H 1.088270 2.156501 3.420130 3.901056 3.404713 8 H 2.150770 1.089819 2.163885 3.415558 3.875369 9 H 3.402580 3.874379 3.413614 2.164801 1.088829 10 H 2.161120 3.403224 3.897211 3.421997 2.155837 11 O 5.454872 4.615813 3.418304 3.243319 4.360623 12 O 4.900201 3.733460 2.471322 2.901554 4.306962 13 S 5.345915 4.461283 3.076854 2.777344 4.056488 14 C 3.778648 2.478718 1.505259 2.567543 3.838627 15 H 4.144263 2.845769 2.162005 3.227826 4.415683 16 H 4.098709 2.754904 2.177792 3.348832 4.520728 17 C 4.301764 3.817301 2.542354 1.490307 2.484959 18 H 4.794741 4.544844 3.396558 2.153025 2.642871 19 H 4.773848 4.324362 3.102012 2.136210 2.948077 6 7 8 9 10 6 C 0.000000 7 H 2.161647 0.000000 8 H 3.401652 2.477120 0.000000 9 H 2.150473 4.301215 4.964172 0.000000 10 H 1.088818 2.490684 4.300717 2.476335 0.000000 11 O 5.346172 6.437266 5.142542 4.728907 6.272975 12 O 5.129944 5.854626 4.049402 4.961106 6.196001 13 S 5.179660 6.394550 5.050777 4.400435 6.147068 14 C 4.310959 4.635068 2.651681 4.726331 5.399502 15 H 4.784157 4.900972 2.807025 5.309678 5.847073 16 H 4.821634 4.815355 2.611254 5.450714 5.888564 17 C 3.778162 5.389921 4.701700 2.671836 4.640428 18 H 4.013259 5.860184 5.499736 2.425125 4.701160 19 H 4.213401 5.838362 5.184249 3.005890 5.014090 11 12 13 14 15 11 O 0.000000 12 O 2.581403 0.000000 13 S 1.463855 1.686886 0.000000 14 C 3.071240 1.427256 2.672050 0.000000 15 H 2.900551 2.059306 3.018825 1.111880 0.000000 16 H 4.109154 1.985629 3.548700 1.111288 1.813928 17 C 2.662332 2.632250 1.822844 3.050079 3.708305 18 H 2.887632 3.614678 2.417629 4.027712 4.532055 19 H 3.570402 2.929884 2.401029 3.528561 4.382649 16 17 18 19 16 H 0.000000 17 C 3.883722 0.000000 18 H 4.935580 1.107959 0.000000 19 H 4.120807 1.109741 1.773302 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 -3.057075 0.526948 0.275162 2 6 0 -1.916690 1.319544 0.159044 3 6 0 -0.661760 0.742436 -0.104872 4 6 0 -0.557689 -0.651126 -0.251134 5 6 0 -1.715656 -1.443872 -0.128172 6 6 0 -2.954526 -0.861887 0.132769 7 1 0 -4.023069 0.985168 0.478197 8 1 0 -1.999674 2.399838 0.276446 9 1 0 -1.641790 -2.524853 -0.235745 10 1 0 -3.841459 -1.486245 0.227920 11 8 0 2.209492 -0.328669 1.409541 12 8 0 1.714336 1.101458 -0.681678 13 16 0 2.199942 -0.386729 -0.053130 14 6 0 0.512542 1.681501 -0.175416 15 1 0 0.736115 2.101538 0.829502 16 1 0 0.333502 2.512962 -0.890663 17 6 0 0.729060 -1.336424 -0.560423 18 1 0 0.771415 -2.336893 -0.086249 19 1 0 0.806018 -1.508869 -1.653979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1435044 0.7382453 0.6168054 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 343.1606736561 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001150 -0.000878 -0.000220 Ang= 0.17 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) = -0.780060555745E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 -0.000023862 0.000018377 0.000033576 2 6 0.000004352 0.000016153 0.000013508 3 6 0.000038700 -0.000120568 -0.000157901 4 6 -0.000115897 0.000120587 0.000088898 5 6 -0.000034721 -0.000021910 0.000021081 6 6 0.000004546 -0.000031272 -0.000048597 7 1 -0.000001253 0.000017289 -0.000015654 8 1 0.000004811 0.000021601 -0.000009905 9 1 0.000002622 0.000000547 0.000006703 10 1 -0.000014107 -0.000015931 0.000008344 11 8 0.000067397 -0.000082089 -0.000007558 12 8 0.000057957 0.000013860 0.000235690 13 16 -0.000067493 0.000095880 -0.000121293 14 6 -0.000074341 -0.000001981 0.000093453 15 1 0.000034417 0.000022973 -0.000024642 16 1 -0.000003993 -0.000049922 -0.000085010 17 6 0.000090181 -0.000070633 -0.000012040 18 1 0.000000817 0.000050150 0.000015852 19 1 0.000029868 0.000016888 -0.000034508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235690 RMS 0.000063544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143121 RMS 0.000036773 Search for a local minimum. Step number 23 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 17 18 19 20 21 22 23 DE= -1.03D-05 DEPred=-7.54D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 8.77D-02 DXNew= 8.3780D-01 2.6305D-01 Trust test= 1.37D+00 RLast= 8.77D-02 DXMaxT set to 4.98D-01 ITU= 1 1 1 -1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00039 0.00369 0.01161 0.01459 0.01621 Eigenvalues --- 0.02077 0.02088 0.02110 0.02119 0.02121 Eigenvalues --- 0.02133 0.04409 0.05277 0.06182 0.06720 Eigenvalues --- 0.06930 0.10174 0.10992 0.11431 0.12035 Eigenvalues --- 0.13414 0.16001 0.16010 0.16012 0.16043 Eigenvalues --- 0.19476 0.20533 0.21807 0.22002 0.22841 Eigenvalues --- 0.23988 0.24905 0.26178 0.32025 0.32836 Eigenvalues --- 0.32989 0.33248 0.33795 0.34900 0.34923 Eigenvalues --- 0.35016 0.35045 0.36796 0.38268 0.41902 Eigenvalues --- 0.43582 0.45438 0.46130 0.48360 0.51558 Eigenvalues --- 0.58472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.54511748D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03203 0.21234 -0.20918 -0.03489 -0.00030 Iteration 1 RMS(Cart)= 0.00861128 RMS(Int)= 0.00006944 Iteration 2 RMS(Cart)= 0.00005542 RMS(Int)= 0.00005375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63355 -0.00002 -0.00003 -0.00003 -0.00005 2.63351 R2 2.64539 0.00004 0.00003 0.00007 0.00012 2.64551 R3 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R4 2.65744 0.00002 0.00000 0.00011 0.00010 2.65754 R5 2.05946 0.00001 0.00002 0.00003 0.00005 2.05951 R6 2.65521 -0.00014 -0.00019 -0.00021 -0.00045 2.65476 R7 2.84453 -0.00003 -0.00004 0.00008 0.00002 2.84455 R8 2.66207 -0.00004 -0.00004 0.00006 0.00001 2.66208 R9 2.81627 -0.00007 0.00037 -0.00006 0.00030 2.81658 R10 2.63317 -0.00003 -0.00003 -0.00004 -0.00006 2.63311 R11 2.05759 0.00000 0.00000 0.00001 0.00002 2.05760 R12 2.05757 -0.00001 -0.00001 -0.00002 -0.00003 2.05754 R13 2.76628 -0.00003 0.00035 -0.00004 0.00031 2.76660 R14 3.18775 0.00014 0.00045 0.00005 0.00053 3.18828 R15 2.69712 -0.00008 -0.00037 -0.00004 -0.00041 2.69672 R16 3.44468 0.00002 -0.00028 0.00016 -0.00012 3.44456 R17 2.10115 0.00003 -0.00002 0.00015 0.00012 2.10127 R18 2.10003 -0.00009 0.00015 -0.00035 -0.00020 2.09983 R19 2.09374 -0.00003 0.00032 -0.00007 0.00025 2.09399 R20 2.09711 -0.00004 0.00001 -0.00017 -0.00016 2.09694 A1 2.08958 -0.00002 -0.00009 -0.00004 -0.00013 2.08945 A2 2.09720 0.00000 0.00005 -0.00002 0.00003 2.09723 A3 2.09640 0.00002 0.00004 0.00006 0.00010 2.09650 A4 2.10886 -0.00002 0.00005 0.00001 0.00002 2.10888 A5 2.08573 0.00000 0.00003 -0.00004 0.00001 2.08574 A6 2.08859 0.00001 -0.00008 0.00004 -0.00003 2.08857 A7 2.08594 0.00002 0.00007 0.00003 0.00014 2.08607 A8 2.03639 -0.00004 0.00010 -0.00008 0.00018 2.03657 A9 2.16046 0.00002 -0.00019 0.00005 -0.00031 2.16015 A10 2.08078 0.00002 -0.00011 -0.00003 -0.00011 2.08067 A11 2.14316 0.00006 0.00090 0.00056 0.00129 2.14446 A12 2.05904 -0.00008 -0.00081 -0.00052 -0.00118 2.05786 A13 2.10847 0.00000 0.00012 0.00005 0.00014 2.10861 A14 2.08783 0.00000 -0.00011 0.00005 -0.00004 2.08779 A15 2.08688 -0.00001 -0.00002 -0.00010 -0.00010 2.08678 A16 2.09273 -0.00001 -0.00003 -0.00002 -0.00005 2.09268 A17 2.09479 0.00002 0.00002 0.00008 0.00009 2.09488 A18 2.09567 -0.00001 0.00001 -0.00006 -0.00004 2.09562 A19 2.05869 -0.00005 -0.00169 -0.00056 -0.00241 2.05628 A20 1.91686 0.00006 -0.00174 0.00049 -0.00121 1.91565 A21 1.87969 -0.00010 -0.00031 -0.00061 -0.00093 1.87876 A22 1.69476 -0.00001 0.00101 0.00029 0.00112 1.69588 A23 2.00422 0.00000 -0.00142 -0.00059 -0.00220 2.00202 A24 1.92856 -0.00003 -0.00030 0.00012 -0.00015 1.92841 A25 1.95114 0.00003 0.00046 0.00014 0.00066 1.95180 A26 1.88053 0.00002 0.00077 0.00057 0.00139 1.88192 A27 1.78384 -0.00003 0.00076 -0.00045 0.00038 1.78422 A28 1.90864 0.00002 -0.00016 0.00021 0.00004 1.90868 A29 1.98163 -0.00005 0.00246 -0.00002 0.00227 1.98390 A30 1.93844 0.00000 -0.00099 -0.00038 -0.00131 1.93712 A31 1.91329 0.00001 -0.00044 0.00021 -0.00020 1.91309 A32 1.89706 0.00001 -0.00071 -0.00024 -0.00087 1.89618 A33 1.87469 0.00003 -0.00010 0.00037 0.00029 1.87498 A34 1.85330 0.00000 -0.00036 0.00009 -0.00029 1.85301 D1 0.00420 -0.00001 -0.00032 -0.00019 -0.00051 0.00369 D2 -3.13526 0.00000 0.00001 -0.00019 -0.00018 -3.13543 D3 -3.14010 -0.00001 -0.00018 -0.00030 -0.00049 -3.14059 D4 0.00363 0.00000 0.00014 -0.00030 -0.00016 0.00347 D5 -0.00357 0.00001 0.00028 0.00054 0.00082 -0.00275 D6 3.13580 0.00001 0.00049 0.00044 0.00093 3.13673 D7 3.14073 0.00001 0.00015 0.00065 0.00080 3.14153 D8 -0.00309 0.00001 0.00036 0.00055 0.00091 -0.00218 D9 -0.00163 -0.00001 -0.00021 -0.00055 -0.00075 -0.00238 D10 -3.11422 -0.00002 0.00009 -0.00095 -0.00084 -3.11506 D11 3.13783 -0.00002 -0.00053 -0.00055 -0.00108 3.13675 D12 0.02523 -0.00002 -0.00023 -0.00096 -0.00117 0.02406 D13 -0.00154 0.00002 0.00075 0.00093 0.00167 0.00013 D14 3.11804 0.00002 0.00000 0.00169 0.00168 3.11973 D15 3.10887 0.00003 0.00044 0.00136 0.00178 3.11065 D16 -0.05473 0.00003 -0.00032 0.00213 0.00179 -0.05294 D17 -2.95084 0.00000 0.01208 0.00134 0.01339 -2.93745 D18 1.20109 0.00000 0.01234 0.00092 0.01328 1.21437 D19 -0.92897 -0.00002 0.01243 0.00047 0.01287 -0.91610 D20 0.22112 -0.00001 0.01238 0.00091 0.01328 0.23440 D21 -1.91013 -0.00001 0.01265 0.00050 0.01317 -1.89696 D22 2.24299 -0.00003 0.01274 0.00004 0.01277 2.25575 D23 0.00215 -0.00002 -0.00080 -0.00059 -0.00137 0.00078 D24 -3.13670 -0.00001 -0.00094 -0.00024 -0.00117 -3.13787 D25 -3.11849 -0.00002 -0.00010 -0.00133 -0.00141 -3.11991 D26 0.02585 -0.00001 -0.00024 -0.00098 -0.00122 0.02463 D27 0.42460 0.00000 -0.01037 -0.00346 -0.01387 0.41073 D28 2.56869 -0.00002 -0.01024 -0.00408 -0.01435 2.55434 D29 -1.67192 -0.00001 -0.01155 -0.00406 -0.01561 -1.68754 D30 -2.73874 0.00000 -0.01111 -0.00270 -0.01385 -2.75259 D31 -0.59465 -0.00002 -0.01098 -0.00332 -0.01433 -0.60898 D32 1.44792 -0.00001 -0.01229 -0.00330 -0.01559 1.43233 D33 0.00040 0.00000 0.00028 -0.00015 0.00013 0.00053 D34 -3.13896 0.00000 0.00007 -0.00006 0.00001 -3.13895 D35 3.13925 -0.00001 0.00042 -0.00050 -0.00007 3.13918 D36 -0.00012 -0.00001 0.00021 -0.00040 -0.00019 -0.00030 D37 -0.88840 0.00012 0.00203 0.00145 0.00347 -0.88493 D38 1.06204 0.00002 0.00166 0.00104 0.00260 1.06464 D39 -0.83149 0.00000 -0.01198 -0.00222 -0.01415 -0.84564 D40 1.32556 -0.00002 -0.01276 -0.00203 -0.01480 1.31076 D41 -2.94754 -0.00001 -0.01229 -0.00178 -0.01404 -2.96158 D42 1.16923 0.00003 0.00752 0.00235 0.00987 1.17909 D43 -0.99748 0.00005 0.00760 0.00304 0.01063 -0.98684 D44 -2.99570 0.00003 0.00844 0.00286 0.01126 -2.98444 D45 -0.81152 -0.00001 0.00909 0.00187 0.01098 -0.80053 D46 -2.97822 0.00001 0.00917 0.00255 0.01175 -2.96647 D47 1.30675 -0.00001 0.01001 0.00237 0.01238 1.31913 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.036731 0.001800 NO RMS Displacement 0.008608 0.001200 NO Predicted change in Energy=-1.489496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193167 1.101299 2.349152 2 6 0 0.850741 1.475348 2.340206 3 6 0 -0.101356 0.726450 1.625807 4 6 0 0.307822 -0.411182 0.910306 5 6 0 1.667485 -0.779436 0.923428 6 6 0 2.602792 -0.031200 1.635364 7 1 0 2.920645 1.688247 2.906464 8 1 0 0.536622 2.360906 2.892366 9 1 0 1.992493 -1.657958 0.368330 10 1 0 3.651083 -0.325440 1.635161 11 8 0 -1.816907 0.597087 -1.332981 12 8 0 -2.488712 0.319457 1.143209 13 16 0 -2.174043 -0.418633 -0.340952 14 6 0 -1.518205 1.234132 1.651083 15 1 0 -1.603719 2.178449 1.070244 16 1 0 -1.877080 1.406043 2.688569 17 6 0 -0.641206 -1.273708 0.150774 18 1 0 -0.160451 -1.689090 -0.757080 19 1 0 -0.931817 -2.145401 0.772892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393592 0.000000 3 C 2.434867 1.406309 0.000000 4 C 2.812899 2.428656 1.404839 0.000000 5 C 2.417890 2.785387 2.426897 1.408711 0.000000 6 C 1.399943 2.415817 2.808299 2.436592 1.393380 7 H 1.088269 2.156496 3.420180 3.901165 3.404747 8 H 2.150775 1.089846 2.163940 3.415462 3.875218 9 H 3.402562 3.874210 3.413335 2.164788 1.088837 10 H 2.161223 3.403210 3.897096 3.422011 2.155768 11 O 5.467452 4.623851 3.422612 3.250142 4.373464 12 O 4.897506 3.731063 2.469414 2.899772 4.304630 13 S 5.349708 4.463753 3.078211 2.779453 4.060317 14 C 3.778786 2.478907 1.505270 2.567135 3.838301 15 H 4.148759 2.851584 2.161954 3.222694 4.412643 16 H 4.095727 2.750849 2.178189 3.352361 4.522829 17 C 4.301999 3.817961 2.543185 1.490468 2.484221 18 H 4.793169 4.541956 3.393593 2.152326 2.644415 19 H 4.774011 4.329412 3.108803 2.136143 2.940220 6 7 8 9 10 6 C 0.000000 7 H 2.161765 0.000000 8 H 3.401659 2.477143 0.000000 9 H 2.150391 4.301242 4.964029 0.000000 10 H 1.088803 2.490921 4.300800 2.476164 0.000000 11 O 5.360929 6.450421 5.148176 4.742491 6.289662 12 O 5.127239 5.851820 4.047185 4.959013 6.193140 13 S 5.184021 6.398477 5.052513 4.404433 6.151894 14 C 4.310907 4.635255 2.651927 4.725954 5.399449 15 H 4.785044 4.907329 2.816821 5.305040 5.848208 16 H 4.821220 4.810955 2.603700 5.453917 5.887978 17 C 3.777744 5.390157 4.702555 2.670459 4.639651 18 H 4.013465 5.858423 5.496075 2.429545 4.702144 19 H 4.207987 5.838703 5.191848 2.992133 5.005870 11 12 13 14 15 11 O 0.000000 12 O 2.580682 0.000000 13 S 1.464020 1.687166 0.000000 14 C 3.065891 1.427042 2.670198 0.000000 15 H 2.884727 2.060191 3.010246 1.111945 0.000000 16 H 4.102548 1.985673 3.549032 1.111181 1.813922 17 C 2.661518 2.633701 1.822783 3.051117 3.699898 18 H 2.881339 3.614714 2.416976 4.023428 4.514421 19 H 3.569220 2.938807 2.401146 3.540666 4.385836 16 17 