Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10524. 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 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99802 -0.93114 0.16235 C -1.7249 -1.4898 0.04088 C -0.60531 -0.66524 -0.16352 C -0.77936 0.73128 -0.22356 C -2.06021 1.28435 -0.09792 C -3.16866 0.45583 0.08664 H 0.96984 -1.34011 -1.43925 H -3.86165 -1.57711 0.31519 H -1.60162 -2.56971 0.09693 C 0.73762 -1.26646 -0.35323 C 0.42662 1.61463 -0.37216 H -2.1927 2.36487 -0.14207 H -4.16334 0.8884 0.17705 H 0.23414 2.67069 -0.09451 O 1.77726 1.00321 -0.43528 S 1.90828 -0.77662 -0.91317 O 3.33691 -0.27733 -0.26373 H 0.78972 -2.30742 0.01655 H 0.85364 1.58275 -1.39303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.113 estimate D2E/DX2 ! ! R14 R(10,16) 1.3871 estimate D2E/DX2 ! ! R15 R(10,18) 1.1059 estimate D2E/DX2 ! ! R16 R(11,14) 1.1088 estimate D2E/DX2 ! ! R17 R(11,15) 1.4839 estimate D2E/DX2 ! ! R18 R(11,19) 1.107 estimate D2E/DX2 ! ! R19 R(15,16) 1.8475 estimate D2E/DX2 ! ! R20 R(16,17) 1.6468 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2148 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8741 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.911 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2994 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7381 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9606 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3039 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1292 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5427 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0395 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.209 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7131 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2323 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9423 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8253 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8999 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0539 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0454 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.9049 estimate D2E/DX2 ! ! A20 A(3,10,16) 132.2602 estimate D2E/DX2 ! ! A21 A(3,10,18) 112.4169 estimate D2E/DX2 ! ! A22 A(7,10,16) 56.8645 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.7224 estimate D2E/DX2 ! ! A24 A(16,10,18) 115.317 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.3238 estimate D2E/DX2 ! ! A26 A(4,11,15) 119.5114 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.5781 estimate D2E/DX2 ! ! A28 A(14,11,15) 124.1313 estimate D2E/DX2 ! ! A29 A(14,11,19) 108.9845 estimate D2E/DX2 ! ! A30 A(15,11,19) 66.2858 estimate D2E/DX2 ! ! A31 A(11,15,16) 118.1956 estimate D2E/DX2 ! ! A32 A(10,16,15) 100.1331 estimate D2E/DX2 ! ! A33 A(10,16,17) 132.8463 estimate D2E/DX2 ! ! A34 A(15,16,17) 70.5757 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2483 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7538 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6662 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1607 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6276 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7127 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.4579 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.2018 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9801 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.2397 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5156 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.2647 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8448 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 176.9193 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.3675 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.8685 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 96.9495 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 159.7889 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -19.2658 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -81.248 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -18.4086 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 162.5368 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0215 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8453 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.7514 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.1154 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -161.8972 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -0.7826 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 73.8429 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 15.8513 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 176.966 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -108.4086 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.7611 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.5792 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.1058 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.5539 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 33.7175 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 106.5596 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 121.2074 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -165.9504 estimate D2E/DX2 ! ! D41 D(18,10,16,15) -147.2493 estimate D2E/DX2 ! ! D42 D(18,10,16,17) -74.4071 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 20.8648 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 179.8214 estimate D2E/DX2 ! ! D45 D(19,11,15,16) -82.6226 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -33.5601 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -165.5869 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 -2.998024 -0.931140 0.162353 2 6 0 -1.724900 -1.489799 0.040877 3 6 0 -0.605310 -0.665235 -0.163517 4 6 0 -0.779358 0.731278 -0.223557 5 6 0 -2.060207 1.284353 -0.097915 