18 19 16 H 0.000000 17 C 3.892153 0.000000 18 H 4.939551 1.108092 0.000000 19 H 4.144406 1.109655 1.773144 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 -3.059203 0.528363 0.271925 2 6 0 -1.917799 1.319816 0.158362 3 6 0 -0.662570 0.741341 -0.101391 4 6 0 -0.558980 -0.652279 -0.245153 5 6 0 -1.718165 -1.443823 -0.125934 6 6 0 -2.957403 -0.860693 0.130495 7 1 0 -4.025309 0.987564 0.472185 8 1 0 -2.000098 2.400292 0.274818 9 1 0 -1.644938 -2.524937 -0.232695 10 1 0 -3.845161 -1.484282 0.222760 11 8 0 2.221982 -0.320512 1.403968 12 8 0 1.709026 1.099201 -0.689166 13 16 0 2.201395 -0.386155 -0.058435 14 6 0 0.512754 1.679245 -0.170579 15 1 0 0.742626 2.090177 0.836752 16 1 0 0.331725 2.517090 -0.877663 17 6 0 0.727776 -1.340798 -0.547966 18 1 0 0.770900 -2.334348 -0.059227 19 1 0 0.801418 -1.529627 -1.638953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1481777 0.7371969 0.6158468 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 343.1366356234 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001089 -0.000502 -0.000057 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) = -0.780076305753E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 -0.000028813 0.000001533 0.000007587 2 6 0.000025057 0.000028616 -0.000001244 3 6 0.000048893 0.000035715 -0.000026515 4 6 -0.000184660 -0.000000137 0.000019973 5 6 0.000081129 -0.000025044 0.000009032 6 6 -0.000014978 -0.000017199 -0.000022396 7 1 -0.000001125 0.000001819 -0.000010820 8 1 0.000002415 -0.000003870 -0.000000819 9 1 0.000007035 0.000001071 0.000003393 10 1 -0.000005936 -0.000003305 0.000008139 11 8 0.000037018 -0.000083228 0.000005277 12 8 -0.000077966 -0.000024089 0.000145351 13 16 -0.000026755 0.000072446 -0.000083315 14 6 0.000042915 0.000065479 0.000062281 15 1 0.000009786 0.000022667 -0.000001139 16 1 -0.000016861 -0.000059365 -0.000069506 17 6 0.000108967 -0.000062190 -0.000035920 18 1 0.000005315 0.000038136 -0.000006923 19 1 -0.000011436 0.000010943 -0.000002436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184660 RMS 0.000049013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115512 RMS 0.000026255 Search for a local minimum. Step number 24 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 17 19 20 21 22 23 24 DE= -1.58D-06 DEPred=-1.49D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 8.3780D-01 1.8385D-01 Trust test= 1.06D+00 RLast= 6.13D-02 DXMaxT set to 4.98D-01 ITU= 1 1 1 1 -1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00038 0.00351 0.01089 0.01456 0.01627 Eigenvalues --- 0.02077 0.02089 0.02108 0.02119 0.02128 Eigenvalues --- 0.02134 0.04414 0.04968 0.06301 0.06705 Eigenvalues --- 0.07006 0.10205 0.11070 0.11448 0.12026 Eigenvalues --- 0.13398 0.16001 0.16002 0.16016 0.16048 Eigenvalues --- 0.19485 0.20444 0.21677 0.22003 0.22777 Eigenvalues --- 0.23765 0.24813 0.25774 0.32045 0.32654 Eigenvalues --- 0.32905 0.33174 0.33797 0.34906 0.34922 Eigenvalues --- 0.35011 0.35029 0.36222 0.38280 0.42157 Eigenvalues --- 0.43941 0.45446 0.46101 0.49672 0.51759 Eigenvalues --- 0.58760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.62853334D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97004 -0.83688 -0.38903 0.21100 0.04488 Iteration 1 RMS(Cart)= 0.00353116 RMS(Int)= 0.00005186 Iteration 2 RMS(Cart)= 0.00000900 RMS(Int)= 0.00005132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63351 -0.00002 -0.00001 -0.00011 -0.00013 2.63337 R2 2.64551 0.00001 0.00006 0.00001 0.00004 2.64555 R3 2.05653 -0.00001 0.00000 -0.00002 -0.00002 2.05651 R4 2.65754 0.00001 0.00010 -0.00002 0.00010 2.65764 R5 2.05951 0.00000 0.00004 -0.00003 0.00000 2.05951 R6 2.65476 0.00001 -0.00026 0.00010 -0.00012 2.65464 R7 2.84455 0.00000 0.00011 -0.00016 -0.00003 2.84452 R8 2.66208 0.00007 0.00009 0.00020 0.00030 2.66238 R9 2.81658 -0.00004 0.00007 0.00001 0.00008 2.81666 R10 2.63311 -0.00003 -0.00001 -0.00011 -0.00013 2.63298 R11 2.05760 0.00000 0.00004 -0.00002 0.00001 2.05762 R12 2.05754 0.00000 -0.00002 0.00000 -0.00002 2.05752 R13 2.76660 -0.00005 0.00007 -0.00005 0.00003 2.76662 R14 3.18828 0.00012 0.00001 -0.00002 -0.00003 3.18825 R15 2.69672 0.00005 -0.00001 0.00017 0.00017 2.69688 R16 3.44456 0.00002 0.00014 0.00014 0.00027 3.44483 R17 2.10127 0.00002 0.00017 -0.00012 0.00005 2.10132 R18 2.09983 -0.00007 -0.00039 0.00008 -0.00031 2.09952 R19 2.09399 -0.00001 0.00001 0.00013 0.00014 2.09413 R20 2.09694 -0.00001 -0.00027 0.00007 -0.00020 2.09674 A1 2.08945 0.00001 -0.00006 0.00005 -0.00002 2.08943 A2 2.09723 -0.00001 -0.00002 0.00003 0.00001 2.09724 A3 2.09650 -0.00001 0.00008 -0.00007 0.00001 2.09651 A4 2.10888 -0.00001 0.00007 -0.00008 0.00003 2.10891 A5 2.08574 0.00000 -0.00006 0.00007 0.00000 2.08573 A6 2.08857 0.00001 -0.00002 0.00001 -0.00003 2.08854 A7 2.08607 0.00001 -0.00002 0.00014 0.00009 2.08616 A8 2.03657 0.00000 0.00002 0.00003 -0.00010 2.03647 A9 2.16015 -0.00002 0.00003 -0.00016 0.00004 2.16020 A10 2.08067 -0.00002 0.00000 -0.00016 -0.00018 2.08049 A11 2.14446 0.00006 0.00065 0.00027 0.00107 2.14552 A12 2.05786 -0.00004 -0.00063 -0.00011 -0.00086 2.05699 A13 2.10861 -0.00001 0.00007 -0.00001 0.00009 2.10870 A14 2.08779 0.00001 0.00006 -0.00001 0.00003 2.08781 A15 2.08678 0.00000 -0.00012 0.00003 -0.00011 2.08667 A16 2.09268 0.00001 -0.00006 0.00006 0.00000 2.09267 A17 2.09488 -0.00001 0.00011 -0.00010 0.00001 2.09490 A18 2.09562 0.00000 -0.00005 0.00004 -0.00001 2.09561 A19 2.05628 -0.00005 -0.00009 -0.00005 0.00003 2.05630 A20 1.91565 0.00005 0.00018 0.00024 0.00038 1.91603 A21 1.87876 -0.00008 -0.00081 -0.00033 -0.00113 1.87763 A22 1.69588 0.00002 0.00097 0.00012 0.00125 1.69712 A23 2.00202 0.00001 -0.00065 -0.00006 -0.00051 2.00151 A24 1.92841 -0.00001 0.00021 0.00008 0.00025 1.92867 A25 1.95180 0.00003 -0.00001 0.00012 0.00004 1.95184 A26 1.88192 0.00001 0.00036 0.00003 0.00034 1.88226 A27 1.78422 -0.00005 -0.00005 -0.00024 -0.00037 1.78385 A28 1.90868 0.00001 0.00016 0.00006 0.00024 1.90892 A29 1.98390 -0.00004 0.00031 0.00021 0.00066 1.98456 A30 1.93712 0.00001 -0.00061 -0.00011 -0.00076 1.93636 A31 1.91309 0.00001 0.00037 0.00001 0.00034 1.91344 A32 1.89618 0.00001 -0.00046 -0.00014 -0.00067 1.89552 A33 1.87498 0.00000 0.00052 -0.00026 0.00024 1.87522 A34 1.85301 0.00001 -0.00013 0.00030 0.00018 1.85319 D1 0.00369 0.00000 -0.00029 0.00000 -0.00029 0.00341 D2 -3.13543 0.00000 -0.00033 -0.00017 -0.00050 -3.13594 D3 -3.14059 0.00000 -0.00031 0.00006 -0.00025 -3.14084 D4 0.00347 -0.00001 -0.00035 -0.00011 -0.00047 0.00300 D5 -0.00275 0.00000 0.00084 -0.00003 0.00082 -0.00194 D6 3.13673 0.00000 0.00080 0.00009 0.00089 3.13763 D7 3.14153 0.00000 0.00087 -0.00008 0.00078 -3.14088 D8 -0.00218 0.00001 0.00082 0.00004 0.00086 -0.00132 D9 -0.00238 0.00000 -0.00092 0.00012 -0.00080 -0.00318 D10 -3.11506 -0.00001 -0.00188 -0.00017 -0.00207 -3.11713 D11 3.13675 0.00000 -0.00088 0.00029 -0.00059 3.13616 D12 0.02406 -0.00001 -0.00184 0.00000 -0.00185 0.02221 D13 0.00013 0.00001 0.00155 -0.00022 0.00135 0.00148 D14 3.11973 0.00001 0.00245 0.00007 0.00253 3.12225 D15 3.11065 0.00001 0.00259 0.00010 0.00270 3.11336 D16 -0.05294 0.00002 0.00348 0.00038 0.00388 -0.04905 D17 -2.93745 0.00001 0.00139 0.00113 0.00256 -2.93490 D18 1.21437 -0.00001 0.00122 0.00107 0.00228 1.21665 D19 -0.91610 -0.00003 0.00088 0.00086 0.00177 -0.91433 D20 0.23440 0.00000 0.00039 0.00083 0.00123 0.23563 D21 -1.89696 -0.00001 0.00022 0.00076 0.00095 -1.89601 D22 2.25575 -0.00004 -0.00013 0.00055 0.00044 2.25620 D23 0.00078 0.00000 -0.00101 0.00020 -0.00083 -0.00005 D24 -3.13787 0.00000 -0.00076 0.00000 -0.00077 -3.13864 D25 -3.11991 -0.00001 -0.00188 -0.00008 -0.00197 -3.12188 D26 0.02463 -0.00001 -0.00163 -0.00028 -0.00191 0.02272 D27 0.41073 -0.00001 -0.00608 -0.00139 -0.00743 0.40330 D28 2.55434 -0.00002 -0.00693 -0.00150 -0.00840 2.54594 D29 -1.68754 0.00001 -0.00722 -0.00120 -0.00842 -1.69595 D30 -2.75259 -0.00001 -0.00518 -0.00111 -0.00625 -2.75884 D31 -0.60898 -0.00001 -0.00604 -0.00122 -0.00723 -0.61621 D32 1.43233 0.00001 -0.00633 -0.00092 -0.00725 1.42508 D33 0.00053 0.00000 -0.00019 -0.00007 -0.00026 0.00027 D34 -3.13895 0.00000 -0.00015 -0.00019 -0.00034 -3.13929 D35 3.13918 0.00000 -0.00044 0.00013 -0.00032 3.13886 D36 -0.00030 0.00000 -0.00040 0.00001 -0.00039 -0.00070 D37 -0.88493 0.00007 -0.00063 0.00016 -0.00045 -0.88538 D38 1.06464 0.00000 -0.00105 -0.00009 -0.00105 1.06359 D39 -0.84564 0.00001 -0.00108 -0.00091 -0.00203 -0.84767 D40 1.31076 0.00001 -0.00098 -0.00083 -0.00180 1.30896 D41 -2.96158 0.00000 -0.00067 -0.00086 -0.00157 -2.96315 D42 1.17909 0.00003 0.00489 0.00140 0.00628 1.18538 D43 -0.98684 0.00004 0.00581 0.00149 0.00731 -0.97953 D44 -2.98444 0.00002 0.00593 0.00135 0.00731 -2.97713 D45 -0.80053 0.00000 0.00453 0.00118 0.00569 -0.79485 D46 -2.96647 0.00000 0.00545 0.00128 0.00671 -2.95975 D47 1.31913 -0.00001 0.00557 0.00114 0.00671 1.32583 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.014599 0.001800 NO RMS Displacement 0.003531 0.001200 NO Predicted change in Energy=-3.015934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193429 1.101343 2.349380 2 6 0 0.851399 1.476509 2.339092 3 6 0 -0.100957 0.727476 1.625076 4 6 0 0.307682 -0.410874 0.910534 5 6 0 1.667082 -0.780634 0.925609 6 6 0 2.602455 -0.032673 1.637615 7 1 0 2.921096 1.688533 2.906170 8 1 0 0.537660 2.362954 2.890047 9 1 0 1.991785 -1.660146 0.371888 10 1 0 3.650340 -0.328313 1.639123 11 8 0 -1.823844 0.594216 -1.332083 12 8 0 -2.488457 0.318510 1.146615 13 16 0 -2.176591 -0.420649 -0.337590 14 6 0 -1.517825 1.235023 1.651172 15 1 0 -1.604502 2.178170 1.068557 16 1 0 -1.875528 1.408508 2.688626 17 6 0 -0.640085 -1.272655 0.148500 18 1 0 -0.159105 -1.681365 -0.762348 19 1 0 -0.926678 -2.148564 0.766358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393521 0.000000 3 C 2.434872 1.406361 0.000000 4 C 2.813027 2.428708 1.404777 0.000000 5 C 2.417851 2.785313 2.426852 1.408870 0.000000 6 C 1.399966 2.415761 2.808277 2.436733 1.393313 7 H 1.088259 2.156428 3.420181 3.901283 3.404697 8 H 2.150711 1.089847 2.163971 3.415477 3.875145 9 H 3.402493 3.874143 3.413325 2.164953 1.088844 10 H 2.161242 3.403147 3.897065 3.422136 2.155692 11 O 5.472553 4.627407 3.425039 3.253143 4.378807 12 O 4.896889 3.730629 2.469075 2.899333 4.304121 13 S 5.351013 4.464589 3.078718 2.780202 4.061906 14 C 3.778726 2.478865 1.505257 2.567099 3.838351 15 H 4.150222 2.852724 2.162146 3.222510 4.413413 16 H 4.094612 2.750078 2.178082 3.352338 4.522239 17 C 4.302155 3.818523 2.543906 1.490511 2.483747 18 H 4.791735 4.540068 3.392004 2.151876 2.644896 19 H 4.775240 4.333151 3.113007 2.136351 2.936695 6 7 8 9 10 6 C 0.000000 7 H 2.161785 0.000000 8 H 3.401617 2.477070 0.000000 9 H 2.150268 4.301146 4.963964 0.000000 10 H 1.088791 2.490958 4.300756 2.475978 0.000000 11 O 5.366956 6.455601 5.150875 4.748125 6.296492 12 O 5.126577 5.851176 4.046811 4.958614 6.192396 13 S 5.185677 6.399769 5.053043 4.406254 6.153783 14 C 4.310910 4.635160 2.651803 4.726090 5.399452 15 H 4.786454 4.908931 2.817947 5.305780 5.849903 16 H 4.820162 4.809713 2.602885 5.453441 5.886698 17 C 3.777444 5.390305 4.703277 2.669605 4.639125 18 H 4.013006 5.856780 5.493813 2.431721 4.702093 19 H 4.206050 5.840160 5.196934 2.985227 5.002411 11 12 13 14 15 11 O 0.000000 12 O 2.581021 0.000000 13 S 1.464034 1.687152 0.000000 14 C 3.066609 1.427129 2.670280 0.000000 15 H 2.884458 2.060535 3.009717 1.111971 0.000000 16 H 4.102663 1.985339 3.548864 1.111017 1.813962 17 C 2.660568 2.635246 1.822924 3.052359 3.699297 18 H 2.876495 3.615179 2.416625 4.022004 4.509701 19 H 3.568081 2.944521 2.401390 3.546971 4.389920 16 17 18 19 16 H 0.000000 17 C 3.894508 0.000000 18 H 4.939903 1.108165 0.000000 19 H 4.153094 1.109550 1.773242 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 -3.059950 0.528552 0.271638 2 6 0 -1.918283 1.319707 0.159519 3 6 0 -0.662966 0.741066 -0.099718 4 6 0 -0.559366 -0.652491 -0.243472 5 6 0 -1.719166 -1.443732 -0.126352 6 6 0 -2.958481 -0.860419 0.128924 7 1 0 -4.026026 0.987862 0.471735 8 1 0 -2.000386 2.400144 0.276499 9 1 0 -1.646271 -2.524806 -0.233806 10 1 0 -3.846601 -1.483761 0.219228 11 8 0 2.227140 -0.318892 1.401835 12 8 0 1.707328 1.098998 -0.691261 13 16 0 2.201935 -0.385569 -0.060463 14 6 0 0.512144 1.679133 -0.170034 15 1 0 0.743706 2.089560 0.837145 16 1 0 0.330240 2.517049 -0.876552 17 6 0 0.727362 -1.342743 -0.542648 18 1 0 0.770594 -2.332654 -0.046425 19 1 0 0.800265 -1.539590 -1.632160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1493400 0.7367575 0.6154062 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 343.1126983926 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000307 -0.000196 -0.000048 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) = -0.780081967629E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 -0.000013166 0.000017455 0.000006690 2 6 0.000006929 0.000018818 0.000008091 3 6 0.000013728 -0.000020634 0.000008701 4 6 -0.000076358 -0.000000947 -0.000029484 5 6 0.000037079 -0.000002623 0.000010185 6 6 -0.000011483 -0.000030249 -0.000016166 7 1 0.000005920 -0.000001614 -0.000001146 8 1 -0.000002757 -0.000002624 -0.000001980 9 1 -0.000006070 0.000003027 -0.000000680 10 1 0.000005204 0.000005035 0.000001875 11 8 0.000004864 -0.000032773 0.000007565 12 8 -0.000009569 -0.000022371 0.000067267 13 16 0.000007154 0.000045539 -0.000036750 14 6 0.000034176 0.000014815 -0.000072130 15 1 0.000001494 -0.000008426 0.000009915 16 1 -0.000023033 -0.000014727 0.000010810 17 6 0.000039664 0.000015489 0.000019623 18 1 0.000004323 0.000013806 -0.000007873 19 1 -0.000018100 0.000003003 0.000015487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076358 RMS 0.000023603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048338 RMS 0.000010973 Search for a local minimum. Step number 25 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 17 19 20 21 22 23 24 25 DE= -5.66D-07 DEPred=-3.02D-07 R= 1.88D+00 Trust test= 1.88D+00 RLast= 2.64D-02 DXMaxT set to 4.98D-01 ITU= 0 1 1 1 1 -1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00037 0.00328 0.01009 0.01448 0.01626 Eigenvalues --- 0.02079 0.02090 0.02105 0.02119 0.02129 Eigenvalues --- 0.02135 0.04387 0.04576 0.06209 0.06732 Eigenvalues --- 0.06889 0.10237 0.11112 0.11348 0.12023 Eigenvalues --- 0.13644 0.16001 0.16012 0.16043 0.16051 Eigenvalues --- 0.18342 0.20293 0.21730 0.22003 0.22564 Eigenvalues --- 0.23268 0.24804 0.25870 0.31795 0.32613 Eigenvalues --- 0.33088 0.33323 0.33812 0.34916 0.34920 Eigenvalues --- 0.35007 0.35032 0.35659 0.38294 0.42359 Eigenvalues --- 0.43474 0.45472 0.45990 0.48521 0.51980 Eigenvalues --- 0.58628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.60759036D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10803 -0.02908 -0.15775 0.06945 0.00936 Iteration 1 RMS(Cart)= 0.00026294 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 0.00000 -0.00001 0.00001 -0.00001 2.63336 R2 2.64555 0.00002 0.00003 0.00003 0.00006 2.64561 R3 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R4 2.65764 0.00001 0.00002 0.00001 0.00003 2.65766 R5 2.05951 0.00000 0.00000 -0.00001 -0.00001 2.05950 R6 2.65464 -0.00002 -0.00003 -0.00003 -0.00005 2.65459 R7 2.84452 -0.00001 -0.00002 0.00001 -0.00002 2.84451 R8 2.66238 0.00002 0.00001 0.00005 0.00007 2.66245 R9 2.81666 -0.00005 -0.00007 -0.00003 -0.00010 2.81656 R10 2.63298 -0.00001 -0.00003 0.00000 -0.00003 2.63295 R11 2.05762 0.00000 -0.00001 0.00000 -0.00001 2.05760 R12 2.05752 0.00000 0.00000 0.00002 0.00001 2.05753 R13 2.76662 -0.00003 -0.00005 0.00000 -0.00005 2.76657 R14 3.18825 0.00002 0.00002 0.00015 0.00017 3.18842 R15 2.69688 -0.00001 0.00001 -0.00001 0.00000 2.69689 R16 3.44483 -0.00001 0.00005 -0.00002 0.00004 3.44486 R17 2.10132 -0.00001 0.00000 -0.00004 -0.00004 2.10128 R18 2.09952 0.00002 -0.00004 0.00008 0.00004 2.09956 R19 2.09413 0.00000 -0.00002 0.00001 -0.00001 2.09411 R20 2.09674 0.00001 0.00001 0.00002 0.00003 2.09678 A1 2.08943 0.00000 0.00001 0.00000 0.00001 2.08944 A2 2.09724 0.00001 0.00000 0.00004 0.00004 2.09728 A3 2.09651 -0.00001 -0.00001 -0.00004 -0.00004 2.09647 A4 2.10891 -0.00001 -0.00005 -0.00002 -0.00006 2.10885 A5 2.08573 0.00001 0.00001 0.00005 0.00006 2.08579 A6 2.08854 0.00000 0.00003 -0.00003 0.00000 2.08854 A7 2.08616 0.00002 0.00005 0.00004 0.00008 2.08624 A8 2.03647 0.00000 0.00002 0.00003 0.00004 2.03652 A9 2.16020 -0.00002 -0.00007 -0.00007 -0.00013 2.16007 A10 2.08049 -0.00001 -0.00002 -0.00002 -0.00004 2.08045 A11 2.14552 0.00001 0.00002 0.00001 0.00004 2.14557 A12 2.05699 -0.00001 0.00000 0.00001 0.00000 2.05699 A13 2.10870 0.00000 -0.00001 0.00000 -0.00001 2.10869 A14 2.08781 -0.00001 0.00001 -0.00004 -0.00003 2.08778 A15 2.08667 0.00001 0.00000 0.00004 0.00004 2.08671 A16 2.09267 0.00000 0.00002 0.00000 0.00002 2.09269 A17 2.09490 -0.00001 -0.00001 -0.00005 -0.00006 2.09484 A18 2.09561 0.00001 -0.00001 0.00004 0.00004 2.09565 A19 2.05630 -0.00002 -0.00030 -0.00004 -0.00034 2.05596 A20 1.91603 0.00002 0.00025 0.00001 0.00025 1.91628 A21 1.87763 -0.00001 -0.00007 0.00001 -0.00007 1.87756 A22 1.69712 -0.00001 -0.00024 -0.00009 -0.00032 1.69681 A23 2.00151 0.00002 -0.00015 0.00007 -0.00008 2.00144 A24 1.92867 0.00000 0.00002 0.00003 0.00005 1.92872 A25 1.95184 0.00000 0.00011 -0.00004 0.00006 1.95191 A26 1.88226 0.00000 0.00018 -0.00003 0.00015 1.88241 A27 1.78385 -0.00003 -0.00022 -0.00003 -0.00025 1.78360 A28 1.90892 0.00000 0.00005 -0.00001 0.00005 1.90897 A29 1.98456 0.00001 -0.00018 0.00004 -0.00012 1.98444 A30 1.93636 -0.00001 0.00003 -0.00003 -0.00001 1.93636 A31 1.91344 0.00000 0.00000 0.00003 0.00002 1.91346 A32 1.89552 -0.00001 0.00006 -0.00003 0.00002 1.89553 A33 1.87522 -0.00001 0.00000 -0.00011 -0.00012 1.87510 A34 1.85319 0.00001 0.00012 0.00010 0.00023 1.85342 D1 0.00341 0.00000 0.00000 -0.00005 -0.00004 0.00336 D2 -3.13594 0.00000 0.00000 -0.00007 -0.00007 -3.13601 D3 -3.14084 0.00000 -0.00004 0.00003 -0.00002 -3.14086 D4 0.00300 0.00000 -0.00005 0.00000 -0.00005 0.00296 D5 -0.00194 0.00000 -0.00002 0.00012 0.00010 -0.00183 D6 3.13763 0.00000 -0.00004 0.00004 0.00000 3.13763 D7 -3.14088 0.00000 0.00003 0.00005 0.00008 -3.14080 D8 -0.00132 0.00000 0.00001 -0.00003 -0.00002 -0.00134 D9 -0.00318 0.00000 0.00005 -0.00013 -0.00008 -0.00326 D10 -3.11713 0.00000 0.00014 -0.00010 0.00004 -3.11710 D11 3.13616 0.00000 0.00005 -0.00011 -0.00005 3.13611 D12 0.02221 0.00000 0.00014 -0.00008 0.00006 0.02227 D13 0.00148 0.00000 -0.00009 0.00024 0.00015 0.00162 D14 3.12225 0.00000 0.00004 0.00006 0.00010 3.12235 D15 3.11336 0.00000 -0.00019 0.00021 0.00002 3.11338 D16 -0.04905 0.00000 -0.00005 0.00003 -0.00002 -0.04908 D17 -2.93490 0.00001 0.00021 -0.00008 0.00014 -2.93476 D18 1.21665 0.00000 0.00006 -0.00011 -0.00005 1.21660 D19 -0.91433 -0.00001 -0.00009 -0.00010 -0.00019 -0.91452 D20 0.23563 0.00001 0.00030 -0.00005 0.00026 0.23589 D21 -1.89601 0.00000 0.00015 -0.00008 0.00007 -1.89594 D22 2.25620 -0.00001 0.00000 -0.00007 -0.00007 2.25612 D23 -0.00005 0.00000 0.00008 -0.00016 -0.00009 -0.00014 D24 -3.13864 0.00000 0.00015 -0.00017 -0.00002 -3.13866 D25 -3.12188 0.00000 -0.00005 0.00001 -0.00004 -3.12192 D26 0.02272 0.00000 0.00003 0.00000 0.00003 0.02274 D27 0.40330 0.00000 0.00020 0.00009 0.00029 0.40360 D28 2.54594 0.00000 0.00016 0.00006 0.00022 2.54616 D29 -1.69595 0.00001 0.00032 0.00019 0.00051 -1.69545 D30 -2.75884 0.00000 0.00033 -0.00008 0.00025 -2.75860 D31 -0.61621 0.00000 0.00029 -0.00011 0.00018 -0.61603 D32 1.42508 0.00001 0.00045 0.00001 0.00046 1.42555 D33 0.00027 0.00000 -0.00002 -0.00002 -0.00004 0.00023 D34 -3.13929 0.00000 0.00000 0.00006 0.00006 -3.13923 D35 3.13886 0.00000 -0.00009 -0.00001 -0.00011 3.13876 D36 -0.00070 0.00000 -0.00007 0.00007 -0.00001 -0.00070 D37 -0.88538 0.00002 0.00091 0.00007 0.00097 -0.88441 D38 1.06359 0.00000 0.00079 0.00003 0.00083 1.06443 D39 -0.84767 -0.00001 -0.00072 -0.00001 -0.00073 -0.84840 D40 1.30896 0.00000 -0.00065 0.00006 -0.00060 1.30836 D41 -2.96315 -0.00001 -0.00062 0.00003 -0.00060 -2.96375 D42 1.18538 0.00001 -0.00034 -0.00014 -0.00048 1.18489 D43 -0.97953 0.00001 -0.00029 -0.00011 -0.00040 -0.97993 D44 -2.97713 0.00001 -0.00046 -0.00016 -0.00061 -2.97774 D45 -0.79485 -0.00001 -0.00050 -0.00011 -0.00061 -0.79545 D46 -2.95975 0.00000 -0.00045 -0.00008 -0.00053 -2.96028 D47 1.32583 -0.00001 -0.00061 -0.00013 -0.00074 1.32509 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-4.617050D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,14) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,17) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,13) 1.464 -DE/DX = 0.0 ! ! R14 R(12,13) 1.6872 -DE/DX = 0.0 ! ! R15 R(12,14) 1.4271 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8229 -DE/DX = 0.0 ! ! R17 R(14,15) 1.112 -DE/DX = 0.0 ! ! R18 R(14,16) 1.111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1082 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1095 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7158 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1629 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1212 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5038 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5281 -DE/DX = 0.0 ! ! A8 A(2,3,14) 116.6813 -DE/DX = 0.0 ! ! A9 A(4,3,14) 123.7702 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2033 -DE/DX = 0.0 ! ! A11 A(3,4,17) 122.9294 -DE/DX = 0.0 ! ! A12 A(5,4,17) 117.857 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8196 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.623 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5572 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9014 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0288 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0697 -DE/DX = 0.0 ! ! A19 A(13,12,14) 117.8175 -DE/DX = 0.0 ! ! A20 A(11,13,12) 109.7802 -DE/DX = 0.0 ! ! A21 A(11,13,17) 107.5801 -DE/DX = 0.0 ! ! A22 A(12,13,17) 97.238 -DE/DX = 0.0 ! ! A23 A(3,14,12) 114.6782 -DE/DX = 0.0 ! ! A24 A(3,14,15) 110.5044 -DE/DX = 0.0 ! ! A25 A(3,14,16) 111.8325 -DE/DX = 0.0 ! ! A26 A(12,14,15) 107.8454 -DE/DX = 0.0 ! ! A27 A(12,14,16) 102.207 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.373 -DE/DX = 0.0 ! ! A29 A(4,17,13) 113.7068 -DE/DX = 0.0 ! ! A30 A(4,17,18) 110.9454 -DE/DX = 0.0 ! ! A31 A(4,17,19) 109.6319 -DE/DX = 0.0 ! ! A32 A(13,17,18) 108.605 -DE/DX = 0.0 ! ! A33 A(13,17,19) 107.442 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1801 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1952 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.676 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9567 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1721 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1109 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7727 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.959 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0754 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1822 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -178.5985 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.6888 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 1.2725 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0845 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) 178.8918 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 178.3823 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) -2.8105 -DE/DX = 0.0 ! ! D17 D(2,3,14,12) -168.1572 -DE/DX = 0.0 ! ! D18 D(2,3,14,15) 69.709 -DE/DX = 0.0 ! ! D19 D(2,3,14,16) -52.3872 -DE/DX = 0.0 ! ! D20 D(4,3,14,12) 13.5005 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) -108.6333 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) 129.2705 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0028 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.8307 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) -178.8704 -DE/DX = 0.0 ! ! D26 D(17,4,5,9) 1.3017 -DE/DX = 0.0 ! ! D27 D(3,4,17,13) 23.1076 -DE/DX = 0.0 ! ! D28 D(3,4,17,18) 145.8716 -DE/DX = 0.0 ! ! D29 D(3,4,17,19) -97.1711 -DE/DX = 0.0 ! ! D30 D(5,4,17,13) -158.07 -DE/DX = 0.0 ! ! D31 D(5,4,17,18) -35.306 -DE/DX = 0.0 ! ! D32 D(5,4,17,19) 81.6513 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0155 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.8681 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.8435 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.04 -DE/DX = 0.0 ! ! D37 D(14,12,13,11) -50.7287 -DE/DX = 0.0 ! ! D38 D(14,12,13,17) 60.9394 -DE/DX = 0.0 ! ! D39 D(13,12,14,3) -48.5681 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) 74.998 -DE/DX = 0.0 ! ! D41 D(13,12,14,16) -169.776 -DE/DX = 0.0 ! ! D42 D(11,13,17,4) 67.9171 -DE/DX = 0.0 ! ! D43 D(11,13,17,18) -56.123 -DE/DX = 0.0 ! ! D44 D(11,13,17,19) -170.5769 -DE/DX = 0.0 ! ! D45 D(12,13,17,4) -45.5413 -DE/DX = 0.0 ! ! D46 D(12,13,17,18) -169.5814 -DE/DX = 0.0 ! ! D47 D(12,13,17,19) 75.9647 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193429 1.101343 2.349380 2 6 0 0.851399 1.476509 2.339092 3 6 0 -0.100957 0.727476 1.625076 4 6 0 0.307682 -0.410874 0.910534 5 6 0 1.667082 -0.780634 0.925609 6 6 0 2.602455 -0.032673 1.637615 7 1 0 2.921096 1.688533 2.906170 8 1 0 0.537660 2.362954 2.890047 9 1 0 1.991785 -1.660146 0.371888 10 1 0 3.650340 -0.328313 1.639123 11 8 0 -1.823844 0.594216 -1.332083 12 8 0 -2.488457 0.318510 1.146615 13 16 0 -2.176591 -0.420649 -0.337590 14 6 0 -1.517825 1.235023 1.651172 15 1 0 -1.604502 2.178170 1.068557 16 1 0 -1.875528 1.408508 2.688626 17 6 0 -0.640085 -1.272655 0.148500 18 1 0 -0.159105 -1.681365 -0.762348 19 1 0 -0.926678 -2.148564 0.766358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393521 0.000000 3 C 2.434872 1.406361 0.000000 4 C 2.813027 2.428708 1.404777 0.000000 5 C 2.417851 2.785313 2.426852 1.408870 0.000000 6 C 1.399966 2.415761 2.808277 2.436733 1.393313 7 H 1.088259 2.156428 3.420181 3.901283 3.404697 8 H 2.150711 1.089847 2.163971 3.415477 3.875145 9 H 3.402493 3.874143 3.413325 2.164953 1.088844 10 H 2.161242 3.403147 3.897065 3.422136 2.155692 11 O 5.472553 4.627407 3.425039 3.253143 4.378807 12 O 4.896889 3.730629 2.469075 2.899333 4.304121 13 S 5.351013 4.464589 3.078718 2.780202 4.061906 14 C 3.778726 2.478865 1.505257 2.567099 3.838351 15 H 4.150222 2.852724 2.162146 3.222510 4.413413 16 H 4.094612 2.750078 2.178082 3.352338 4.522239 17 C 4.302155 3.818523 2.543906 1.490511 2.483747 18 H 4.791735 4.540068 3.392004 2.151876 2.644896 19 H 4.775240 4.333151 3.113007 2.136351 2.936695 6 7 8 9 10 6 C 0.000000 7 H 2.161785 0.000000 8 H 3.401617 2.477070 0.000000 9 