6 6 0 -3.168662 0.455826 0.086644 7 1 0 0.969842 -1.340112 -1.439254 8 1 0 -3.861649 -1.577111 0.315191 9 1 0 -1.601620 -2.569709 0.096931 10 6 0 0.737624 -1.266457 -0.353233 11 6 0 0.426617 1.614630 -0.372164 12 1 0 -2.192697 2.364867 -0.142065 13 1 0 -4.163344 0.888404 0.177053 14 1 0 0.234136 2.670692 -0.094514 15 8 0 1.777259 1.003207 -0.435282 16 16 0 1.908282 -0.776620 -0.913171 17 8 0 3.336906 -0.277330 -0.263729 18 1 0 0.789724 -2.307424 0.016545 19 1 0 0.853637 1.582745 -1.393034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395601 0.000000 3 C 2.429398 1.405405 0.000000 4 C 2.799114 2.428406 1.408597 0.000000 5 C 2.419845 2.797787 2.433500 1.400804 0.000000 6 C 1.399473 2.423221 2.808938 2.425051 1.396134 7 H 4.298414 3.078121 2.136368 2.971242 4.227080 8 H 1.089259 2.156054 3.415322 3.888371 3.406439 9 H 2.153865 1.088368 2.165061 3.416920 3.886137 10 C 3.785939 2.503843 1.483554 2.511771 3.794691 11 C 4.300560 3.799619 2.511213 1.502255 2.523606 12 H 3.406594 3.887255 3.420786 2.161662 1.089501 13 H 2.160770 3.408871 3.897357 3.411237 2.157677 14 H 4.846239 4.600635 3.440616 2.192065 2.680664 15 O 5.186733 4.325151 2.921334 2.579741 3.862513 16 S 5.025184 3.823460 2.625364 3.157964 4.545455 17 O 6.382817 5.213900 3.962522 4.238223 5.620959 18 H 4.032673 2.644322 2.162250 3.428320 4.586510 19 H 4.855321 4.259751 2.948500 2.181592 3.202633 6 7 8 9 10 6 C 0.000000 7 H 4.762455 0.000000 8 H 2.159930 5.145634 0.000000 9 H 3.407285 3.237930 2.478027 0.000000 10 C 4.291715 1.113010 4.657962 2.715359 0.000000 11 C 3.805176 3.188146 5.389702 4.673595 2.897886 12 H 2.156213 5.040954 4.305075 4.975594 4.670962 13 H 1.088435 5.824803 2.487743 4.304346 5.379974 14 H 4.064171 4.293732 5.914993 5.555939 3.977635 15 O 5.003416 2.674140 6.246482 4.946292 2.497789 16 S 5.319203 1.214478 5.953299 4.068770 1.387052 17 O 6.556119 2.848571 7.337832 5.456567 2.782562 18 H 4.827969 1.757124 4.717819 2.407028 1.105922 19 H 4.431510 2.925531 5.927617 5.048877 3.035226 11 12 13 14 15 11 C 0.000000 12 H 2.734338 0.000000 13 H 4.679400 2.482988 0.000000 14 H 1.108786 2.446489 4.752697 0.000000 15 O 1.483933 4.207214 5.973182 2.297359 0.000000 16 S 2.864629 5.223177 6.389487 3.918792 1.847520 17 O 3.472903 6.129643 7.603090 4.283299 2.025267 18 H 3.957960 5.545295 5.896776 5.010255 3.484200 19 H 1.107040 3.384788 5.302582 1.803764 1.451286 16 17 18 19 16 S 0.000000 17 O 1.646825 0.000000 18 H 2.111612 3.269246 0.000000 19 H 2.628526 3.301793 4.138165 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 3.014857 -0.959196 -0.080612 2 6 0 1.714954 -1.465106 -0.125436 3 6 0 0.613011 -0.594445 -0.072177 4 6 0 0.834831 0.794385 0.005875 5 6 0 2.142702 1.294370 0.047599 6 6 0 3.230856 0.420365 0.012555 7 1 0 -1.141939 -1.194590 0.988033 8 1 0 3.863830 -1.640675 -0.116880 9 1 0 1.555886 -2.539611 -0.193852 10 6 0 -0.766721 -1.139497 -0.058374 11 6 0 -0.342966 1.726791 -0.007681 12 1 0 2.312476 2.369008 0.105419 13 1 0 4.245711 0.811772 0.052048 14 1 0 -0.072643 2.771871 -0.260936 15 8 0 -1.714179 1.170791 -0.120362 16 16 0 -1.979524 -0.598229 0.341688 17 8 0 -3.289141 -0.047321 -0.491039 18 1 0 -0.812614 -2.180601 -0.428588 19 1 0 -0.900902 1.720726 0.948462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5458108 0.6782107 0.5476169 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.697253485774 -1.812617002627 -0.152335461917 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 3.240793442010 -2.768648353114 -0.237039428142 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 1.158422778808 -1.123338836074 -0.136394388081 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 1.577601332428 1.501170351334 0.011101907785 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 4.049119319561 2.446004383401 0.089948287614 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 6.105432684853 0.794375142796 0.023725440121 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 -2.157951973856 -2.257448878654 1.867111193307 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.301581419396 -3.100426658969 -0.220870743216 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 2.940198055563 -4.799169582556 -0.366326614932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.448892565698 -2.153337153073 -0.110311781252 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.648112236699 3.263162602685 -0.014515023261 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.369946277213 4.476775844303 0.199213622045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 8.023230850097 1.534026841130 0.098355557716 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.137275492017 5.238077873997 -0.493098277381 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 O15 Shell 15 SP 6 bf 39 - 42 -3.239328280574 2.212474003791 -0.227451642188 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.740757789448 -1.130489088374 0.645697555270 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 O17 Shell 17 SP 6 bf 52 - 55 -6.215576381180 -0.089423717902 -0.927928660919 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.535618349100 -4.120739375887 -0.809913491291 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 -1.702458308306 3.251700251540 1.792332977091 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 342.1027256738 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) = 0.314893498060 A.U. after 24 cycles NFock= 23 Conv=0.55D-08 -V/T= 1.0092 ********************************************************************** 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 -- -1.28803 -1.10914 -1.04285 -0.99262 -0.97098 Alpha occ. eigenvalues -- -0.93684 -0.85225 -0.80186 -0.79261 -0.69477 Alpha occ. eigenvalues -- -0.67016 -0.63698 -0.60002 -0.59085 -0.56252 Alpha occ. eigenvalues -- -0.55433 -0.53127 -0.52599 -0.50729 -0.49092 Alpha occ. eigenvalues -- -0.46875 -0.45751 -0.41810 -0.40116 -0.37257 Alpha occ. eigenvalues -- -0.36275 -0.35621 -0.33785 -0.30235 Alpha virt. eigenvalues -- -0.02346 -0.00827 -0.00141 0.02806 0.06003 Alpha virt. eigenvalues -- 0.08297 0.10162 0.10749 0.13316 0.14194 Alpha virt. eigenvalues -- 0.15560 0.15604 0.16657 0.16949 0.17226 Alpha virt. eigenvalues -- 0.17712 0.19440 0.20101 0.20581 0.21257 Alpha virt. eigenvalues -- 0.21658 0.21855 0.22543 0.22812 0.24069 Alpha virt. eigenvalues -- 0.24772 0.26263 0.27923 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.28803 -1.10914 -1.04285 -0.99262 -0.97098 1 1 C 1S 0.00324 0.35672 -0.15354 0.22287 0.30185 2 1PX -0.00836 -0.10829 0.03101 0.05432 -0.09679 3 1PY 0.00090 0.08414 -0.00809 0.10187 -0.10888 4 1PZ 0.00066 0.00541 -0.00086 0.00702 -0.00690 5 2 C 1S 0.04309 0.36105 -0.15608 -0.09916 0.42003 6 1PX -0.03999 0.02075 -0.01984 0.16402 0.05045 7 1PY 0.01167 0.13632 -0.01174 -0.00395 -0.00139 8 1PZ 0.00471 0.01104 -0.00266 -0.00222 0.00228 9 3 C 1S 0.17680 0.35577 -0.01763 -0.32933 0.11452 10 1PX -0.10906 0.14123 -0.03950 0.05548 0.08201 11 1PY -0.01728 0.05611 0.12143 0.02637 -0.18418 12 1PZ 0.02094 0.00543 0.00369 -0.00955 -0.01376 13 4 C 1S 0.07332 0.37639 0.21652 -0.14097 -0.31725 14 1PX -0.04124 0.09795 -0.11360 0.11136 -0.09986 15 1PY -0.03973 -0.07577 0.07695 0.08305 -0.12637 16 1PZ 0.00415 -0.00043 0.01020 0.00226 -0.00871 17 5 C 1S 0.00665 0.36138 0.03548 0.17975 -0.41596 18 1PX -0.01042 -0.02791 -0.08248 0.12400 0.06748 19 1PY -0.00739 -0.13442 0.03126 -0.04430 -0.00560 20 1PZ 0.00063 -0.00655 0.00240 -0.00127 -0.00098 21 6 C 1S 0.00114 0.35494 -0.09959 0.34093 -0.10315 22 1PX -0.00445 -0.12820 0.00365 -0.02350 0.07321 23 1PY -0.00146 -0.04873 0.04426 -0.02042 -0.18181 24 1PZ 0.00009 -0.00440 0.00298 -0.00166 -0.01031 25 7 H 1S 0.35493 -0.03204 -0.07563 -0.04855 -0.04131 26 8 H 1S -0.00048 0.10246 -0.05637 0.09077 0.13396 27 9 H 1S 0.02182 0.10403 -0.06550 -0.05617 0.18924 28 10 C 1S 0.52817 -0.00228 -0.11454 -0.17537 -0.01261 29 1PX -0.14772 0.12192 0.02076 -0.19788 0.08026 30 1PY 0.06689 0.01949 0.07561 0.01790 -0.01121 31 1PZ 0.11495 -0.01560 -0.02385 -0.01650 -0.03011 32 11 C 1S 0.05773 0.12063 0.45700 -0.10516 -0.07574 33 1PX -0.01250 0.05387 -0.12934 -0.04145 -0.19681 34 1PY -0.04476 -0.04253 -0.09273 0.02502 -0.00780 35 1PZ 0.01114 0.00800 0.05409 -0.00485 0.00288 36 12 H 1S 0.00062 0.10493 0.02793 0.06898 -0.18710 37 13 H 1S -0.00092 0.10174 -0.03564 0.14099 -0.04588 38 14 H 1S 0.00876 0.04476 0.14969 -0.03585 -0.06083 39 15 O 1S 0.10118 0.01285 0.62089 0.16860 0.36766 40 1PX 0.03148 0.03473 0.21453 -0.06974 0.03477 41 1PY -0.08525 0.02442 0.04207 -0.10140 0.00080 42 1PZ 0.02779 0.00438 0.07729 0.01147 0.02050 43 16 S 1S 0.60000 -0.11856 -0.01354 0.30089 -0.01816 44 1PX 0.23418 0.00675 -0.01769 -0.19095 -0.03567 45 1PY -0.08355 0.01681 0.15506 0.11627 0.08695 46 1PZ -0.05070 0.01861 -0.02176 -0.11991 -0.02584 47 1D 0 -0.03236 0.00450 -0.00021 -0.00731 0.00001 48 1D+1 0.00158 -0.00178 -0.00061 0.02080 0.00288 49 1D-1 -0.00350 0.00020 -0.00043 -0.00840 -0.00253 50 1D+2 0.03741 -0.00375 -0.00871 0.00540 -0.00795 51 1D-2 -0.05260 0.01193 0.02087 -0.01384 0.00864 52 17 O 1S 0.05199 -0.04903 0.04030 0.46284 0.06821 53 1PX 0.07748 -0.02996 0.01230 0.15723 0.01844 54 1PY -0.03139 0.01240 0.00175 -0.05599 0.00273 55 1PZ 0.03371 -0.01675 0.00896 0.09573 0.01015 56 18 H 1S 0.17660 -0.00080 -0.07731 -0.08186 0.01093 57 19 H 1S 0.04455 0.04743 0.28265 -0.03034 0.02814 6 7 8 9 10 O O O O O Eigenvalues -- -0.93684 -0.85225 -0.80186 -0.79261 -0.69477 1 1 C 1S -0.20528 -0.31872 -0.09130 -0.14794 0.21693 2 1PX -0.09744 -0.01033 -0.23116 -0.01068 0.15117 3 1PY -0.09857 0.12446 -0.22692 0.02013 -0.12426 4 1PZ -0.00840 0.00686 -0.01723 0.00032 -0.01285 5 2 C 1S 0.13245 -0.07969 0.32075 0.12606 -0.17134 6 1PX -0.13242 -0.24203 0.06904 -0.16253 0.16684 7 1PY 0.03523 0.05916 -0.11941 -0.11687 -0.05774 8 1PZ -0.00077 0.00092 -0.00525 -0.00911 -0.02053 9 3 C 1S 0.27904 0.23134 -0.23164 -0.00396 -0.08014 10 1PX 0.07359 -0.01330 0.20165 -0.07153 -0.21292 11 1PY 0.05176 -0.06346 -0.13324 -0.31939 0.04171 12 1PZ -0.00806 -0.00671 -0.00767 -0.02618 -0.04304 13 4 C 1S 0.23592 -0.11578 -0.02473 -0.24768 0.14739 14 1PX -0.00852 0.15490 0.24300 -0.02202 0.11933 15 1PY -0.08868 -0.20344 0.20062 0.15877 0.10270 16 1PZ -0.00893 -0.01302 0.01128 0.00600 -0.02642 17 5 C 1S -0.04650 0.17732 0.31612 0.13592 0.11245 18 1PX -0.16783 0.15421 -0.11499 0.19277 -0.23159 19 1PY 0.01495 -0.05351 0.11712 0.10376 0.06869 20 1PZ -0.00237 -0.00120 0.00558 0.00789 -0.01054 21 6 C 1S -0.31843 0.13267 -0.28065 0.14702 -0.16310 22 1PX -0.03519 -0.05762 -0.17953 0.02757 -0.03640 23 1PY 0.03850 0.19952 0.16067 0.17762 -0.14252 24 1PZ 0.00145 0.01173 0.00700 0.01127 -0.01551 25 7 H 1S -0.10336 -0.04098 0.03958 0.01251 -0.04932 26 8 H 1S -0.10101 -0.19193 -0.06326 -0.07801 0.22400 27 9 H 1S 0.05098 -0.05078 0.20910 0.14336 -0.05394 28 10 C 1S -0.07546 0.06034 -0.10931 0.20418 0.29370 29 1PX 0.10497 0.15838 -0.19963 0.14833 0.08986 30 1PY 0.05366 0.02271 -0.08817 -0.22518 -0.22850 31 1PZ -0.06993 -0.04034 0.04104 -0.06279 -0.16788 32 11 C 1S -0.03766 -0.40529 -0.06973 0.23646 -0.15584 33 1PX 0.13051 -0.14806 0.00303 -0.08654 0.05338 34 1PY -0.03142 -0.06183 0.06253 0.14636 -0.07499 35 1PZ -0.01216 -0.04781 -0.00998 0.03264 -0.09530 36 12 H 1S -0.02795 0.06055 0.19828 0.14126 0.07140 37 13 H 1S -0.15489 0.06904 -0.18987 0.11991 -0.12965 38 14 H 1S -0.01494 -0.21946 0.00840 0.16813 -0.09033 39 15 O 1S -0.17315 0.41205 0.15078 -0.10166 0.24235 40 1PX -0.09423 -0.10435 -0.06101 0.11467 -0.08650 41 1PY -0.08959 -0.08369 -0.02816 0.20805 0.02427 42 1PZ -0.01964 -0.02251 0.00686 0.00127 -0.11534 43 16 S 1S 0.09728 -0.07346 0.12841 -0.18369 -0.26793 44 1PX -0.23169 0.02044 0.01061 -0.06451 0.04262 45 1PY 0.11567 0.10929 -0.02555 -0.11659 -0.05581 46 1PZ -0.12848 -0.02205 0.03641 -0.03369 -0.13409 47 1D 0 -0.00061 -0.00121 -0.00001 0.00232 -0.00354 48 1D+1 0.02470 -0.00545 -0.00083 0.00909 -0.02252 49 1D-1 -0.01070 -0.00522 0.00039 0.00863 0.01376 50 1D+2 0.01421 -0.01402 -0.01849 0.01170 -0.01058 51 1D-2 -0.00081 0.01281 -0.00847 -0.01688 -0.01669 52 17 O 1S 0.59400 -0.07206 -0.21376 0.34171 0.16861 53 1PX 0.13003 0.00479 0.02446 -0.06019 -0.07109 54 1PY -0.04954 0.03796 -0.00118 -0.02873 0.03919 55 1PZ 0.08179 -0.00952 0.01540 -0.02585 -0.08553 56 18 H 1S -0.03863 0.02317 -0.00761 0.22477 0.29882 57 19 H 1S -0.06107 -0.15388 -0.02882 0.14185 -0.14732 11 12 13 14 15 O O O O O Eigenvalues -- -0.67016 -0.63698 -0.60002 -0.59085 -0.56252 1 1 C 1S -0.02873 0.07424 0.00682 0.15494 0.06544 2 1PX -0.15987 0.05380 -0.23958 -0.06633 0.27747 3 1PY 0.16791 -0.19118 -0.17543 0.09318 -0.23786 4 1PZ 0.01523 0.01789 -0.03735 0.00503 -0.01895 5 2 C 1S -0.07465 -0.02740 0.02441 -0.12413 -0.07368 6 1PX 0.02291 0.11709 0.30020 0.03899 -0.12206 7 1PY 0.25961 -0.08906 -0.03124 0.32279 0.16442 8 1PZ 0.03079 0.06267 -0.04791 0.02000 -0.00548 9 3 C 1S -0.04626 0.02248 -0.03459 0.10385 0.18821 10 1PX 0.24478 -0.15552 -0.13398 -0.13842 0.18426 11 1PY 0.08889 0.04870 0.22891 -0.21390 0.08325 12 1PZ 0.04482 0.16392 -0.08425 -0.01553 -0.02206 13 4 C 1S -0.00324 -0.04047 -0.06689 -0.25800 -0.03354 14 1PX 0.19054 0.00741 -0.13448 0.10630 0.08494 15 1PY -0.14747 -0.05751 -0.20160 0.06099 -0.23230 16 1PZ 0.01675 0.08439 -0.04961 0.01451 0.00801 17 5 C 1S -0.05234 0.12070 0.06761 0.11521 0.07967 18 1PX -0.07798 0.05363 0.28704 0.03648 -0.00307 19 1PY -0.24913 0.13145 -0.04527 0.10161 0.29337 20 1PZ -0.00625 0.04594 -0.01770 0.00834 0.02299 21 6 C 1S -0.04996 -0.07981 -0.02797 -0.13093 -0.12534 22 1PX -0.21696 -0.01329 -0.21822 -0.29937 0.21568 23 1PY -0.12231 0.08905 0.22774 -0.17386 0.08538 24 1PZ -0.00576 0.02604 -0.00349 -0.01555 0.00841 25 7 H 1S 0.15826 0.27595 -0.18601 -0.07363 -0.05499 26 8 H 1S -0.16093 0.14181 -0.04757 0.00451 0.29383 27 9 H 1S -0.20080 0.02334 0.00399 -0.29550 -0.14064 28 10 C 1S -0.02517 -0.05481 0.10340 0.08438 -0.08651 29 1PX -0.19749 0.18566 -0.13897 0.23399 -0.07913 30 1PY -0.25379 0.21220 0.21207 0.21379 -0.10367 31 1PZ 0.14581 0.45220 -0.25446 -0.06473 -0.10843 32 11 C 1S -0.02944 -0.11275 -0.00566 0.06010 -0.06351 33 1PX -0.22210 -0.09685 -0.18828 -0.03877 -0.24179 34 1PY 0.06627 -0.07572 -0.16789 0.27077 0.03733 35 1PZ 0.02048 0.06548 0.00569 0.06538 0.08283 36 12 H 1S -0.18779 0.14706 0.02909 0.13612 0.24433 37 13 H 1S -0.18166 -0.02555 -0.09671 -0.30282 0.09816 38 14 H 1S -0.01854 -0.12092 -0.13164 0.18285 -0.05362 39 15 O 1S 0.03876 -0.00946 -0.16485 -0.08029 -0.07031 40 1PX 0.11041 0.05302 0.27448 -0.06666 0.11635 41 1PY 0.29758 0.07973 0.04179 -0.06248 0.20418 42 1PZ -0.00109 0.07607 -0.03648 0.08730 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84170 37 13 H 1S 0.00000 0.85168 38 14 H 1S 0.00000 0.00000 0.82240 39 15 O 1S 0.00000 0.00000 0.00000 1.93253 40 1PX 0.00000 0.00000 0.00000 0.00000 1.26250 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.48233 42 1PZ 0.00000 1.84913 43 16 S 1S 0.00000 0.00000 1.73889 44 1PX 0.00000 0.00000 0.00000 0.80898 45 1PY 0.00000 0.00000 0.00000 0.00000 0.82496 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.03344 47 1D 0 0.00000 0.06748 48 1D+1 0.00000 0.00000 0.08210 49 1D-1 0.00000 0.00000 0.00000 0.02907 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.10451 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.11118 52 17 O 1S 0.00000 1.94958 53 1PX 0.00000 0.00000 1.44276 54 1PY 0.00000 0.00000 0.00000 1.57586 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.69330 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 0.74857 57 19 H 1S 0.00000 0.76637 Gross orbital populations: 1 1 1 C 1S 1.10308 2 1PX 1.02263 3 1PY 1.01308 4 1PZ 1.02045 5 2 C 1S 1.10747 6 1PX 0.98126 7 1PY 1.06275 8 1PZ 1.02121 9 3 C 1S 1.06480 10 1PX 0.85487 11 1PY 0.95878 12 1PZ 1.05302 13 4 C 1S 1.09980 14 1PX 0.96709 15 1PY 0.96050 16 1PZ 0.94865 17 5 C 1S 1.10570 18 1PX 0.97306 19 1PY 1.07360 20 1PZ 1.03177 21 6 C 1S 1.10614 22 1PX 1.05028 23 1PY 0.98209 24 1PZ 0.97846 25 7 H 1S 0.70088 26 8 H 1S 0.84961 27 9 H 1S 0.85356 28 10 C 1S 1.13065 29 1PX 1.17228 30 1PY 1.23418 31 1PZ 1.24273 32 11 C 1S 1.08919 33 1PX 0.85460 34 1PY 1.03997 35 1PZ 1.27250 36 12 H 1S 0.84170 37 13 H 1S 0.85168 38 14 H 1S 0.82240 39 15 O 1S 1.93253 40 1PX 1.26250 41 1PY 1.48233 42 1PZ 1.84913 43 16 S 1S 1.73889 44 1PX 0.80898 45 1PY 0.82496 46 1PZ 1.03344 47 1D 0 0.06748 48 1D+1 0.08210 49 1D-1 0.02907 50 1D+2 0.10451 51 1D-2 0.11118 52 17 O 1S 1.94958 53 1PX 1.44276 54 1PY 1.57586 55 1PZ 1.69330 56 18 H 1S 0.74857 57 19 H 1S 0.76637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159241 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172686 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.931471 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.976037 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.184121 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.116963 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.700881 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849612 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853564 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.779844 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256262 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841701 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851681 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.822400 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.526496 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.800600 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.661499 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.748567 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.766374 Mulliken charges: 1 1 C -0.159241 2 C -0.172686 3 C 0.068529 4 C 0.023963 5 C -0.184121 6 C -0.116963 7 H 0.299119 8 H 