H 2.150268 4.301146 4.963964 0.000000 10 H 1.088791 2.490958 4.300756 2.475978 0.000000 11 O 5.366956 6.455601 5.150875 4.748125 6.296492 12 O 5.126577 5.851176 4.046811 4.958614 6.192396 13 S 5.185677 6.399769 5.053043 4.406254 6.153783 14 C 4.310910 4.635160 2.651803 4.726090 5.399452 15 H 4.786454 4.908931 2.817947 5.305780 5.849903 16 H 4.820162 4.809713 2.602885 5.453441 5.886698 17 C 3.777444 5.390305 4.703277 2.669605 4.639125 18 H 4.013006 5.856780 5.493813 2.431721 4.702093 19 H 4.206050 5.840160 5.196934 2.985227 5.002411 11 12 13 14 15 11 O 0.000000 12 O 2.581021 0.000000 13 S 1.464034 1.687152 0.000000 14 C 3.066609 1.427129 2.670280 0.000000 15 H 2.884458 2.060535 3.009717 1.111971 0.000000 16 H 4.102663 1.985339 3.548864 1.111017 1.813962 17 C 2.660568 2.635246 1.822924 3.052359 3.699297 18 H 2.876495 3.615179 2.416625 4.022004 4.509701 19 H 3.568081 2.944521 2.401390 3.546971 4.389920 16 17 18 19 16 H 0.000000 17 C 3.894508 0.000000 18 H 4.939903 1.108165 0.000000 19 H 4.153094 1.109550 1.773242 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 -3.059950 0.528552 0.271638 2 6 0 -1.918283 1.319707 0.159519 3 6 0 -0.662966 0.741066 -0.099718 4 6 0 -0.559366 -0.652491 -0.243472 5 6 0 -1.719166 -1.443732 -0.126352 6 6 0 -2.958481 -0.860419 0.128924 7 1 0 -4.026026 0.987862 0.471735 8 1 0 -2.000386 2.400144 0.276499 9 1 0 -1.646271 -2.524806 -0.233806 10 1 0 -3.846601 -1.483761 0.219228 11 8 0 2.227140 -0.318892 1.401835 12 8 0 1.707328 1.098998 -0.691261 13 16 0 2.201935 -0.385569 -0.060463 14 6 0 0.512144 1.679133 -0.170034 15 1 0 0.743706 2.089560 0.837145 16 1 0 0.330240 2.517049 -0.876552 17 6 0 0.727362 -1.342743 -0.542648 18 1 0 0.770594 -2.332654 -0.046425 19 1 0 0.800265 -1.539590 -1.632160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1493400 0.7367575 0.6154062 ********************************************************************** 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 -- -1.16457 -1.10359 -1.06583 -1.00319 -0.98082 Alpha occ. eigenvalues -- -0.92041 -0.86112 -0.81018 -0.78519 -0.70603 Alpha occ. eigenvalues -- -0.64947 -0.61642 -0.59021 -0.58771 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53535 -0.52654 -0.51517 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46802 -0.45090 -0.44569 -0.40965 Alpha occ. eigenvalues -- -0.39669 -0.35903 -0.34803 -0.32889 Alpha virt. eigenvalues -- 0.00403 0.00549 0.01028 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09006 0.11162 0.12329 0.13720 0.16164 Alpha virt. eigenvalues -- 0.17054 0.17442 0.17825 0.18006 0.18552 Alpha virt. eigenvalues -- 0.19296 0.20041 0.20221 0.20677 0.20925 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22031 0.22253 0.22629 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16457 -1.10359 -1.06583 -1.00319 -0.98082 1 1 C 1S 0.02333 0.33007 -0.15126 -0.27950 0.21816 2 1PX 0.01519 0.11706 -0.02935 -0.05482 -0.04725 3 1PY -0.00478 -0.05082 0.03495 -0.03729 -0.14178 4 1PZ -0.00271 -0.02388 0.00787 0.00545 -0.00559 5 2 C 1S 0.04278 0.35055 -0.06833 -0.31489 -0.17518 6 1PX 0.02221 0.02265 0.05805 0.03078 -0.18251 7 1PY -0.01752 -0.12444 0.04704 0.02036 -0.03978 8 1PZ -0.00425 -0.01575 -0.00582 -0.00342 0.02518 9 3 C 1S 0.13474 0.37697 0.08399 -0.08701 -0.40042 10 1PX 0.04684 -0.08878 0.12513 0.08314 -0.03695 11 1PY -0.02766 -0.06022 0.06369 -0.18456 -0.07272 12 1PZ -0.00420 0.00772 -0.01759 -0.03342 -0.00509 13 4 C 1S 0.15945 0.36005 -0.04329 0.37764 -0.14109 14 1PX 0.05295 -0.10721 0.06745 0.08009 -0.09555 15 1PY 0.01736 0.05704 0.05012 -0.14388 -0.13096 16 1PZ 0.00120 0.01811 -0.01154 -0.03326 0.00313 17 5 C 1S 0.05636 0.33993 -0.14651 0.22396 0.23063 18 1PX 0.02783 -0.00078 0.02542 0.14501 -0.14619 19 1PY 0.02135 0.12819 -0.03647 -0.00814 0.01164 20 1PZ -0.00120 0.01063 -0.00836 -0.02594 0.02447 21 6 C 1S 0.02550 0.32919 -0.16865 -0.08307 0.39491 22 1PX 0.01644 0.10608 -0.03762 0.05668 0.02485 23 1PY 0.00578 0.07177 -0.02723 -0.10692 0.01218 24 1PZ -0.00192 -0.01119 0.00359 -0.01925 -0.00332 25 7 H 1S 0.00438 0.09411 -0.04930 -0.11151 0.08983 26 8 H 1S 0.01292 0.10547 -0.00927 -0.13637 -0.09345 27 9 H 1S 0.01986 0.09968 -0.04913 0.11597 0.09271 28 10 H 1S 0.00508 0.09405 -0.05569 -0.03073 0.16650 29 11 O 1S 0.47681 -0.20991 -0.35822 -0.24806 -0.06471 30 1PX -0.03184 -0.00170 -0.00797 -0.01965 0.00555 31 1PY -0.00259 0.00492 0.03220 -0.01375 0.02039 32 1PZ -0.27568 0.09659 0.13313 0.05803 0.00463 33 12 O 1S 0.31791 0.03088 0.63194 -0.07059 0.41981 34 1PX -0.04857 -0.05269 -0.17328 0.04214 0.06537 35 1PY -0.10255 0.02507 0.02511 -0.06966 -0.07067 36 1PZ 0.11086 -0.00211 0.09457 -0.03232 0.02639 37 13 S 1S 0.57492 -0.13886 -0.09932 0.05078 0.06378 38 1PX -0.13560 -0.02091 -0.06369 -0.10860 0.00640 39 1PY 0.07373 -0.00680 0.12815 -0.07535 0.11869 40 1PZ 0.20575 -0.10452 -0.20827 -0.14414 -0.06389 41 1D 0 0.05180 -0.02760 -0.05178 -0.03491 -0.00946 42 1D+1 0.01482 -0.00188 0.00178 0.00664 0.00253 43 1D-1 -0.00299 0.00013 -0.01002 -0.00018 -0.01583 44 1D+2 -0.00666 0.00363 -0.00978 0.00604 -0.01817 45 1D-2 -0.00050 -0.00047 -0.01512 0.01483 -0.01175 46 14 C 1S 0.15979 0.14886 0.36715 -0.17321 -0.25624 47 1PX 0.05357 -0.05723 0.13870 0.01001 0.20520 48 1PY -0.07904 -0.04145 -0.08324 -0.02405 -0.00147 49 1PZ -0.00720 -0.00312 -0.06328 -0.00164 -0.04565 50 15 H 1S 0.06371 0.05319 0.13149 -0.08087 -0.11106 51 16 H 1S 0.04352 0.05948 0.13822 -0.08625 -0.11719 52 17 C 1S 0.22074 0.08675 -0.01518 0.45336 -0.10458 53 1PX 0.04339 -0.08734 -0.00326 -0.09117 0.03326 54 1PY 0.07359 0.02216 0.02646 0.01802 -0.02465 55 1PZ 0.04474 -0.00090 -0.02277 0.00231 -0.01045 56 18 H 1S 0.08061 0.03204 -0.02518 0.19623 -0.03726 57 19 H 1S 0.07416 0.03833 0.00231 0.19832 -0.03806 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86112 -0.81018 -0.78519 -0.70603 1 1 C 1S -0.30390 0.20408 -0.19984 -0.18962 -0.19938 2 1PX -0.04543 -0.12793 -0.01366 0.14636 0.07448 3 1PY -0.14227 -0.12134 -0.18586 0.18242 -0.14812 4 1PZ -0.00548 0.00975 -0.01317 -0.00669 -0.03102 5 2 C 1S -0.30932 -0.14307 -0.11109 0.32576 0.10961 6 1PX 0.13414 -0.09452 0.22510 0.03829 0.24279 7 1PY 0.01747 0.04458 -0.01652 0.17714 0.00779 8 1PZ -0.01974 0.02016 -0.03297 0.01071 -0.05321 9 3 C 1S 0.03927 -0.16145 0.23353 -0.15096 0.17306 10 1PX 0.12422 0.18604 0.04470 -0.16054 -0.14682 11 1PY -0.01196 0.16722 0.06160 0.30387 0.07631 12 1PZ -0.02019 -0.01264 0.01566 0.05677 -0.00962 13 4 C 1S 0.09511 -0.20259 -0.15162 -0.24702 -0.13557 14 1PX -0.15674 0.17949 -0.01722 -0.10862 0.12448 15 1PY -0.02404 -0.10241 0.20920 -0.26022 0.11079 16 1PZ 0.02596 -0.03976 0.03564 -0.00274 -0.04641 17 5 C 1S 0.35177 -0.09065 -0.01128 0.33026 -0.15388 18 1PX -0.04406 -0.14605 -0.23190 -0.05528 -0.21924 19 1PY 0.00382 -0.06535 0.01936 -0.17904 -0.00431 20 1PZ 0.00777 0.01795 0.04303 -0.00647 0.02351 21 6 C 1S 0.15432 0.27741 0.24159 -0.07825 0.20994 22 1PX 0.10783 -0.12864 -0.00825 0.17044 -0.08504 23 1PY -0.17452 0.04814 -0.11563 -0.22941 -0.11941 24 1PZ -0.03346 0.02517 -0.00827 -0.04822 -0.00194 25 7 H 1S -0.14865 0.12896 -0.12955 -0.11681 -0.17520 26 8 H 1S -0.13636 -0.03093 -0.07235 0.25042 0.03919 27 9 H 1S 0.15435 -0.00734 -0.02924 0.25346 -0.07630 28 10 H 1S 0.07447 0.17053 0.15007 -0.04163 0.18229 29 11 O 1S 0.29083 -0.06042 -0.34088 -0.09751 0.30236 30 1PX 0.02053 -0.02327 -0.01845 0.00433 0.00876 31 1PY 0.00571 -0.03955 0.01439 -0.01008 -0.03458 32 1PZ -0.00470 0.00244 -0.09477 -0.03718 0.17958 33 12 O 1S -0.05570 -0.26145 -0.17270 0.02042 0.22709 34 1PX -0.13414 -0.17686 0.12974 0.05779 0.00481 35 1PY 0.18879 0.14545 -0.27959 -0.01308 0.07427 36 1PZ 0.02196 0.01949 0.03736 0.00456 -0.16481 37 13 S 1S -0.23109 0.01711 0.36657 0.12662 -0.26995 38 1PX 0.10958 -0.07924 -0.05888 0.00418 -0.01583 39 1PY 0.01000 -0.18436 0.05593 -0.02311 -0.07838 40 1PZ 0.17806 -0.00176 -0.13366 -0.03991 -0.01460 41 1D 0 0.03629 -0.00857 -0.02635 -0.00561 0.00672 42 1D+1 -0.01150 0.00259 0.00676 0.00199 0.00784 43 1D-1 0.01084 0.02521 -0.01418 -0.00083 -0.00019 44 1D+2 0.00791 0.02108 -0.01238 -0.00873 0.00271 45 1D-2 -0.01015 0.02361 -0.00516 0.00659 0.01475 46 14 C 1S 0.26722 0.36152 0.00291 0.05388 -0.19469 47 1PX 0.02468 -0.00755 -0.20671 -0.02039 -0.03685 48 1PY 0.02921 0.09679 -0.06652 0.12559 -0.10096 49 1PZ -0.01275 0.00911 0.09353 0.02360 -0.12247 50 15 H 1S 0.11734 0.17851 0.01150 0.06178 -0.18269 51 16 H 1S 0.12793 0.19476 -0.03863 0.07559 -0.08698 52 17 C 1S -0.26765 0.31445 -0.13756 0.06762 0.23350 53 1PX -0.10358 0.08411 0.19901 0.10284 0.03267 54 1PY -0.01931 -0.06461 0.11165 -0.13224 -0.14152 55 1PZ 0.02044 -0.02006 0.01167 -0.01816 -0.11057 56 18 H 1S -0.10374 0.16865 -0.11281 0.09987 0.15516 57 19 H 1S -0.13193 0.16044 -0.07209 0.05892 0.19158 11 12 13 14 15 O O O O O Eigenvalues -- -0.64947 -0.61642 -0.59021 -0.58771 -0.57237 1 1 C 1S -0.05376 0.01531 -0.08208 0.14440 0.08687 2 1PX 0.27350 0.05006 0.25872 0.05888 -0.13691 3 1PY -0.09281 -0.24812 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1.02898 23 1PY 1.00156 24 1PZ 0.98387 25 7 H 1S 0.85081 26 8 H 1S 0.85236 27 9 H 1S 0.84792 28 10 H 1S 0.85440 29 11 O 1S 1.88527 30 1PX 1.77360 31 1PY 1.70573 32 1PZ 1.32708 33 12 O 1S 1.86806 34 1PX 1.47879 35 1PY 1.52033 36 1PZ 1.70504 37 13 S 1S 1.83088 38 1PX 1.04323 39 1PY 0.76778 40 1PZ 0.78771 41 1D 0 0.08237 42 1D+1 0.10893 43 1D-1 0.10122 44 1D+2 0.02250 45 1D-2 0.03937 46 14 C 1S 1.09746 47 1PX 0.82942 48 1PY 0.99126 49 1PZ 1.10125 50 15 H 1S 0.85289 51 16 H 1S 0.84479 52 17 C 1S 1.13370 53 1PX 1.11263 54 1PY 1.16920 55 1PZ 1.19152 56 18 H 1S 0.80708 57 19 H 1S 0.80518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092859 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896891 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201290 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.850813 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852361 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847922 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854401 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.691687 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572215 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.783986 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019397 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852886 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844792 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.607047 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807080 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 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.805183 Mulliken charges: 1 1 C -0.158033 2 C -0.142146 3 C -0.092859 4 C 0.103109 5 C -0.201290 6 C -0.119011 7 H 0.149187 8 H 0.147639 9 H 0.152078 10 H 0.145599 11 O -0.691687 12 O -0.572215 13 S 1.216014 14 C -0.019397 15 H 0.147114 16 H 0.155208 17 C -0.607047 18 H 0.192920 19 H 0.194817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008846 2 C 0.005493 3 C -0.092859 4 C 0.103109 5 C -0.049212 6 C 0.026588 11 O -0.691687 12 O -0.572215 13 S 1.216014 14 C 0.282926 17 C -0.219310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4497 Y= -0.9246 Z= -2.6669 Tot= 3.1731 N-N= 3.431126983926D+02 E-N=-6.145558804700D+02 KE=-3.440765060160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164567 -0.938698 2 O -1.103593 -1.089023 3 O -1.065829 -0.917307 4 O -1.003188 -0.996256 5 O -0.980821 -0.942778 6 O -0.920405 -0.884420 7 O -0.861123 -0.837773 8 O -0.810177 -0.726943 9 O -0.785186 -0.775375 10 O -0.706029 -0.673637 11 O -0.649466 -0.581817 12 O -0.616420 -0.549636 13 O -0.590209 -0.545456 14 O -0.587707 -0.554692 15 O -0.572370 -0.571960 16 O -0.545483 -0.495010 17 O -0.535348 -0.463263 18 O -0.526543 -0.505358 19 O -0.515165 -0.451720 20 O -0.487800 -0.437010 21 O -0.474623 -0.430535 22 O -0.468016 -0.415093 23 O -0.450896 -0.407748 24 O -0.445691 -0.378084 25 O -0.409647 -0.292007 26 O -0.396691 -0.290062 27 O -0.359027 -0.392936 28 O -0.348028 -0.387051 29 O -0.328891 -0.272176 30 V 0.004033 -0.286061 31 V 0.005491 -0.279980 32 V 0.010277 -0.112241 33 V 0.026765 -0.144374 34 V 0.049468 -0.127014 35 V 0.090063 -0.244020 36 V 0.111617 -0.130493 37 V 0.123288 -0.211504 38 V 0.137201 -0.203363 39 V 0.161640 -0.226160 40 V 0.170541 -0.208457 41 V 0.174425 -0.172394 42 V 0.178249 -0.223246 43 V 0.180061 -0.226194 44 V 0.185520 -0.201723 45 V 0.192964 -0.249426 46 V 0.200412 -0.249352 47 V 0.202214 -0.237211 48 V 0.206768 -0.196702 49 V 0.209248 -0.237937 50 V 0.210867 -0.180431 51 V 0.216958 -0.144476 52 V 0.220311 -0.229980 53 V 0.222527 -0.228572 54 V 0.226289 -0.190819 55 V 0.228765 -0.122959 56 V 0.234012 -0.106232 57 V 0.266768 -0.032230 Total kinetic energy from orbitals=-3.440765060160D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|JR3915|24-Jan-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.1934292907,1.101343133 2,2.3493795423|C,0.8513986764,1.4765091167,2.3390921604|C,-0.100957046 3,0.7274759244,1.6250763724|C,0.3076822165,-0.4108743755,0.9105335579| C,1.6670815561,-0.7806340084,0.925609477|C,2.6024552166,-0.0326731371, 1.6376147687|H,2.9210962777,1.6885327771,2.9061702521|H,0.5376596095,2 .3629536516,2.8900470845|H,1.9917848353,-1.6601463714,0.3718880362|H,3 .6503395932,-0.3283127116,1.6391229518|O,-1.8238443751,0.5942156892,-1 .3320828966|O,-2.4884567282,0.3185102167,1.146615417|S,-2.1765911723,- 0.42064874,-0.3375897062|C,-1.5178248104,1.2350225284,1.651171892|H,-1 .6045020012,2.1781702711,1.0685571899|H,-1.8755278811,1.4085078224,2.6 886256941|C,-0.6400846578,-1.2726550223,0.1485001333|H,-0.1591046203,- 1.6813649032,-0.762347904|H,-0.9266775693,-2.1485638013,0.7663583173|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=4.734e-009|RMSF= 2.360e-005|Dipole=0.3553799,-0.8961873,0.7931473|PG=C01 [X(C8H8O2S1)]| |@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:03:01 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1934292907,1.1013431332,2.3493795423 C,0,0.8513986764,1.4765091167,2.3390921604 C,0,-0.1009570463,0.7274759244,1.6250763724 C,0,0.3076822165,-0.4108743755,0.9105335579 C,0,1.6670815561,-0.7806340084,0.925609477 C,0,2.6024552166,-0.0326731371,1.6376147687 H,0,2.9210962777,1.6885327771,2.9061702521 H,0,0.5376596095,2.3629536516,2.8900470845 H,0,1.9917848353,-1.6601463714,0.3718880362 H,0,3.6503395932,-0.3283127116,1.6391229518 O,0,-1.8238443751,0.5942156892,-1.3320828966 O,0,-2.4884567282,0.3185102167,1.146615417 S,0,-2.1765911723,-0.42064874,-0.3375897062 C,0,-1.5178248104,1.2350225284,1.651171892 H,0,-1.6045020012,2.1781702711,1.0685571899 H,0,-1.8755278811,1.4085078224,2.6886256941 C,0,-0.6400846578,-1.2726550223,0.1485001333 H,0,-0.1591046203,-1.6813649032,-0.762347904 H,0,-0.9266775693,-2.1485638013,0.7663583173 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.5053 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4089 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.464 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.6872 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.4271 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.8229 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.112 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1082 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1095 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7158 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1629 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1212 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8315 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5038 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6646 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5281 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 116.6813 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 123.7702 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2033 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 122.9294 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 117.857 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8196 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.623 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5572 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9014 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0288 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0697 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 117.8175 calculate D2E/DX2 analytically ! ! A20 A(11,13,12) 109.7802 calculate D2E/DX2 analytically ! ! A21 A(11,13,17) 107.5801 calculate D2E/DX2 analytically ! ! A22 A(12,13,17) 97.238 calculate D2E/DX2 analytically ! ! A23 A(3,14,12) 114.6782 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 110.5044 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 111.8325 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 107.8454 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 102.207 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.373 calculate D2E/DX2 analytically ! ! A29 A(4,17,13) 113.7068 calculate D2E/DX2 analytically ! ! A30 A(4,17,18) 110.9454 calculate D2E/DX2 analytically ! ! A31 A(4,17,19) 109.6319 calculate D2E/DX2 analytically ! ! A32 A(13,17,18) 108.605 calculate D2E/DX2 analytically ! ! A33 A(13,17,19) 107.442 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.1801 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1952 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.676 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9567 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1721 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1109 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7727 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.959 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0754 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1822 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -178.5985 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.6888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 1.2725 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0845 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) 178.8918 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 178.3823 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) -2.8105 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,12) -168.1572 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,15) 69.709 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,16) -52.3872 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,12) 13.5005 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) -108.6333 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) 129.2705 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0028 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.8307 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) -178.8704 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,9) 1.3017 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,13) 23.1076 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,18) 145.8716 calculate D2E/DX2 analytically ! ! D29 D(3,4,17,19) -97.1711 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,13) -158.07 calculate D2E/DX2 analytically ! ! D31 D(5,4,17,18) -35.306 calculate D2E/DX2 analytically ! ! D32 D(5,4,17,19) 81.6513 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0155 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.8681 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.8435 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.04 calculate D2E/DX2 analytically ! ! D37 D(14,12,13,11) -50.7287 calculate D2E/DX2 analytically ! ! D38 D(14,12,13,17) 60.9394 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,3) -48.5681 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,15) 74.998 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,16) -169.776 calculate D2E/DX2 analytically ! ! D42 D(11,13,17,4) 67.9171 calculate D2E/DX2 analytically ! ! D43 D(11,13,17,18) -56.123 calculate D2E/DX2 analytically ! ! D44 D(11,13,17,19) -170.5769 calculate D2E/DX2 analytically ! ! D45 D(12,13,17,4) -45.5413 calculate D2E/DX2 analytically ! ! D46 D(12,13,17,18) -169.5814 calculate D2E/DX2 analytically ! ! D47 D(12,13,17,19) 75.9647 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193429 1.101343 2.349380 2 6 0 0.851399 1.476509 2.339092 3 6 0 -0.100957 0.727476 1.625076 4 6 0 0.307682 -0.410874 0.910534 5 6 0 1.667082 -0.780634 0.925609 6 6 0 2.602455 -0.032673 1.637615 7 1 0 2.921096 1.688533 2.906170 8 1 0 0.537660 2.362954 2.890047 9 1 0 1.991785 -1.660146 0.371888 10 1 0 3.650340 -0.328313 1.639123 11 8 0 -1.823844 0.594216 -1.332083 12 8 0 -2.488457 0.318510 1.146615 13 16 0 -2.176591 -0.420649 -0.337590 14 6 0 -1.517825 1.235023 1.651172 15 1 0 -1.604502 2.178170 1.068557 16 1 0 -1.875528 1.408508 2.688626 17 6 0 -0.640085 -1.272655 0.148500 18 1 0 -0.159105 -1.681365 -0.762348 19 1 0 -0.926678 -2.148564 0.766358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393521 0.000000 3 C 2.434872 1.406361 0.000000 4 C 2.813027 2.428708 1.404777 0.000000 5 C 2.417851 2.785313 2.426852 1.408870 0.000000 6 C 1.399966 2.415761 2.808277 2.436733 1.393313 7 H 1.088259 2.156428 3.420181 3.901283 3.404697 8 H 2.150711 1.089847 2.163971 3.415477 3.875145 9 H 3.402493 3.874143 3.413325 2.164953 1.088844 10 H 2.161242 3.403147 3.897065 3.422136 2.155692 11 O 5.472553 4.627407 3.425039 3.253143 4.378807 12 O 4.896889 3.730629 2.469075 2.899333 4.304121 13 S 5.351013 4.464589 3.078718 2.780202 4.061906 14 C 3.778726 2.478865 1.505257 2.567099 3.838351 15 H 4.150222 2.852724 2.162146 3.222510 4.413413 16 H 4.094612 2.750078 2.178082 3.352338 4.522239 17 C 4.302155 3.818523 2.543906 1.490511 2.483747 18 H 4.791735 4.540068 3.392004 2.151876 2.644896 19 H 4.775240 4.333151 3.113007 2.136351 2.936695 6 7 8 9 10 6 C 0.000000 7 H 2.161785 0.000000 8 H 3.401617 2.477070 0.000000 9 H 2.150268 4.301146 4.963964 0.000000 10 H 1.088791 2.490958 4.300756 2.475978 0.000000 11 O 5.366956 6.455601 5.150875 4.748125 6.296492 12 O 5.126577 5.851176 4.046811 4.958614 6.192396 13 S 5.185677 6.399769 5.053043 4.406254 6.153783 14 C 4.310910 4.635160 2.651803 4.726090 5.399452 15 H 4.786454 4.908931 2.817947 5.305780 5.849903 16 H 4.820162 4.809713 2.602885 5.453441 5.886698 17 C 3.777444 5.390305 4.703277 2.669605 4.639125 18 H 4.013006 5.856780 5.493813 2.431721 4.702093 19 H 4.206050 5.840160 5.196934 2.985227 5.002411 11 12 13 14 15 11 O 0.000000 12 O 2.581021 0.000000 13 S 1.464034 1.687152 0.000000 14 C 3.066609 1.427129 2.670280 0.000000 15 H 2.884458 2.060535 3.009717 1.111971 0.000000 16 H 4.102663 1.985339 3.548864 1.111017 1.813962 17 C 2.660568 2.635246 1.822924 3.052359 3.699297 18 H 2.876495 3.615179 2.416625 4.022004 4.509701 19 H 3.568081 2.944521 2.401390 3.546971 4.389920 16 17 18 19 16 H 0.000000 17 C 3.894508 0.000000 18 H 4.939903 1.108165 0.000000 19 H 4.153094 1.109550 1.773242 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 -3.059950 0.528552 0.271638 2 6 0 -1.918283 1.319707 0.159519 3 6 0 -0.662966 0.741066 -0.099718 4 6 0 -0.559366 -0.652491 -0.243472 5 6 0 -1.719166 -1.443732 -0.126352 6 6 0 -2.958481 -0.860419 0.128924 7 1 0 -4.026026 0.987862 0.471735 8 1 0 -2.000386 2.400144 0.276499 9 1 0 -1.646271 -2.524806 -0.233806 10 1 0 -3.846601 -1.483761 0.219228 11 8 0 2.227140 -0.318892 1.401835 12 8 0 1.707328 1.098998 -0.691261 13 16 0 2.201935 -0.385569 -0.060463 14 6 0 0.512144 1.679133 -0.170034 15 1 0 0.743706 2.089560 0.837145 16 1 0 0.330240 2.517049 -0.876552 17 6 0 0.727362 -1.342743 -0.542648 18 1 0 0.770594 -2.332654 -0.046425 19 1 0 0.800265 -1.539590 -1.632160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1493400 0.7367575 0.6154062 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.782467574778 0.998818025227 0.513321959781 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 -3.625029680474 2.493885726995 0.301448043985 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 -1.252824258485 1.400412335339 -0.188440182739 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 -1.057048037278 -1.233028449513 -0.460095691481 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 -3.248752374444 -2.728257814001 -0.238769823180 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 -5.590718504118 -1.625957013642 0.243630822490 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 -7.608086347516 1.866788139401 0.891449490712 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 -3.780181768156 4.535614127788 0.522508092217 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 -3.111000703688 -4.771191999978 -0.441829802087 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 H10 Shell 10 S 6 bf 28 - 28 -7.269022478999 -2.803901347133 0.414280712856 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 O11 Shell 11 SP 6 bf 29 - 32 4.208685396714 -0.602619120469 2.649084482608 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 O12 Shell 12 SP 6 bf 33 - 36 3.226382733436 2.076806052806 -1.306293147362 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 S13 Shell 13 SPD 6 bf 37 - 45 4.161054152703 -0.728619176460 -0.114258475451 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 C14 Shell 14 SP 6 bf 46 - 49 0.967812584198 3.173102407510 -0.321317426361 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 H15 Shell 15 S 6 bf 50 - 50 1.405400609655 3.948696565938 1.581975102416 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 H16 Shell 16 S 6 bf 51 - 51 0.624063249176 4.756533454414 -1.656442383867 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 C17 Shell 17 SP 6 bf 52 - 55 1.374515087599 -2.537416404572 -1.025455926008 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 H18 Shell 18 S 6 bf 56 - 56 1.456210849556 -4.408077273820 -0.087731309283 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 1.512281652216 -2.909403181998 -3.084335636642 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 343.1126983926 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product optimisation.