0.150388 9 H 0.146436 10 C -0.779844 11 C -0.256262 12 H 0.158299 13 H 0.148319 14 H 0.177600 15 O -0.526496 16 S 1.199400 17 O -0.661499 18 H 0.251433 19 H 0.233626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008853 2 C -0.026251 3 C 0.068529 4 C 0.023963 5 C -0.025822 6 C 0.031356 10 C -0.229292 11 C 0.154963 15 O -0.526496 16 S 1.199400 17 O -0.661499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8174 Y= -4.0094 Z= 4.5646 Tot= 7.7536 N-N= 3.421027256738D+02 E-N=-6.120291348269D+02 KE=-3.428743847238D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.288032 -1.122674 2 O -1.109142 -1.099720 3 O -1.042855 -0.966733 4 O -0.992618 -0.901863 5 O -0.970985 -0.943857 6 O -0.936839 -0.843132 7 O -0.852251 -0.819131 8 O -0.801864 -0.771249 9 O -0.792610 -0.745755 10 O -0.694767 -0.664953 11 O -0.670160 -0.605465 12 O -0.636975 -0.573882 13 O -0.600020 -0.524550 14 O -0.590847 -0.580934 15 O -0.562525 -0.528411 16 O -0.554332 -0.528905 17 O -0.531275 -0.487328 18 O -0.525992 -0.474200 19 O -0.507290 -0.456015 20 O -0.490923 -0.451673 21 O -0.468749 -0.428974 22 O -0.457509 -0.435235 23 O -0.418096 -0.357218 24 O -0.401161 -0.337834 25 O -0.372572 -0.377136 26 O -0.362755 -0.263194 27 O -0.356206 -0.339137 28 O -0.337846 -0.260460 29 O -0.302351 -0.254101 30 V -0.023457 -0.177791 31 V -0.008271 -0.260489 32 V -0.001412 -0.281728 33 V 0.028056 -0.190163 34 V 0.060027 -0.146391 35 V 0.082973 -0.235774 36 V 0.101622 -0.206755 37 V 0.107491 -0.186109 38 V 0.133162 -0.204597 39 V 0.141940 -0.170467 40 V 0.155604 -0.205585 41 V 0.156043 -0.236641 42 V 0.166565 -0.197090 43 V 0.169488 -0.173638 44 V 0.172263 -0.202982 45 V 0.177118 -0.203753 46 V 0.194401 -0.245611 47 V 0.201008 -0.247777 48 V 0.205808 -0.240451 49 V 0.212568 -0.227041 50 V 0.216579 -0.220453 51 V 0.218550 -0.212992 52 V 0.225426 -0.258931 53 V 0.228117 -0.088560 54 V 0.240685 -0.122275 55 V 0.247723 -0.109412 56 V 0.262629 -0.113832 57 V 0.279227 -0.084614 Total kinetic energy from orbitals=-3.428743847238D+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 -0.000759501 -0.000406321 -0.000799563 2 6 0.003156579 -0.001504321 -0.001978661 3 6 -0.013858496 0.006127897 0.018045015 4 6 0.025806587 0.005707415 0.014765270 5 6 -0.001044797 0.000819001 -0.001291860 6 6 0.001293857 -0.000355288 -0.000732628 7 1 -0.123123562 -0.096543798 -0.183084282 8 1 0.000374304 0.000109119 0.000320543 9 1 -0.000424287 0.000081060 0.000918378 10 6 -0.266150101 -0.124544356 0.172700592 11 6 -0.017884170 -0.006713166 -0.036563351 12 1 0.000372427 0.000077600 0.000392609 13 1 -0.000201583 0.000167004 0.000304381 14 1 0.020062986 -0.015377246 0.014428551 15 8 -0.003346132 -0.016793234 0.048324340 16 16 0.499756677 0.292874827 0.043335790 17 8 -0.064997424 -0.067729764 -0.044470257 18 1 -0.010754466 -0.016101416 0.019399844 19 1 -0.048278899 0.040104988 -0.064014712 ------------------------------------------------------------------- Cartesian Forces: Max 0.499756677 RMS 0.097137565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.408309717 RMS 0.054709232 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 --- 0.00706 0.01331 0.01419 0.01646 0.02072 Eigenvalues --- 0.02088 0.02104 0.02117 0.02118 0.02129 Eigenvalues --- 0.02670 0.03523 0.04397 0.07112 0.07401 Eigenvalues --- 0.08137 0.10250 0.12127 0.14264 0.15406 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21077 0.21999 0.22424 0.22774 0.22819 Eigenvalues --- 0.24288 0.24728 0.31301 0.32283 0.32729 Eigenvalues --- 0.32864 0.32915 0.33036 0.34134 0.34870 Eigenvalues --- 0.34898 0.34994 0.35002 0.39945 0.41507 Eigenvalues --- 0.43134 0.44417 0.45299 0.45847 0.46184 Eigenvalues --- 1.23989 RFO step: Lambda=-3.56556561D-01 EMin= 7.06055103D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.04372115 RMS(Int)= 0.00265403 Iteration 2 RMS(Cart)= 0.00253813 RMS(Int)= 0.00062779 Iteration 3 RMS(Cart)= 0.00001793 RMS(Int)= 0.00062762 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00062762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 -0.00283 0.00000 -0.00098 -0.00097 2.63633 R2 2.64462 -0.00199 0.00000 -0.00079 -0.00077 2.64385 R3 2.05840 -0.00032 0.00000 -0.00022 -0.00022 2.05818 R4 2.65583 -0.00212 0.00000 -0.00098 -0.00100 2.65483 R5 2.05672 -0.00008 0.00000 -0.00006 -0.00006 2.05666 R6 2.66186 0.01120 0.00000 0.00489 0.00486 2.66672 R7 2.80351 -0.00558 0.00000 0.00439 0.00439 2.80790 R8 2.64714 0.00279 0.00000 0.00097 0.00096 2.64809 R9 2.83885 0.00510 0.00000 -0.00642 -0.00642 2.83243 R10 2.63831 0.00025 0.00000 -0.00017 -0.00016 2.63815 R11 2.05886 0.00002 0.00000 0.00001 0.00001 2.05887 R12 2.05684 0.00028 0.00000 0.00019 0.00019 2.05704 R13 2.10328 0.15935 0.00000 0.11547 0.11547 2.21875 R14 2.62115 0.40831 0.00000 0.12592 0.12589 2.74704 R15 2.08989 0.02114 0.00000 0.01515 0.01515 2.10504 R16 2.09530 -0.01452 0.00000 -0.01045 -0.01045 2.08485 R17 2.80423 0.04370 0.00000 0.02312 0.02312 2.82734 R18 2.09200 0.03925 0.00000 0.02818 0.02818 2.12019 R19 3.49131 -0.00291 0.00000 -0.00251 -0.00248 3.48882 R20 3.11205 -0.09446 0.00000 -0.05902 -0.05902 3.05303 A1 2.09814 -0.00181 0.00000 -0.00098 -0.00097 2.09717 A2 2.09220 0.00077 0.00000 0.00036 0.00036 2.09256 A3 2.09284 0.00104 0.00000 0.00062 0.00062 2.09346 A4 2.09962 -0.00043 0.00000 0.00003 -0.00001 2.09961 A5 2.08982 -0.00029 0.00000 -0.00053 -0.00051 2.08932 A6 2.09371 0.00074 0.00000 0.00050 0.00052 2.09423 A7 2.08225 0.00809 0.00000 0.00316 0.00320 2.08544 A8 2.09665 -0.00530 0.00000 -0.00647 -0.00630 2.09035 A9 2.10387 -0.00256 0.00000 0.00345 0.00322 2.10709 A10 2.09508 -0.01415 0.00000 -0.00589 -0.00587 2.08922 A11 2.08059 0.03971 0.00000 0.01821 0.01808 2.09867 A12 2.10684 -0.02572 0.00000 -0.01246 -0.01234 2.09450 A13 2.09845 0.00609 0.00000 0.00269 0.00266 2.10111 A14 2.09339 -0.00338 0.00000 -0.00166 -0.00165 2.09174 A15 2.09135 -0.00271 0.00000 -0.00103 -0.00101 2.09033 A16 2.09265 