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) = -0.780081967636E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-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=3.40D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.67D-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= 8 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 90.83 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 -- -1.16457 -1.10359 -1.06583 -1.00319 -0.98082 Alpha occ. eigenvalues -- -0.92041 -0.86112 -0.81018 -0.78519 -0.70603 Alpha occ. eigenvalues -- -0.64947 -0.61642 -0.59021 -0.58771 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53535 -0.52654 -0.51517 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46802 -0.45090 -0.44569 -0.40965 Alpha occ. eigenvalues -- -0.39669 -0.35903 -0.34803 -0.32889 Alpha virt. eigenvalues -- 0.00403 0.00549 0.01028 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09006 0.11162 0.12329 0.13720 0.16164 Alpha virt. eigenvalues -- 0.17054 0.17442 0.17825 0.18006 0.18552 Alpha virt. eigenvalues -- 0.19296 0.20041 0.20221 0.20677 0.20925 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22031 0.22253 0.22629 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16457 -1.10359 -1.06583 -1.00319 -0.98082 1 1 C 1S 0.02333 0.33007 -0.15126 -0.27950 0.21816 2 1PX 0.01519 0.11706 -0.02935 -0.05482 -0.04725 3 1PY -0.00478 -0.05082 0.03495 -0.03729 -0.14178 4 1PZ -0.00271 -0.02388 0.00787 0.00545 -0.00559 5 2 C 1S 0.04278 0.35055 -0.06833 -0.31489 -0.17518 6 1PX 0.02221 0.02265 0.05805 0.03078 -0.18251 7 1PY -0.01752 -0.12444 0.04704 0.02036 -0.03978 8 1PZ -0.00425 -0.01575 -0.00582 -0.00342 0.02518 9 3 C 1S 0.13474 0.37697 0.08399 -0.08701 -0.40042 10 1PX 0.04684 -0.08878 0.12513 0.08314 -0.03695 11 1PY -0.02766 -0.06022 0.06369 -0.18456 -0.07272 12 1PZ -0.00420 0.00772 -0.01759 -0.03342 -0.00509 13 4 C 1S 0.15945 0.36005 -0.04329 0.37764 -0.14109 14 1PX 0.05295 -0.10721 0.06745 0.08009 -0.09555 15 1PY 0.01736 0.05704 0.05012 -0.14388 -0.13096 16 1PZ 0.00120 0.01811 -0.01154 -0.03326 0.00313 17 5 C 1S 0.05636 0.33993 -0.14651 0.22396 0.23063 18 1PX 0.02783 -0.00078 0.02542 0.14501 -0.14619 19 1PY 0.02135 0.12819 -0.03647 -0.00814 0.01164 20 1PZ -0.00120 0.01063 -0.00836 -0.02594 0.02447 21 6 C 1S 0.02550 0.32919 -0.16865 -0.08307 0.39491 22 1PX 0.01644 0.10608 -0.03762 0.05668 0.02485 23 1PY 0.00578 0.07177 -0.02723 -0.10692 0.01218 24 1PZ -0.00192 -0.01119 0.00359 -0.01925 -0.00332 25 7 H 1S 0.00438 0.09411 -0.04930 -0.11151 0.08983 26 8 H 1S 0.01292 0.10547 -0.00927 -0.13637 -0.09345 27 9 H 1S 0.01986 0.09968 -0.04913 0.11597 0.09271 28 10 H 1S 0.00508 0.09405 -0.05569 -0.03073 0.16650 29 11 O 1S 0.47681 -0.20991 -0.35822 -0.24806 -0.06471 30 1PX -0.03184 -0.00170 -0.00797 -0.01965 0.00555 31 1PY -0.00259 0.00492 0.03220 -0.01375 0.02039 32 1PZ -0.27568 0.09659 0.13313 0.05803 0.00463 33 12 O 1S 0.31791 0.03088 0.63194 -0.07059 0.41981 34 1PX -0.04857 -0.05269 -0.17328 0.04214 0.06537 35 1PY -0.10255 0.02507 0.02511 -0.06966 -0.07067 36 1PZ 0.11086 -0.00211 0.09457 -0.03232 0.02639 37 13 S 1S 0.57492 -0.13886 -0.09932 0.05078 0.06378 38 1PX -0.13560 -0.02091 -0.06369 -0.10860 0.00640 39 1PY 0.07373 -0.00680 0.12815 -0.07535 0.11869 40 1PZ 0.20575 -0.10452 -0.20827 -0.14414 -0.06389 41 1D 0 0.05180 -0.02760 -0.05178 -0.03491 -0.00946 42 1D+1 0.01482 -0.00188 0.00178 0.00664 0.00253 43 1D-1 -0.00299 0.00013 -0.01002 -0.00018 -0.01583 44 1D+2 -0.00666 0.00363 -0.00978 0.00604 -0.01817 45 1D-2 -0.00050 -0.00047 -0.01512 0.01483 -0.01175 46 14 C 1S 0.15979 0.14886 0.36715 -0.17321 -0.25624 47 1PX 0.05357 -0.05723 0.13870 0.01001 0.20520 48 1PY -0.07904 -0.04145 -0.08324 -0.02405 -0.00147 49 1PZ -0.00720 -0.00312 -0.06328 -0.00164 -0.04565 50 15 H 1S 0.06371 0.05319 0.13149 -0.08087 -0.11106 51 16 H 1S 0.04352 0.05948 0.13822 -0.08625 -0.11719 52 17 C 1S 0.22074 0.08675 -0.01518 0.45336 -0.10458 53 1PX 0.04339 -0.08734 -0.00326 -0.09117 0.03326 54 1PY 0.07359 0.02216 0.02646 0.01802 -0.02465 55 1PZ 0.04474 -0.00090 -0.02277 0.00231 -0.01045 56 18 H 1S 0.08061 0.03204 -0.02518 0.19623 -0.03726 57 19 H 1S 0.07416 0.03833 0.00231 0.19832 -0.03806 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86112 -0.81018 -0.78519 -0.70603 1 1 C 1S -0.30390 0.20408 -0.19984 -0.18962 -0.19938 2 1PX -0.04543 -0.12793 -0.01366 0.14636 0.07448 3 1PY -0.14227 -0.12134 -0.18586 0.18242 -0.14812 4 1PZ -0.00548 0.00975 -0.01317 -0.00669 -0.03102 5 2 C 1S -0.30932 -0.14307 -0.11109 0.32576 0.10961 6 1PX 0.13414 -0.09452 0.22510 0.03829 0.24279 7 1PY 0.01747 0.04458 -0.01652 0.17714 0.00779 8 1PZ -0.01974 0.02016 -0.03297 0.01071 -0.05321 9 3 C 1S 0.03927 -0.16145 0.23353 -0.15096 0.17306 10 1PX 0.12422 0.18604 0.04470 -0.16054 -0.14682 11 1PY -0.01196 0.16722 0.06160 0.30387 0.07631 12 1PZ -0.02019 -0.01264 0.01566 0.05677 -0.00962 13 4 C 1S 0.09511 -0.20259 -0.15162 -0.24702 -0.13557 14 1PX -0.15674 0.17949 -0.01722 -0.10862 0.12448 15 1PY -0.02404 -0.10241 0.20920 -0.26022 0.11079 16 1PZ 0.02596 -0.03976 0.03564 -0.00274 -0.04641 17 5 C 1S 0.35177 -0.09065 -0.01128 0.33026 -0.15388 18 1PX -0.04406 -0.14605 -0.23190 -0.05528 -0.21924 19 1PY 0.00382 -0.06535 0.01936 -0.17904 -0.00431 20 1PZ 0.00777 0.01795 0.04303 -0.00647 0.02351 21 6 C 1S 0.15432 0.27741 0.24159 -0.07825 0.20994 22 1PX 0.10783 -0.12864 -0.00825 0.17044 -0.08504 23 1PY -0.17452 0.04814 -0.11563 -0.22941 -0.11941 24 1PZ -0.03346 0.02517 -0.00827 -0.04822 -0.00194 25 7 H 1S -0.14865 0.12896 -0.12955 -0.11681 -0.17520 26 8 H 1S -0.13636 -0.03093 -0.07235 0.25042 0.03919 27 9 H 1S 0.15435 -0.00734 -0.02924 0.25346 -0.07630 28 10 H 1S 0.07447 0.17053 0.15007 -0.04163 0.18229 29 11 O 1S 0.29083 -0.06042 -0.34088 -0.09751 0.30236 30 1PX 0.02053 -0.02327 -0.01845 0.00433 0.00876 31 1PY 0.00571 -0.03955 0.01439 -0.01008 -0.03458 32 1PZ -0.00470 0.00244 -0.09477 -0.03718 0.17958 33 12 O 1S -0.05570 -0.26145 -0.17270 0.02042 0.22709 34 1PX -0.13414 -0.17686 0.12974 0.05779 0.00481 35 1PY 0.18879 0.14545 -0.27959 -0.01308 0.07427 36 1PZ 0.02196 0.01949 0.03736 0.00456 -0.16481 37 13 S 1S -0.23109 0.01711 0.36657 0.12662 -0.26995 38 1PX 0.10958 -0.07924 -0.05888 0.00418 -0.01583 39 1PY 0.01000 -0.18436 0.05593 -0.02311 -0.07838 40 1PZ 0.17806 -0.00176 -0.13366 -0.03991 -0.01460 41 1D 0 0.03629 -0.00857 -0.02635 -0.00561 0.00672 42 1D+1 -0.01150 0.00259 0.00676 0.00199 0.00784 43 1D-1 0.01084 0.02521 -0.01418 -0.00083 -0.00019 44 1D+2 0.00791 0.02108 -0.01238 -0.00873 0.00271 45 1D-2 -0.01015 0.02361 -0.00516 0.00659 0.01475 46 14 C 1S 0.26722 0.36152 0.00291 0.05388 -0.19469 47 1PX 0.02468 -0.00755 -0.20671 -0.02039 -0.03685 48 1PY 0.02921 0.09679 -0.06652 0.12559 -0.10096 49 1PZ -0.01275 0.00911 0.09353 0.02360 -0.12247 50 15 H 1S 0.11734 0.17851 0.01150 0.06178 -0.18269 51 16 H 1S 0.12793 0.19476 -0.03863 0.07559 -0.08698 52 17 C 1S -0.26765 0.31445 -0.13756 0.06762 0.23350 53 1PX -0.10358 0.08411 0.19901 0.10284 0.03267 54 1PY -0.01931 -0.06461 0.11165 -0.13224 -0.14152 55 1PZ 0.02044 -0.02006 0.01167 -0.01816 -0.11057 56 18 H 1S -0.10374 0.16865 -0.11281 0.09987 0.15516 57 19 H 1S -0.13193 0.16044 -0.07209 0.05892 0.19158 11 12 13 14 15 O O O O O Eigenvalues -- -0.64947 -0.61642 -0.59021 -0.58771 -0.57237 1 1 C 1S -0.05376 0.01531 -0.08208 0.14440 0.08687 2 1PX 0.27350 0.05006 0.25872 0.05888 -0.13691 3 1PY -0.09281 -0.24812 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0.00000 52 17 C 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 16 H 1S 0.84479 52 17 C 1S 0.00000 1.13370 53 1PX 0.00000 0.00000 1.11263 54 1PY 0.00000 0.00000 0.00000 1.16920 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.19152 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 0.80708 57 19 H 1S 0.00000 0.80518 Gross orbital populations: 1 1 1 C 1S 1.10438 2 1PX 1.04548 3 1PY 0.99290 4 1PZ 1.01526 5 2 C 1S 1.10519 6 1PX 0.97015 7 1PY 1.06471 8 1PZ 1.00210 9 3 C 1S 1.10260 10 1PX 0.97858 11 1PY 0.98097 12 1PZ 1.03071 13 4 C 1S 1.07825 14 1PX 0.91968 15 1PY 0.93782 16 1PZ 0.96114 17 5 C 1S 1.10919 18 1PX 0.98328 19 1PY 1.07185 20 1PZ 1.03697 21 6 C 1S 1.10460 22 1PX 1.02898 23 1PY 1.00156 24 1PZ 0.98387 25 7 H 1S 0.85081 26 8 H 1S 0.85236 27 9 H 1S 0.84792 28 10 H 1S 0.85440 29 11 O 1S 1.88527 30 1PX 1.77360 31 1PY 1.70573 32 1PZ 1.32708 33 12 O 1S 1.86806 34 1PX 1.47879 35 1PY 1.52033 36 1PZ 1.70504 37 13 S 1S 1.83088 38 1PX 1.04323 39 1PY 0.76778 40 1PZ 0.78771 41 1D 0 0.08237 42 1D+1 0.10893 43 1D-1 0.10122 44 1D+2 0.02250 45 1D-2 0.03937 46 14 C 1S 1.09746 47 1PX 0.82942 48 1PY 0.99126 49 1PZ 1.10125 50 15 H 1S 0.85289 51 16 H 1S 0.84479 52 17 C 1S 1.13370 53 1PX 1.11263 54 1PY 1.16920 55 1PZ 1.19152 56 18 H 1S 0.80708 57 19 H 1S 0.80518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092859 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201290 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.850813 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852361 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847922 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854401 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.691687 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572215 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.783986 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019397 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852886 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844792 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.607047 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807080 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 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.805183 Mulliken charges: 1 1 C -0.158033 2 C -0.142146 3 C -0.092859 4 C 0.103110 5 C -0.201290 6 C -0.119011 7 H 0.149187 8 H 0.147639 9 H 0.152078 10 H 0.145599 11 O -0.691687 12 O -0.572215 13 S 1.216014 14 C -0.019397 15 H 0.147114 16 H 0.155208 17 C -0.607047 18 H 0.192920 19 H 0.194817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008846 2 C 0.005493 3 C -0.092859 4 C 0.103110 5 C -0.049212 6 C 0.026588 11 O -0.691687 12 O -0.572215 13 S 1.216014 14 C 0.282926 17 C -0.219310 APT charges: 1 1 C -0.241884 2 C -0.124375 3 C -0.109906 4 C 0.192452 5 C -0.242781 6 C -0.133453 7 H 0.188386 8 H 0.170474 9 H 0.178518 10 H 0.180711 11 O -0.775452 12 O -0.781199 13 S 1.564848 14 C 0.083962 15 H 0.113381 16 H 0.131702 17 C -0.814062 18 H 0.217893 19 H 0.200796 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053499 2 C 0.046100 3 C -0.109906 4 C 0.192452 5 C -0.064263 6 C 0.047258 11 O -0.775452 12 O -0.781199 13 S 1.564848 14 C 0.329045 17 C -0.395374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4497 Y= -0.9246 Z= -2.6669 Tot= 3.1731 N-N= 3.431126983926D+02 E-N=-6.145558804776D+02 KE=-3.440765060168D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164567 -0.938698 2 O -1.103593 -1.089023 3 O -1.065829 -0.917307 4 O -1.003188 -0.996256 5 O -0.980821 -0.942778 6 O -0.920405 -0.884420 7 O -0.861123 -0.837773 8 O -0.810177 -0.726943 9 O -0.785186 -0.775375 10 O -0.706029 -0.673637 11 O -0.649466 -0.581817 12 O -0.616420 -0.549636 13 O -0.590209 -0.545456 14 O -0.587707 -0.554692 15 O -0.572370 -0.571960 16 O -0.545483 -0.495010 17 O -0.535348 -0.463263 18 O -0.526543 -0.505358 19 O -0.515165 -0.451720 20 O -0.487800 -0.437010 21 O -0.474623 -0.430535 22 O -0.468016 -0.415093 23 O -0.450896 -0.407748 24 O -0.445691 -0.378084 25 O -0.409647 -0.292007 26 O -0.396691 -0.290062 27 O -0.359027 -0.392936 28 O -0.348028 -0.387051 29 O -0.328891 -0.272176 30 V 0.004033 -0.286061 31 V 0.005491 -0.279980 32 V 0.010277 -0.112241 33 V 0.026765 -0.144374 34 V 0.049468 -0.127014 35 V 0.090063 -0.244020 36 V 0.111617 -0.130493 37 V 0.123288 -0.211504 38 V 0.137201 -0.203363 39 V 0.161640 -0.226160 40 V 0.170541 -0.208457 41 V 0.174425 -0.172394 42 V 0.178249 -0.223246 43 V 0.180061 -0.226194 44 V 0.185520 -0.201723 45 V 0.192964 -0.249426 46 V 0.200412 -0.249352 47 V 0.202214 -0.237211 48 V 0.206768 -0.196702 49 V 0.209248 -0.237937 50 V 0.210867 -0.180431 51 V 0.216958 -0.144476 52 V 0.220311 -0.229980 53 V 0.222527 -0.228572 54 V 0.226289 -0.190819 55 V 0.228765 -0.122959 56 V 0.234012 -0.106232 57 V 0.266768 -0.032230 Total kinetic energy from orbitals=-3.440765060168D+01 Exact polarizability: 119.878 0.591 102.537 -1.146 0.674 50.061 Approx polarizability: 87.946 -0.845 93.862 -2.958 0.604 44.261 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 --- -1.0704 -0.2976 -0.0796 0.2435 1.4060 2.0510 Low frequencies --- 27.7150 97.2165 141.3201 Diagonal vibrational polarizability: 186.9200983 49.1010062 59.6211022 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 -- 27.7147 97.2165 141.3201 Red. masses -- 4.1147 5.3615 2.9704 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7109 9.0714 11.3900 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.14 0.06 0.00 0.14 0.02 0.01 -0.09 2 6 0.04 -0.01 0.03 0.09 -0.03 0.24 0.02 0.01 -0.09 3 6 0.02 0.01 -0.09 0.05 -0.04 0.08 0.03 -0.01 0.02 4 6 0.03 0.01 -0.09 0.01 -0.03 -0.05 0.03 -0.01 0.03 5 6 0.05 -0.01 0.02 -0.04 0.01 -0.22 0.04 -0.02 0.12 6 6 0.07 -0.03 0.13 -0.01 0.02 -0.14 0.04 0.00 0.07 7 1 0.07 -0.04 0.22 0.09 0.01 0.27 0.00 0.02 -0.19 8 1 0.03 -0.01 0.03 0.14 -0.05 0.42 0.01 0.02 -0.18 9 1 0.06 -0.01 0.02 -0.09 0.02 -0.41 0.05 -0.03 0.21 10 1 0.09 -0.04 0.22 -0.05 0.05 -0.29 0.05 -0.01 0.14 11 8 -0.25 -0.06 0.08 -0.14 0.29 0.03 -0.18 0.11 -0.03 12 8 0.08 0.01 0.02 -0.03 -0.10 -0.19 -0.02 -0.01 -0.06 13 16 -0.03 0.00 0.08 -0.01 -0.02 0.03 -0.01 -0.02 -0.03 14 6 0.00 0.04 -0.19 0.06 -0.05 -0.01 0.08 -0.05 0.22 15 1 -0.09 0.24 -0.26 0.20 -0.10 -0.02 0.17 -0.39 0.34 16 1 0.01 -0.11 -0.37 0.00 -0.03 0.04 0.10 0.19 0.50 17 6 0.02 0.06 -0.21 0.01 -0.07 0.06 0.01 0.01 -0.11 18 1 0.01 -0.05 -0.43 -0.02 -0.02 0.16 