0.00223 0.00000 0.00098 0.00099 2.09364 A17 2.09533 -0.00108 0.00000 -0.00045 -0.00046 2.09488 A18 2.09519 -0.00116 0.00000 -0.00053 -0.00054 2.09465 A19 1.91820 -0.10713 0.00000 -0.10012 -0.10150 1.81671 A20 2.30838 -0.03349 0.00000 -0.00829 -0.00878 2.29960 A21 1.96204 -0.00253 0.00000 -0.01590 -0.01713 1.94491 A22 0.99247 0.17212 0.00000 0.18221 0.18289 1.17537 A23 1.82775 -0.01534 0.00000 -0.02165 -0.02591 1.80184 A24 2.01266 0.03672 0.00000 0.02497 0.02518 2.03784 A25 1.97787 -0.00467 0.00000 0.00431 0.00377 1.98165 A26 2.08587 0.01591 0.00000 -0.00472 -0.00526 2.08061 A27 1.96486 -0.00756 0.00000 -0.01341 -0.01378 1.95108 A28 2.16650 -0.02478 0.00000 -0.01915 -0.01985 2.14665 A29 1.90214 -0.01301 0.00000 -0.01399 -0.01362 1.88852 A30 1.15691 0.06123 0.00000 0.08146 0.08188 1.23879 A31 2.06290 0.02533 0.00000 0.01273 0.01297 2.07587 A32 1.74765 -0.03058 0.00000 -0.00417 -0.00497 1.74268 A33 2.31860 0.00916 0.00000 0.00868 0.00854 2.32715 A34 1.23178 0.06052 0.00000 0.04653 0.04641 1.27819 D1 -0.00433 -0.00203 0.00000 -0.00153 -0.00147 -0.00581 D2 -3.13730 -0.00477 0.00000 -0.00264 -0.00259 -3.13989 D3 3.13577 0.00079 0.00000 0.00022 0.00025 3.13602 D4 0.00281 -0.00195 0.00000 -0.00089 -0.00087 0.00193 D5 -0.01095 0.00176 0.00000 0.00053 0.00053 -0.01042 D6 3.13658 0.00207 0.00000 0.00145 0.00142 3.13800 D7 3.13213 -0.00106 0.00000 -0.00123 -0.00119 3.13095 D8 -0.00352 -0.00075 0.00000 -0.00030 -0.00030 -0.00382 D9 0.01711 -0.00121 0.00000 0.00059 0.00052 0.01762 D10 -3.09342 -0.00944 0.00000 -0.00434 -0.00422 -3.09763 D11 -3.13314 0.00153 0.00000 0.00170 0.00163 -3.13150 D12 0.03953 -0.00670 0.00000 -0.00323 -0.00310 0.03643 D13 -0.01474 0.00489 0.00000 0.00142 0.00143 -0.01331 D14 3.08782 -0.00032 0.00000 -0.00271 -0.00255 3.08527 D15 3.09565 0.01311 0.00000 0.00619 0.00604 3.10168 D16 -0.08497 0.00790 0.00000 0.00206 0.00205 -0.08292 D17 1.69209 -0.07705 0.00000 -0.09036 -0.08840 1.60369 D18 2.78884 0.06821 0.00000 0.07292 0.07222 2.86106 D19 -0.33625 0.01188 0.00000 0.01002 0.00924 -0.32701 D20 -1.41805 -0.08558 0.00000 -0.09535 -0.09319 -1.51123 D21 -0.32129 0.05968 0.00000 0.06793 0.06743 -0.25386 D22 2.83680 0.00335 0.00000 0.00503 0.00445 2.84126 D23 -0.00038 -0.00525 0.00000 -0.00245 -0.00240 -0.00277 D24 3.13889 -0.00290 0.00000 -0.00185 -0.00179 3.13710 D25 -3.10235 -0.00144 0.00000 0.00105 0.00089 -3.10146 D26 0.03692 0.00091 0.00000 0.00165 0.00150 0.03842 D27 -2.82564 0.02414 0.00000 0.02321 0.02298 -2.80266 D28 -0.01366 -0.02167 0.00000 -0.03918 -0.03955 -0.05321 D29 1.28880 0.05150 0.00000 0.04944 0.04916 1.33796 D30 0.27666 0.01917 0.00000 0.01921 0.01914 0.29580 D31 3.08864 -0.02663 0.00000 -0.04319 -0.04340 3.04524 D32 -1.89209 0.04653 0.00000 0.04544 0.04532 -1.84677 D33 0.01328 0.00189 0.00000 0.00147 0.00141 0.01470 D34 -3.13425 0.00158 0.00000 0.00054 0.00053 -3.13372 D35 -3.12599 -0.00045 0.00000 0.00087 0.00080 -3.12518 D36 0.00967 -0.00076 0.00000 -0.00006 -0.00008 0.00959 D37 0.58848 -0.06234 0.00000 -0.06632 -0.06623 0.52225 D38 1.85982 -0.00849 0.00000 -0.00737 -0.00782 1.85200 D39 2.11547 -0.04034 0.00000 -0.04167 -0.04145 2.07402 D40 -2.89638 0.01350 0.00000 0.01728 0.01696 -2.87942 D41 -2.56998 -0.00504 0.00000 -0.00231 -0.00091 -2.57090 D42 -1.29865 0.04881 0.00000 0.05664 0.05750 -1.24115 D43 0.36416 0.04500 0.00000 0.04426 0.04371 0.40787 D44 3.13848 -0.00082 0.00000 -0.02021 -0.01997 3.11850 D45 -1.44204 0.02985 0.00000 0.01991 0.01912 -1.42291 D46 -0.58573 0.01379 0.00000 0.00743 0.00803 -0.57771 D47 -2.89004 -0.00087 0.00000 0.00049 0.00036 -2.88968 Item Value Threshold Converged? Maximum Force 0.408310 0.000450 NO RMS Force 0.054709 0.000300 NO Maximum Displacement 0.252255 0.001800 NO RMS Displacement 0.044362 0.001200 NO Predicted change in Energy=-1.568444D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990176 -0.932584 0.166072 2 6 0 -1.718175 -1.491683 0.040803 3 6 0 -0.599676 -0.668251 -0.170374 4 6 0 -0.769442 0.731246 -0.233539 5 6 0 -2.051227 1.281881 -0.101262 6 6 0 -3.159170 0.454099 0.088997 7 1 0 0.836355 -1.409063 -1.521217 8 1 0 -3.853423 -1.577527 0.324453 9 1 0 -1.595336 -2.571428 0.100323 10 6 0 0.741540 -1.279571 -0.358126 11 6 0 0.420378 1.629972 -0.385839 12 1 0 -2.184464 2.362307 -0.145460 13 1 0 -4.153066 0.887823 0.183676 14 1 0 0.224588 2.674346 -0.088983 15 8 0 1.791105 1.030473 -0.400627 16 16 0 1.986132 -0.741204 -0.881875 17 8 0 3.375882 -0.289801 -0.192695 18 1 0 0.767481 -2.327699 0.018186 19 1 0 0.808949 1.631727 -1.438355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395088 0.000000 3 C 2.428489 1.404876 0.000000 4 C 2.803512 2.432441 1.411170 0.000000 5 C 2.420114 2.797099 2.432035 1.401311 0.000000 6 C 1.399067 2.421746 2.806769 2.427270 1.396051 7 H 4.209075 2.995389 2.106125 2.969447 4.194709 8 H 1.089143 2.155716 3.414456 3.892650 3.406664 9 H 2.153070 1.088338 2.164878 3.420704 3.885417 10 C 3.784295 2.500867 1.485875 2.518327 3.798232 11 C 4.301533 3.807908 2.523641 1.498859 2.512168 12 H 3.406250 3.886562 3.420008 2.161113 1.089507 13 H 2.160210 3.407515 3.895292 3.412843 2.157359 14 H 4.838357 4.598583 3.443688 2.187379 2.668041 15 O 5.199557 4.344097 2.941856 2.583381 3.862169 16 S 5.089053 3.890558 2.682901 3.190867 4.582849 17 O 6.408477 5.239128 3.993593 4.269416 5.650847 18 H 4.011010 2.622579 2.158342 3.432585 4.581316 19 H 4.856257 4.281350 2.980252 2.180313 3.176605 6 7 8 9 10 6 C 0.000000 7 H 4.693440 0.000000 8 H 2.159845 5.042707 0.000000 9 H 3.405806 3.145409 2.477303 0.000000 10 C 4.291977 1.174112 4.654931 2.709254 0.000000 11 C 3.797540 3.270758 5.390542 4.685213 2.927346 12 H 2.155524 5.024071 4.304479 4.974859 4.676538 13 H 1.088536 5.751232 2.487480 4.302946 5.380364 14 H 4.051048 4.370329 5.905889 5.555726 3.996640 15 O 5.007710 2.849317 6.260040 4.969167 2.537656 16 S 5.370798 1.475392 6.021218 4.140210 1.453671 17 O 6.583285 3.076836 7.361286 5.477653 