0.03 -0.06 -0.25 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 -- 225.4782 254.8173 294.4311 Red. masses -- 3.1002 3.3842 7.3255 Frc consts -- 0.0929 0.1295 0.3742 IR Inten -- 5.3631 3.3109 19.5725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.16 -0.06 -0.01 -0.01 0.02 0.07 -0.02 2 6 0.03 -0.01 0.16 -0.06 0.01 0.01 0.12 -0.07 0.01 3 6 0.04 -0.01 0.18 -0.06 0.02 0.00 0.06 -0.19 -0.02 4 6 0.03 -0.01 0.18 -0.05 0.02 -0.02 -0.08 -0.19 -0.01 5 6 0.04 -0.02 0.16 -0.03 0.01 0.00 -0.16 -0.08 0.05 6 6 -0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 0.06 0.00 7 1 -0.06 0.02 -0.38 -0.07 -0.01 -0.03 0.07 0.19 -0.06 8 1 0.04 -0.03 0.28 -0.07 0.01 0.02 0.24 -0.06 0.05 9 1 0.07 -0.03 0.28 -0.02 0.01 0.00 -0.27 -0.09 0.12 10 1 -0.05 0.03 -0.38 -0.04 -0.02 0.00 -0.19 0.16 -0.01 11 8 -0.06 -0.05 -0.02 0.22 0.13 0.06 0.03 0.28 -0.09 12 8 -0.01 -0.01 -0.05 -0.03 -0.11 -0.03 0.23 0.18 0.32 13 16 0.00 0.01 -0.02 0.04 -0.07 0.08 -0.03 -0.03 -0.07 14 6 -0.01 0.03 -0.08 0.00 -0.06 -0.01 -0.03 -0.07 -0.02 15 1 0.05 0.27 -0.20 0.03 -0.06 -0.02 -0.29 0.16 -0.05 16 1 -0.11 -0.15 -0.27 0.04 -0.05 -0.02 -0.09 -0.23 -0.21 17 6 0.00 0.03 -0.04 -0.02 0.12 -0.16 -0.04 -0.08 -0.09 18 1 0.07 -0.05 -0.22 -0.05 -0.09 -0.61 0.06 -0.11 -0.17 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 -- 338.9911 393.0237 410.0664 Red. masses -- 5.8956 9.0115 2.4847 Frc consts -- 0.3992 0.8201 0.2462 IR Inten -- 20.4099 26.2538 12.1469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 -0.01 0.20 0.05 -0.11 0.03 0.00 0.03 2 6 -0.11 0.02 0.02 0.20 0.03 0.02 0.00 0.01 -0.15 3 6 -0.01 0.21 0.03 0.12 -0.04 0.00 0.05 -0.03 0.20 4 6 0.03 0.22 0.02 0.09 -0.05 -0.13 0.03 -0.03 0.18 5 6 0.15 0.05 -0.01 0.13 -0.05 0.00 -0.02 0.00 -0.16 6 6 0.09 -0.14 -0.02 0.19 0.04 0.02 0.02 0.00 0.06 7 1 -0.08 -0.26 -0.02 0.18 0.07 -0.24 0.03 0.01 0.05 8 1 -0.28 0.01 0.05 0.25 0.03 0.10 -0.06 0.05 -0.54 9 1 0.32 0.06 -0.03 0.10 -0.06 0.08 -0.09 0.04 -0.55 10 1 0.16 -0.24 -0.04 0.17 0.08 0.13 0.02 0.00 0.12 11 8 -0.02 0.16 -0.08 0.22 0.02 0.04 -0.01 0.00 -0.01 12 8 0.10 -0.02 0.16 -0.25 0.01 0.01 -0.02 0.00 0.00 13 16 -0.07 -0.19 -0.06 -0.31 -0.01 0.07 -0.01 0.00 -0.01 14 6 0.07 0.13 -0.01 -0.09 0.17 0.05 -0.01 0.02 0.00 15 1 0.04 0.26 -0.07 -0.09 0.24 0.01 0.05 0.26 -0.12 16 1 0.20 0.02 -0.18 -0.16 0.14 0.03 -0.12 -0.14 -0.17 17 6 -0.10 0.00 0.05 -0.02 -0.20 -0.10 0.00 0.00 0.00 18 1 -0.26 0.04 0.18 -0.07 -0.24 -0.19 0.06 -0.08 -0.17 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 -- 437.0353 454.8036 568.7159 Red. masses -- 6.2457 2.7013 6.2545 Frc consts -- 0.7029 0.3292 1.1919 IR Inten -- 21.7549 1.4353 1.5876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 0.05 0.02 0.19 0.25 0.03 -0.08 2 6 -0.07 0.07 0.06 -0.01 0.04 -0.09 0.04 0.29 0.06 3 6 -0.11 -0.05 0.06 -0.04 0.00 -0.12 -0.14 -0.01 -0.03 4 6 0.14 -0.02 -0.12 0.06 -0.02 0.12 -0.18 0.00 0.05 5 6 0.08 0.10 -0.03 0.06 -0.01 0.08 0.03 -0.31 -0.07 6 6 0.11 0.14 0.08 0.02 0.05 -0.19 0.22 -0.02 0.00 7 1 -0.15 0.09 -0.24 0.10 -0.04 0.56 0.14 -0.14 -0.14 8 1 0.05 0.07 0.12 0.00 0.06 -0.23 0.06 0.26 0.17 9 1 -0.02 0.09 -0.02 0.04 -0.02 0.19 0.05 -0.28 -0.11 10 1 0.17 0.06 0.25 -0.04 0.08 -0.57 0.09 0.17 0.13 11 8 -0.09 0.07 -0.04 -0.01 0.01 -0.02 -0.03 0.00 -0.03 12 8 -0.22 -0.13 0.17 -0.07 -0.01 0.05 -0.01 -0.06 0.06 13 16 0.16 -0.06 -0.04 0.00 -0.02 -0.01 0.01 0.01 -0.03 14 6 -0.21 -0.03 0.02 -0.06 0.01 0.00 -0.08 -0.16 -0.02 15 1 -0.28 0.24 -0.08 -0.14 -0.09 0.07 -0.14 -0.18 0.01 16 1 -0.16 -0.22 -0.25 0.02 0.08 0.07 -0.02 -0.15 -0.03 17 6 0.16 -0.11 -0.05 0.03 -0.03 0.00 -0.10 0.21 0.10 18 1 0.08 -0.04 0.09 0.07 -0.10 -0.16 -0.06 0.21 0.12 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 -- 613.8571 639.2721 663.1919 Red. masses -- 6.1998 3.4177 5.8403 Frc consts -- 1.3765 0.8229 1.5134 IR Inten -- 36.0142 26.0825 68.3593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.10 0.02 -0.01 0.00 0.08 0.05 0.02 0.05 2 6 -0.18 0.07 0.07 -0.06 0.05 -0.07 -0.02 0.07 -0.05 3 6 -0.17 -0.06 0.02 0.00 -0.02 0.22 -0.01 -0.04 0.19 4 6 0.14 -0.03 0.09 -0.03 0.03 -0.19 -0.08 0.00 -0.19 5 6 0.15 0.04 -0.05 0.03 -0.01 0.08 -0.02 -0.10 0.06 6 6 0.20 0.12 0.01 0.02 0.01 -0.08 0.02 0.00 -0.06 7 1 -0.30 -0.09 -0.10 -0.02 -0.06 0.20 0.04 -0.04 0.13 8 1 -0.07 0.08 0.04 -0.10 0.07 -0.39 -0.05 0.09 -0.32 9 1 0.02 0.05 -0.24 0.09 -0.04 0.36 0.01 -0.12 0.34 10 1 0.28 -0.02 -0.01 0.00 0.01 -0.22 -0.05 0.09 -0.12 11 8 0.05 -0.02 0.02 0.02 0.01 0.00 0.00 -0.01 0.05 12 8 0.21 0.17 -0.10 0.07 -0.14 0.04 -0.03 0.32 -0.17 13 16 -0.13 -0.02 0.02 -0.05 0.10 -0.01 0.09 -0.18 0.05 14 6 -0.03 -0.24 -0.07 0.06 -0.12 0.04 -0.09 0.08 0.03 15 1 -0.03 -0.48 0.05 0.19 0.14 -0.10 -0.03 0.23 -0.05 16 1 -0.13 -0.07 0.18 0.00 -0.32 -0.19 -0.46 0.01 0.02 17 6 0.08 -0.08 -0.01 -0.03 0.00 -0.10 -0.01 0.03 -0.02 18 1 0.12 -0.12 -0.07 -0.06 0.15 0.23 -0.17 0.10 0.19 19 1 0.05 -0.06 -0.02 0.11 -0.34 0.00 0.12 -0.21 0.04 16 17 18 A A A Frequencies -- 746.9342 792.7308 828.0961 Red. masses -- 4.9335 1.2671 4.6026 Frc consts -- 1.6217 0.4692 1.8596 IR Inten -- 22.8171 47.7453 13.0681 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 2 6 -0.06 0.16 0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 3 6 -0.06 0.08 -0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 4 6 -0.03 0.01 0.08 0.01 0.01 -0.01 0.10 0.10 0.04 5 6 -0.03 -0.05 0.01 0.00 0.02 0.05 -0.02 0.28 0.01 6 6 0.00 -0.06 0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 7 1 -0.03 -0.13 -0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 8 1 -0.17 0.15 -0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 9 1 -0.03 -0.03 -0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 1 -0.07 0.02 -0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 11 8 0.02 0.01 0.06 0.00 0.00 0.01 0.01 0.00 0.01 12 8 0.03 0.03 -0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 13 16 0.12 0.08 0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 14 6 0.01 0.06 -0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 15 1 0.02 -0.06 0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 16 1 0.11 0.15 0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 17 6 -0.21 -0.38 -0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 18 1 -0.22 -0.32 -0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 1 -0.31 -0.39 -0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8120 873.4497 897.5070 Red. masses -- 1.9668 2.7209 1.4063 Frc consts -- 0.8467 1.2230 0.6674 IR Inten -- 41.4341 16.6591 10.1412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.04 -0.01 0.02 0.04 0.00 0.00 -0.03 2 6 0.02 -0.10 -0.05 0.06 -0.15 0.02 -0.02 0.01 -0.09 3 6 0.04 -0.03 -0.02 0.06 -0.05 -0.01 0.00 0.00 0.00 4 6 0.00 0.02 0.09 -0.02 0.09 -0.05 -0.01 0.01 -0.05 5 6 0.03 -0.01 0.02 0.06 0.09 -0.04 0.02 0.01 0.09 6 6 0.06 0.04 -0.02 0.10 0.03 -0.01 0.02 -0.01 0.06 7 1 0.03 0.03 0.32 -0.03 0.08 -0.26 0.03 -0.02 0.18 8 1 0.15 -0.12 0.26 0.11 -0.10 -0.31 0.09 -0.05 0.53 9 1 0.00 0.02 -0.20 0.19 0.07 0.25 -0.06 0.06 -0.51 10 1 0.10 -0.01 0.11 0.16 -0.07 -0.06 -0.05 0.02 -0.43 11 8 0.02 0.01 0.05 -0.01 0.00 -0.01 -0.01 0.00 -0.02 12 8 -0.03 0.00 0.00 -0.02 0.03 0.00 0.00 0.01 -0.02 13 16 0.02 -0.01 0.01 0.04 0.03 0.00 0.00 0.01 0.00 14 6 -0.02 -0.02 0.01 -0.06 -0.11 0.00 0.01 -0.03 0.06 15 1 -0.04 0.00 0.00 -0.12 -0.08 0.01 0.04 0.19 -0.05 16 1 -0.05 -0.04 -0.01 -0.16 -0.12 -0.02 -0.11 -0.19 -0.12 17 6 -0.10 0.10 -0.15 -0.22 -0.03 0.11 -0.02 -0.02 0.05 18 1 -0.02 0.33 0.40 -0.43 -0.16 -0.22 -0.12 -0.10 -0.11 19 1 -0.38 -0.47 -0.02 -0.22 0.38 0.02 0.12 0.18 0.01 22 23 24 A A A Frequencies -- 943.8554 971.1656 984.4253 Red. masses -- 1.6090 1.7345 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2965 8.7339 0.4718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.00 0.00 0.00 -0.02 0.01 -0.15 2 6 0.02 -0.02 0.05 0.00 0.00 -0.10 0.01 0.00 0.11 3 6 0.02 -0.01 0.08 0.02 -0.01 0.12 -0.01 0.00 -0.06 4 6 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 0.02 -0.01 0.10 -0.01 0.01 -0.09 -0.01 0.01 -0.07 6 6 0.00 0.01 -0.04 0.02 0.00 0.10 0.02 -0.01 0.13 7 1 0.09 -0.03 0.50 0.02 0.02 0.01 0.09 -0.06 0.58 8 1 -0.03 0.01 -0.29 0.08 -0.05 0.43 -0.08 0.05 -0.43 9 1 -0.08 0.04 -0.47 0.06 -0.04 0.42 0.04 -0.02 0.25 10 1 0.04 -0.01 0.19 -0.08 0.05 -0.47 -0.09 0.04 -0.52 11 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 12 8 0.00 -0.01 0.03 0.01 -0.02 0.03 0.00 0.01 -0.01 13 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.03 -0.11 -0.05 0.04 -0.13 0.02 -0.01 0.05 15 1 -0.05 -0.35 0.08 -0.01 -0.38 0.08 -0.01 0.14 -0.03 16 1 0.12 0.29 0.22 0.10 0.33 0.25 -0.03 -0.12 -0.09 17 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.04 -0.05 0.01 0.01 0.00 0.06 0.00 0.00 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 -- 1058.0228 1070.2252 1092.8534 Red. masses -- 2.3505 5.2944 1.7031 Frc consts -- 1.5502 3.5729 1.1984 IR Inten -- 96.1264 123.8193 39.8925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.01 0.04 0.19 0.01 0.00 0.05 0.00 2 6 0.07 0.01 -0.01 -0.17 0.00 0.03 -0.05 0.02 0.01 3 6 -0.05 0.05 0.03 0.12 -0.16 -0.02 0.03 -0.05 0.00 4 6 -0.06 -0.07 -0.09 0.11 0.17 -0.03 0.02 0.04 -0.07 5 6 0.08 0.04 0.02 -0.17 -0.05 0.03 -0.04 0.00 0.03 6 6 -0.02 0.07 0.00 0.05 -0.18 -0.02 0.01 -0.05 -0.01 7 1 0.07 0.09 0.00 -0.17 -0.25 0.00 -0.07 -0.11 0.00 8 1 -0.15 -0.01 -0.01 0.40 0.05 -0.06 0.13 0.04 -0.03 9 1 -0.13 0.04 -0.10 0.38 0.00 -0.10 0.16 0.03 -0.10 10 1 0.12 -0.14 -0.03 -0.27 0.29 0.07 -0.05 0.03 0.00 11 8 0.01 0.01 0.19 0.01 0.01 0.27 0.00 0.00 -0.13 12 8 0.01 0.00 0.00 0.06 -0.05 -0.02 0.00 0.00 0.00 13 16 0.00 -0.01 -0.09 -0.01 0.00 -0.14 0.00 0.00 0.08 14 6 -0.02 0.00 0.00 -0.06 0.08 0.02 0.01 0.01 -0.01 15 1 0.03 -0.01 -0.01 -0.06 -0.06 0.06 0.02 -0.01 0.00 16 1 0.06 0.01 -0.01 -0.09 0.04 0.03 -0.07 0.04 0.05 17 6 0.00 -0.01 0.06 0.06 0.00 0.03 0.01 -0.01 0.03 18 1 0.58 -0.05 -0.09 -0.17 -0.09 -0.13 0.59 0.01 -0.02 19 1 -0.66 0.13 -0.05 -0.14 0.10 -0.02 -0.71 0.06 -0.04 28 29 30 A A A Frequencies -- 1114.5256 1151.4844 1155.4033 Red. masses -- 5.7640 1.2209 1.3541 Frc consts -- 4.2184 0.9538 1.0651 IR Inten -- 37.0831 4.8573 4.0782 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 -0.02 0.01 0.00 0.00 -0.08 0.05 0.02 2 6 0.01 0.00 0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 3 6 -0.10 -0.10 -0.04 0.01 0.06 -0.03 -0.03 0.00 -0.01 4 6 0.05 -0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 5 6 0.02 0.11 0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 6 6 0.02 0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 7 1 0.07 -0.07 -0.02 0.08 0.15 0.00 0.16 0.52 0.02 8 1 -0.07 -0.01 -0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 9 1 -0.24 0.07 0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 1 0.08 -0.05 -0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 11 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.28 -0.18 -0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 13 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 15 1 0.26 0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 16 1 -0.61 0.10 0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 17 6 -0.09 0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 18 1 -0.03 0.10 0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 19 1 0.05 0.05 0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 31 32 33 A A A Frequencies -- 1162.4852 1204.4156 1234.9571 Red. masses -- 1.3681 1.1578 1.1516 Frc consts -- 1.0893 0.9895 1.0348 IR Inten -- 22.2498 39.4748 44.2554 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 2 6 -0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 -0.01 -0.01 3 6 -0.02 0.06 0.03 0.02 0.01 0.00 -0.01 0.03 0.00 4 6 0.00 0.06 0.00 -0.03 0.00 0.02 -0.06 -0.01 0.01 5 6 0.02 -0.06 -0.01 -0.01 0.02 0.00 0.02 0.02 0.00 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 7 1 0.24 0.48 0.01 -0.07 -0.15 0.00 -0.19 -0.39 0.00 8 1 -0.26 -0.09 0.05 -0.05 -0.01 0.01 0.27 0.01 -0.04 9 1 0.27 -0.03 -0.05 0.26 0.04 -0.02 0.35 0.05 -0.05 10 1 -0.26 0.38 0.08 -0.06 0.12 0.02 -0.14 0.21 0.04 11 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 14 6 -0.07 -0.01 0.04 -0.01 -0.01 0.00 -0.02 0.01 0.01 15 1 -0.42 0.00 0.11 0.02 0.01 -0.01 0.04 -0.08 0.03 16 1 0.29 -0.07 -0.13 -0.03 0.01 0.02 -0.01 -0.05 -0.07 17 6 0.03 -0.02 0.00 -0.07 -0.07 -0.04 -0.04 0.04 0.02 18 1 0.10 -0.04 -0.06 0.45 0.22 0.46 0.27 -0.16 -0.39 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 -- 1242.7035 1245.3076 1275.7827 Red. masses -- 1.1672 1.2187 1.4398 Frc consts -- 1.0620 1.1135 1.3807 IR Inten -- 19.0383 4.0520 46.0497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 2 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.03 0.01 3 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 4 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.06 0.01 -0.01 5 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 6 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 7 1 -0.04 -0.08 0.00 0.03 0.07 0.00 0.22 0.35 0.00 8 1 0.28 0.02 -0.05 -0.29 -0.03 0.05 0.20 -0.01 -0.03 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.31 0.00 0.05 10 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 15 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 16 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 17 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 18 1 -0.25 0.04 0.11 0.27 -0.08 -0.20 0.35 -0.03 -0.12 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 -- 1282.1104 1304.2871 1347.7176 Red. masses -- 2.0704 1.3120 4.2163 Frc consts -- 2.0052 1.3150 4.5121 IR Inten -- 32.6845 16.4675 1.8278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 2 6 0.03 -0.05 -0.01 -0.03 0.01 0.00 0.10 0.15 0.00 3 6 0.05 0.16 0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 4 6 -0.06 0.13 0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 5 6 -0.01 -0.06 0.00 0.05 0.00 -0.01 0.14 -0.11 -0.03 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 7 1 -0.08 -0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 8 1 0.65 0.02 -0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 9 1 -0.60 -0.10 0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 10 1 0.06 -0.10 -0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 11 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.01 0.00 13 16 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.14 -0.07 0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 15 1 0.06 0.01 -0.03 -0.50 0.07 0.09 0.14 -0.10 -0.01 16 1 0.10 -0.04 -0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 17 6 0.09 -0.07 -0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 18 1 0.09 0.01 0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 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 -- 1477.8355 1535.3732 1645.1206 Red. masses -- 4.6873 4.9070 10.4016 Frc consts -- 6.0315 6.8154 16.5861 IR Inten -- 18.4898 35.5181 0.9457 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.17 -0.01 -0.04 0.22 0.03 0.26 0.40 -0.01 2 6 0.06 -0.17 -0.03 0.20 -0.04 -0.04 -0.34 -0.19 0.04 3 6 -0.26 0.05 0.05 -0.17 -0.19 0.01 0.11 0.32 0.01 4 6 0.24 0.11 -0.03 -0.23 0.16 0.05 -0.17 -0.44 -0.01 5 6 -0.01 -0.18 -0.02 0.20 0.08 -0.03 0.26 0.13 -0.03 6 6 -0.20 0.12 0.04 0.00 -0.23 -0.02 -0.08 -0.20 -0.01 7 1 -0.17 -0.52 -0.02 -0.18 -0.15 0.02 -0.02 -0.14 -0.01 8 1 -0.09 -0.15 0.00 -0.48 -0.09 0.07 0.18 -0.07 -0.03 9 1 0.05 -0.14 -0.02 -0.49 0.01 0.08 -0.02 0.04 0.01 10 1 0.22 -0.47 -0.08 -0.21 0.14 0.05 -0.07 -0.06 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 0.01 -0.01 0.04 0.05 0.00 -0.02 -0.04 0.00 15 1 -0.06 0.04 -0.01 0.08 0.06 -0.04 -0.08 -0.05 0.06 16 1 -0.07 0.02 0.05 0.11 0.05 0.02 -0.12 -0.04 -0.03 17 6 -0.08 0.00 0.01 0.07 -0.05 -0.02 0.00 0.03 0.00 18 1 0.12 0.00 0.00 0.09 -0.02 -0.03 -0.20 0.01 0.04 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 -- 1647.6058 2647.9311 2663.5076 Red. masses -- 10.6741 1.0840 1.0861 Frc consts -- 17.0722 4.4780 4.5396 IR Inten -- 16.7191 51.1930 102.2670 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.03 0.00 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 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.00 0.02 -0.01 0.08 0.00 0.00 0.00 15 1 0.10 0.01 -0.02 -0.17 -0.34 -0.73 0.00 0.00 -0.01 16 1 0.14 0.02 -0.01 -0.09 0.45 -0.33 0.00 0.00 0.00 17 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 18 1 0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 0.62 -0.27 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 -- 2711.6862 2732.1818 2747.7524 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5292 4.6097 4.7578 IR Inten -- 65.6156 102.7278 26.5652 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 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.21 -0.09 8 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 10 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 16 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 18 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -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 -- 2752.4797 2757.7559 2767.2984 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8692 IR Inten -- 45.8155 205.8785 130.8297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 2 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 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 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 7 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 8 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 9 1 0.03 -0.44 -0.04 -0.05 0.67 0.07 -0.03 0.44 0.04 10 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 839.672282449.573002932.60149 X 0.99998 0.00114 -0.00652 Y -0.00097 0.99966 0.02605 Z 0.00655 -0.02604 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) 0.10315 0.03536 0.02953 Rotational constants (GHZ): 2.14934 0.73676 0.61541 Zero-point vibrational energy 355779.7 (Joules/Mol) 85.03339 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.88 139.87 203.33 324.41 366.62 (Kelvin) 423.62 487.73 565.47 589.99 628.80 654.36 818.25 883.20 919.77 954.18 1074.67 1140.56 1191.44 1229.88 1256.70 1291.31 1358.00 1397.29 1416.37 1522.26 1539.81 1572.37 1603.55 1656.73 1662.37 1672.55 1732.88 1776.83 1787.97 1791.72 1835.56 1844.67 1876.58 1939.06 2126.27 2209.06 2366.96 2370.53 3809.78 3832.19 3901.51 3931.00 3953.40 3960.20 3967.79 3981.52 Zero-point correction= 0.135509 (Hartree/Particle) Thermal correction to Energy= 0.145010 Thermal correction to Enthalpy= 0.145954 Thermal correction to Gibbs Free Energy= 0.099699 Sum of electronic and zero-point Energies= 0.057501 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067946 Sum of electronic and thermal Free Energies= 0.021691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.995 36.592 97.353 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.909 Vibration 1 0.593 1.984 5.987 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 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 0.138628D-45 -45.858150 -105.592292 Total V=0 0.296266D+17 16.471682 37.927449 Vib (Bot) 0.184189D-59 -59.734737 -137.544315 Vib (Bot) 1 0.747151D+01 0.873408 2.011097 Vib (Bot) 2 0.211216D+01 0.324727 0.747711 Vib (Bot) 3 0.143832D+01 0.157855 0.363474 Vib (Bot) 4 0.875227D+00 -0.057879 -0.133271 Vib (Bot) 5 0.764166D+00 -0.116812 -0.268970 Vib (Bot) 6 0.647923D+00 -0.188477 -0.433984 Vib (Bot) 7 0.548107D+00 -0.261135 -0.601285 Vib (Bot) 8 0.455804D+00 -0.341222 -0.785693 Vib (Bot) 9 0.431426D+00 -0.365093 -0.840658 Vib (Bot) 10 0.396486D+00 -0.401772 -0.925115 Vib (Bot) 11 0.375584D+00 -0.425293 -0.979273 Vib (Bot) 12 0.270962D+00 -0.567091 -1.305776 Vib (Bot) 13 0.239776D+00 -0.620195 -1.428052 Vib (V=0) 0.393636D+03 2.595095 5.975427 Vib (V=0) 1 0.798822D+01 0.902450 2.077968 Vib (V=0) 2 0.267053D+01 0.426598 0.982278 Vib (V=0) 3 0.202275D+01 0.305941 0.704456 Vib (V=0) 4 0.150798D+01 0.178395 0.410771 Vib (V=0) 5 0.141321D+01 0.150206 0.345863 Vib (V=0) 6 0.131842D+01 0.120052 0.276431 Vib (V=0) 7 0.124190D+01 0.094088 0.216645 Vib (V=0) 8 0.117658D+01 0.070621 0.162610 Vib (V=0) 9 0.116040D+01 0.064608 0.148765 Vib (V=0) 10 0.113812D+01 0.056189 0.129381 Vib (V=0) 11 0.112535D+01 0.051288 0.118095 Vib (V=0) 12 0.106870D+01 0.028856 0.066444 Vib (V=0) 13 0.105452D+01 0.023055 0.053086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879170D+06 5.944073 13.686734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013166 0.000017455 0.000006690 2 6 0.000006929 0.000018817 0.000008091 3 6 0.000013727 -0.000020634 0.000008701 4 6 -0.000076358 -0.000000947 -0.000029484 5 6 0.000037079 -0.000002623 0.000010185 6 6 -0.000011484 -0.000030248 -0.000016166 7 1 0.000005920 -0.000001614 -0.000001146 8 1 -0.000002757 -0.000002624 -0.000001979 9 1 -0.000006070 0.000003027 -0.000000680 10 1 0.000005204 0.000005034 0.000001876 11 8 0.000004863 -0.000032774 0.000007565 12 8 -0.000009569 -0.000022371 0.000067267 13 16 0.000007155 0.000045540 -0.000036750 14 6 0.000034177 0.000014815 -0.000072131 15 1 0.000001494 -0.000008426 0.000009915 16 1 -0.000023033 -0.000014727 0.000010810 17 6 0.000039664 0.000015490 0.000019623 18 1 0.000004323 0.000013806 -0.000007873 19 1 -0.000018100 0.000003004 0.000015487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076358 RMS 0.000023603 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048338 RMS 0.000010973 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 0.00316 0.00778 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03424 0.03736 0.04383 0.04581 Eigenvalues --- 0.05348 0.07474 0.08151 0.08911 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14501 0.15119 0.15694 0.15868 0.16005 Eigenvalues --- 0.16696 0.19264 0.20708 0.24243 0.24996 Eigenvalues --- 0.25241 0.25462 0.26354 0.26496 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37862 0.40878 Eigenvalues --- 0.48197 0.49699 0.52475 0.53136 0.53990 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 77.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089128 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 0.00000 0.00000 -0.00005 -0.00005 2.63332 R2 2.64555 0.00002 0.00000 0.00010 0.00010 2.64565 R3 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R4 2.65764 0.00001 0.00000 0.00005 0.00005 2.65769 R5 2.05951 0.00000 0.00000 -0.00002 -0.00002 2.05949 R6 2.65464 -0.00002 0.00000 -0.00006 -0.00006 2.65458 R7 2.84452 -0.00001 0.00000 -0.00002 -0.00002 2.84451 R8 2.66238 0.00002 0.00000 0.00010 0.00010 2.66248 R9 2.81666 -0.00005 0.00000 -0.00014 -0.00014 2.81652 R10 2.63298 -0.00001 0.00000 -0.00008 -0.00008 2.63290 R11 2.05762 0.00000 0.00000 -0.00002 -0.00002 2.05760 R12 2.05752 0.00000 0.00000 0.00002 0.00002 2.05753 R13 2.76662 -0.00003 0.00000 -0.00009 -0.00009 2.76654 R14 3.18825 0.00002 0.00000 0.00022 0.00022 3.18848 R15 2.69688 -0.00001 0.00000 0.00002 0.00002 2.69690 R16 3.44483 -0.00001 0.00000 0.00007 0.00007 3.44490 R17 2.10132 -0.00001 0.00000 -0.00009 -0.00009 2.10124 R18 2.09952 0.00002 0.00000 0.00011 0.00011 2.09963 R19 2.09413 0.00000 0.00000 -0.00003 -0.00003 2.09409 R20 2.09674 0.00001 0.00000 0.00005 0.00005 2.09679 A1 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A2 2.09724 0.00001 0.00000 0.00008 0.00008 2.09731 A3 2.09651 -0.00001 0.00000 -0.00009 -0.00009 2.09642 A4 2.10891 -0.00001 0.00000 -0.00008 -0.00008 2.10883 A5 2.08573 0.00001 0.00000 0.00010 0.00010 2.08584 A6 2.08854 0.00000 0.00000 -0.00002 -0.00002 2.08852 A7 2.08616 0.00002 0.00000 0.00010 0.00010 2.08626 A8 2.03647 0.00000 0.00000 0.00003 0.00003 2.03651 A9 2.16020 -0.00002 0.00000 -0.00013 -0.00013 2.16006 A10 2.08049 -0.00001 0.00000 -0.00004 -0.00004 2.08045 A11 2.14552 0.00001 0.00000 -0.00004 -0.00004 2.14548 A12 2.05699 -0.00001 0.00000 0.00008 0.00008 2.05708 A13 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A14 2.08781 -0.00001 0.00000 -0.00007 -0.00007 2.08774 A15 2.08667 0.00001 0.00000 0.00010 0.00010 2.08676 A16 2.09267 0.00000 0.00000 0.00003 0.00003 2.09271 A17 2.09490 -0.00001 0.00000 -0.00011 -0.00011 2.09479 A18 2.09561 0.00001 0.00000 0.00008 0.00008 2.09569 A19 2.05630 -0.00002 0.00000 -0.00027 -0.00027 2.05603 A20 1.91603 0.00002 0.00000 0.00036 0.00036 1.91639 A21 1.87763 -0.00001 0.00000 0.00005 0.00005 1.87767 A22 1.69712 -0.00001 0.00000 -0.00054 -0.00054 1.69659 A23 2.00151 0.00002 0.00000 0.00006 0.00006 2.00158 A24 1.92867 0.00000 0.00000 0.00008 0.00008 1.92875 A25 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A26 1.88226 0.00000 0.00000 0.00008 0.00008 1.88233 A27 1.78385 -0.00003 0.00000 -0.00028 -0.00028 1.78357 A28 1.90892 0.00000 0.00000 0.00005 0.00005 1.90897 A29 1.98456 0.00001 0.00000 -0.00031 -0.00031 1.98425 A30 1.93636 -0.00001 0.00000 0.00009 0.00009 1.93645 A31 1.91344 0.00000 0.00000 0.00005 0.00005 1.91348 A32 1.89552 -0.00001 0.00000 0.00008 0.00008 1.89559 A33 1.87522 -0.00001 0.00000 -0.00018 -0.00018 1.87503 A34 1.85319 0.00001 0.00000 0.00032 0.00032 1.85352 D1 0.00341 0.00000 0.00000 0.00000 0.00000 0.00340 D2 -3.13594 0.00000 0.00000 -0.00002 -0.00002 -3.13596 D3 -3.14084 0.00000 0.00000 -0.00002 -0.00002 -3.14086 D4 0.00300 0.00000 0.00000 -0.00004 -0.00004 0.00297 D5 -0.00194 0.00000 0.00000 0.00008 0.00008 -0.00185 D6 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13762 D7 -3.14088 0.00000 0.00000 0.00010 0.00010 -3.14078 D8 -0.00132 0.00000 0.00000 0.00001 0.00001 -0.00131 D9 -0.00318 0.00000 0.00000 -0.00012 -0.00012 -0.00330 D10 -3.11713 0.00000 0.00000 -0.00001 -0.00001 -3.11714 D11 3.13616 0.00000 0.00000 -0.00010 -0.00010 3.13606 D12 0.02221 0.00000 0.00000 0.00001 0.00001 0.02222 D13 0.00148 0.00000 0.00000 0.00016 0.00016 0.00164 D14 3.12225 0.00000 0.00000 0.00015 0.00015 3.12240 D15 3.11336 0.00000 0.00000 0.00004 0.00004 3.11340 D16 -0.04905 0.00000 0.00000 0.00003 0.00003 -0.04902 D17 -2.93490 0.00001 0.00000 -0.00092 -0.00092 -2.93582 D18 1.21665 0.00000 0.00000 -0.00114 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.00000693,-0.00001882,-0.00000809,-0.00001373,0.00002063,-0.00000870,0 .00007636,0.00000095,0.00002948,-0.00003708,0.00000262,-0.00001019,0.0 0001148,0.00003025,0.00001617,-0.00000592,0.00000161,0.00000115,0.0000 0276,0.00000262,0.00000198,0.00000607,-0.00000303,0.00000068,-0.000005 20,-0.00000503,-0.00000188,-0.00000486,0.00003277,-0.00000757,0.000009 57,0.00002237,-0.00006727,-0.00000715,-0.00004554,0.00003675,-0.000034 18,-0.00001482,0.00007213,-0.00000149,0.00000843,-0.00000991,0.0000230 3,0.00001473,-0.00001081,-0.00003966,-0.00001549,-0.00001962,-0.000004 32,-0.00001381,0.00000787,0.00001810,-0.00000300,-0.00001549|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:03:05 2018.