2.819001 18 H 4.812691 1.793989 4.691408 2.376773 1.113937 19 H 4.411981 3.042043 5.928281 5.080810 3.105978 11 12 13 14 15 11 C 0.000000 12 H 2.716487 0.000000 13 H 4.668140 2.481498 0.000000 14 H 1.103256 2.429833 4.736017 0.000000 15 O 1.496165 4.200481 5.974524 2.292033 0.000000 16 S 2.884460 5.250520 6.440410 3.923989 1.846206 17 O 3.529566 6.160630 7.629778 4.327537 2.073133 18 H 3.993354 5.544088 5.880370 5.032561 3.535609 19 H 1.121954 3.341533 5.273137 1.802592 1.550167 16 17 18 19 16 S 0.000000 17 O 1.615593 0.000000 18 H 2.193670 3.316814 0.000000 19 H 2.706702 3.439926 4.219039 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 3.027407 -0.960189 -0.093224 2 6 0 1.729140 -1.470114 -0.120595 3 6 0 0.625612 -0.603201 -0.054548 4 6 0 0.839911 0.789706 0.018163 5 6 0 2.148414 1.290725 0.039844 6 6 0 3.238749 0.420115 -0.006704 7 1 0 -0.992143 -1.273476 1.115650 8 1 0 3.878176 -1.638626 -0.139557 9 1 0 1.573194 -2.545210 -0.186400 10 6 0 -0.750942 -1.161968 -0.027996 11 6 0 -0.324266 1.733775 0.016452 12 1 0 2.316571 2.365927 0.091713 13 1 0 4.252657 0.815459 0.017884 14 1 0 -0.053754 2.766418 -0.262199 15 8 0 -1.708486 1.185779 -0.132360 16 16 0 -2.028669 -0.571362 0.334989 17 8 0 -3.305395 -0.077250 -0.522895 18 1 0 -0.770843 -2.212980 -0.396552 19 1 0 -0.838251 1.762949 1.013321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5221858 0.6688676 0.5412903 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5426769041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002032 0.000093 0.000568 Ang= 0.24 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) = 0.180440105230 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 1.0053 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 -0.001168839 0.000095537 -0.000651534 2 6 0.003102133 -0.001052352 -0.001939084 3 6 -0.007924392 0.010808361 0.018015988 4 6 0.019617158 0.000625787 0.014807837 5 6 -0.000611257 0.000602585 -0.001484485 6 6 0.000715332 -0.000480155 -0.000635361 7 1 -0.059912888 -0.043220030 -0.063175213 8 1 0.000180721 0.000021398 0.000300585 9 1 -0.000379754 -0.000051985 0.000894843 10 6 -0.189743342 -0.105056219 0.064574134 11 6 0.008171836 -0.016708977 -0.049433645 12 1 0.000141396 0.000249724 0.000382419 13 1 -0.000241694 0.000202395 0.000290364 14 1 0.019609787 -0.012535877 0.015042574 15 8 -0.021106287 -0.008974403 0.040345399 16 16 0.340667168 0.208567247 0.028506524 17 8 -0.060953218 -0.058463201 -0.039216971 18 1 -0.005096412 -0.006629097 0.014975456 19 1 -0.045067451 0.031999262 -0.041599830 ------------------------------------------------------------------- Cartesian Forces: Max 0.340667168 RMS 0.065106895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.269060211 RMS 0.034074617 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= -1.34D-01 DEPred=-1.57D-01 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1151D+00 Trust test= 8.57D-01 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.603 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07607641 RMS(Int)= 0.01593153 Iteration 2 RMS(Cart)= 0.02226163 RMS(Int)= 0.00355394 Iteration 3 RMS(Cart)= 0.00081204 RMS(Int)= 0.00344569 Iteration 4 RMS(Cart)= 0.00000380 RMS(Int)= 0.00344569 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00344569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63633 -0.00125 -0.00194 0.00000 -0.00188 2.63446 R2 2.64385 -0.00173 -0.00153 0.00000 -0.00139 2.64247 R3 2.05818 -0.00011 -0.00044 0.00000 -0.00044 2.05774 R4 2.65483 -0.00145 -0.00200 0.00000 -0.00208 2.65275 R5 2.05666 0.00006 -0.00011 0.00000 -0.00011 2.05655 R6 2.66672 0.00294 0.00972 0.00000 0.00970 2.67643 R7 2.80790 -0.00350 0.00877 0.00000 0.00885 2.81675 R8 2.64809 0.00223 0.00191 0.00000 0.00185 2.64995 R9 2.83243 0.00074 -0.01284 0.00000 -0.01279 2.81964 R10 2.63815 0.00022 -0.00032 0.00000 -0.00023 2.63792 R11 2.05887 0.00021 0.00002 0.00000 0.00002 2.05889 R12 2.05704 0.00033 0.00038 0.00000 0.00038 2.05742 R13 2.21875 0.06251 0.23093 0.00000 0.23093 2.44968 R14 2.74704 0.26906 0.25179 0.00000 0.25175 2.99879 R15 2.10504 0.01118 0.03030 0.00000 0.03030 2.13533 R16 2.08485 -0.01130 -0.02090 0.00000 -0.02090 2.06395 R17 2.82734 0.01255 0.04623 0.00000 0.04613 2.87347 R18 2.12019 0.02347 0.05636 0.00000 0.05636 2.17655 R19 3.48882 -0.00547 -0.00497 0.00000 -0.00505 3.48378 R20 3.05303 -0.08550 -0.11804 0.00000 -0.11804 2.93499 A1 2.09717 -0.00168 -0.00195 0.00000 -0.00192 2.09525 A2 2.09256 0.00075 0.00072 0.00000 0.00070 2.09326 A3 2.09346 0.00093 0.00123 0.00000 0.00121 2.09467 A4 2.09961 -0.00019 -0.00002 0.00000 -0.00022 2.09939 A5 2.08932 -0.00039 -0.00101 0.00000 -0.00091 2.08841 A6 2.09423 0.00060 0.00104 0.00000 0.00114 2.09537 A7 2.08544 0.00566 0.00639 0.00000 0.00655 2.09199 A8 2.09035 -0.00357 -0.01260 0.00000 -0.01178 2.07857 A9 2.10709 -0.00196 0.00644 0.00000 0.00540 2.11248 A10 2.08922 -0.00876 -0.01174 0.00000 -0.01163 2.07759 A11 2.09867 0.02550 0.03616 0.00000 0.03547 2.13414 A12 2.09450 -0.01676 -0.02469 0.00000 -0.02410 2.07040 A13 2.10111 0.00405 0.00532 0.00000 0.00516 2.10627 A14 2.09174 -0.00215 -0.00330 0.00000 -0.00322 2.08852 A15 2.09033 -0.00190 -0.00202 0.00000 -0.00194 2.08839 A16 2.09364 0.00097 0.00198 0.00000 0.00204 2.09567 A17 2.09488 -0.00043 -0.00092 0.00000 -0.00094 2.09393 A18 2.09465 -0.00054 -0.00107 0.00000 -0.00110 2.09355 A19 1.81671 -0.04640 -0.20299 0.00000 -0.20611 1.61060 A20 2.29960 -0.02303 -0.01756 0.00000 -0.02187 2.27773 A21 1.94491 0.00097 -0.03427 0.00000 -0.03695 1.90796 A22 1.17537 0.08038 0.36578 0.00000 0.36583 1.54119 A23 1.80184 -0.00944 -0.05181 0.00000 -0.07717 1.72467 A24 2.03784 0.02079 0.05036 0.00000 0.04738 2.08522 A25 1.98165 0.00031 0.00755 0.00000 0.00428 1.98593 A26 2.08061 0.00936 -0.01052 0.00000 -0.01406 2.06654 A27 1.95108 -0.01058 -0.02755 0.00000 -0.02951 1.92157 A28 2.14665 -0.02321 -0.03970 0.00000 -0.04356 2.10309 A29 1.88852 -0.00928 -0.02724 0.00000 -0.02533 1.86318 A30 1.23879 0.05245 0.16376 0.00000 0.16621 1.40499 A31 2.07587 0.02262 0.02594 0.00000 0.02716 2.10303 A32 1.74268 -0.02564 -0.00994 0.00000 -0.01371 1.72897 A33 2.32715 -0.00145 0.01708 0.00000 0.01621 2.34335 A34 1.27819 0.04515 0.09282 0.00000 0.09203 1.37022 D1 -0.00581 -0.00109 -0.00294 0.00000 -0.00264 -0.00845 D2 -3.13989 -0.00426 -0.00518 0.00000 -0.00484 3.13846 D3 3.13602 0.00128 0.00050 0.00000 0.00058 3.13660 D4 0.00193 -0.00188 -0.00174 0.00000 -0.00161 0.00032 D5 -0.01042 0.00207 0.00107 0.00000 0.00105 -0.00937 D6 3.13800 0.00151 0.00284 0.00000 0.00264 3.14064 D7 3.13095 -0.00031 -0.00237 0.00000 -0.00218 3.12877 D8 -0.00382 -0.00087 -0.00060 0.00000 -0.00058 -0.00441 D9 0.01762 -0.00271 0.00103 0.00000 0.00078 0.01840 D10 -3.09763 -0.00828 -0.00843 0.00000 -0.00763 -3.10526 D11 -3.13150 0.00047 0.00327 0.00000 0.00298 -3.12853 D12 0.03643 -0.00511 -0.00620 0.00000 -0.00544 0.03099 D13 -0.01331 0.00565 0.00287 0.00000 0.00276 -0.01055 D14 3.08527 0.00454 -0.00510 0.00000 -0.00458 3.08070 D15 3.10168 0.01126 0.01208 0.00000 0.01108 3.11276 D16 -0.08292 0.01015 0.00411 0.00000 0.00374 -0.07918 D17 1.60369 -0.02937 -0.17679 0.00000 -0.16774 1.43595 D18 2.86106 0.03922 0.14443 0.00000 0.14075 3.00180 D19 -0.32701 0.00495 0.01849 0.00000 0.01473 -0.31228 D20 -1.51123 -0.03513 -0.18637 0.00000 -0.17627 -1.68750 D21 -0.25386 0.03345 0.13485 0.00000 0.13222 -0.12165 D22 2.84126 -0.00082 0.00891 0.00000 0.00620 2.84746 D23 -0.00277 -0.00477 -0.00480 0.00000 -0.00442 -0.00719 D24 3.13710 -0.00199 -0.00358 0.00000 -0.00324 3.13386 D25 -3.10146 -0.00472 0.00177 0.00000 0.00117 -3.10030 D26 0.03842 -0.00193 0.00299 0.00000 0.00235 0.04076 D27 -2.80266 0.01909 0.04597 0.00000 0.04472 -2.75793 D28 -0.05321 -0.02043 -0.07911 0.00000 -0.08099 -0.13420 D29 1.33796 0.03937 0.09832 0.00000 0.09672 1.43468 D30 0.29580 0.01818 0.03828 0.00000 0.03772 0.33352 D31 3.04524 -0.02134 -0.08679 0.00000 -0.08799 2.95725 D32 -1.84677 0.03846 0.09063 0.00000 0.08971 -1.75706 D33 0.01470 0.00091 0.00283 0.00000 0.00254 0.01724 D34 -3.13372 0.00147 0.00106 0.00000 0.00095 -3.13277 D35 -3.12518 -0.00188 0.00161 0.00000 0.00137 -3.12382 D36 0.00959 -0.00131 -0.00016 0.00000 -0.00023 0.00936 D37 0.52225 -0.03982 -0.13247 0.00000 -0.13142 0.39082 D38 1.85200 -0.00144 -0.01564 0.00000 -0.01698 1.83501 D39 2.07402 -0.02279 -0.08291 0.00000 -0.08533 1.98868 D40 -2.87942 0.01559 0.03392 0.00000 0.02911 -2.85031 D41 -2.57090 -0.00360 -0.00183 0.00000 0.00727 -2.56363 D42 -1.24115 0.03478 0.11500 0.00000 0.12171 -1.11944 D43 0.40787 0.03316 0.08742 0.00000 0.08425 0.49212 D44 3.11850 -0.00379 -0.03995 0.00000 -0.03834 3.08016 D45 -1.42291 0.02189 0.03825 0.00000 0.03368 -1.38923 D46 -0.57771 0.00751 0.01606 0.00000 0.01856 -0.55915 D47 -2.88968 0.00445 0.00071 0.00000 -0.00013 -2.88981 Item Value Threshold Converged? Maximum Force 0.269060 0.000450 NO RMS Force 0.034075 0.000300 NO Maximum Displacement 0.596470 0.001800 NO RMS Displacement 0.091766 0.001200 NO Predicted change in Energy=-5.517545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969556 -0.936646 0.169257 2 6 0 -1.700117 -1.496568 0.033193 3 6 0 -0.584248 -0.674886 -0.190979 4 6 0 -0.745364 0.730674 -0.257019 5 6 0 -2.028554 1.276397 -0.108587 6 6 0 -3.135204 0.449738 0.092844 7 1 0 0.520717 -1.547288 -1.631095 8 1 0 -3.831837 -1.579763 0.338358 9 1 0 -1.578117 -2.576122 0.096661 10 6 0 0.753518 -1.304762 -0.379130 11 6 0 0.412036 1.658732 -0.416599 12 1 0 -2.163183 2.356757 -0.150404 13 1 0 -4.127273 0.885643 0.198389 14 1 0 0.209098 2.677851 -0.080287 15 8 0 1.817187 1.083730 -0.332483 16 16 0 2.141577 -0.667262 -0.809365 17 8 0 3.448986 -0.305202 -0.053188 18 1 0 0.725667 -2.364973 0.010752 19 1 0 0.712926 1.729012 -1.526160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394095 0.000000 3 C 2.426517 1.403773 0.000000 4 C 2.812241 2.440571 1.416305 0.000000 5 C 2.420793 2.795945 2.429056 1.402292 0.000000 6 C 1.398334 2.418913 2.802269 2.431597 1.395928 7 H 3.974438 2.775703 2.013943 2.946211 4.097561 8 H 1.088909 2.155058 3.412599 3.901142 3.407233 9 H 2.151571 1.088279 2.164535 3.428334 3.884189 10 C 3.781206 2.495420 1.490557 2.530723 3.804668 11 C 4.302834 3.823535 2.547402 1.492090 2.489484 12 H 3.405719 3.885389 3.418412 2.160029 1.089519 13 H 2.159142 3.404894 3.891001 3.415951 2.156744 14 H 4.819824 4.591705 3.447099 2.175713 2.640447 15 O 5.219825 4.377566 2.979873 2.587858 3.857068 16 S 5.210946 4.019486 2.795100 3.254803 4.653912 17 O 6.453363 5.285838 4.052485 4.325178 5.701576 18 H 3.964835 2.576637 2.147782 3.437828 4.567225 19 H 4.851891 4.319575 3.040410 2.175777 3.119308 6 7 8 9 10 6 C 0.000000 7 H 4.508418 0.000000 8 H 2.159733 4.777501 0.000000 9 H 3.402993 2.906672 2.475965 0.000000 10 C 4.292224 1.296315 4.649289 2.698009 0.000000 11 C 3.782077 3.430070 5.391499 4.707243 2.983339 12 H 2.154232 4.963601 4.303426 4.973595 4.686810 13 H 1.088740 5.556076 2.486986 4.300275 5.380848 14 H 4.022291 4.511531 5.884870 5.552448 4.030745 15 O 5.010891 3.207723 6.281376 5.010666 2.615046 16 S 5.468646 2.019127 6.150740 4.277939 1.586890 17 O 6.628938 3.550681 7.401905 5.518270 2.893252 18 H 4.778667 1.845609 4.636240 2.315034 1.129969 19 H 4.366443 3.283611 5.922777 5.139709 3.243627 11 12 13 14 15 11 C 0.000000 12 H 2.681390 0.000000 13 H 4.645557 2.478604 0.000000 14 H 1.092196 2.394940 4.700403 0.000000 15 O 1.520577 4.182953 5.971404 2.278327 0.000000 16 S 2.925035 5.301876 6.536480 3.931388 1.843534 17 O 3.634856 6.212240 7.673403 4.404113 2.160997 18 H 4.058472 5.537703 5.844034 5.070030 3.633563 19 H 1.151781 3.249427 5.207002 1.801301 1.749470 16 17 18 19 16 S 0.000000 17 O 1.553129 0.000000 18 H 2.357884 3.415145 0.000000 19 H 2.880446 3.713987 4.372982 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 3.050246 -0.958058 -0.122005 2 6 0 1.756806 -1.478028 -0.109909 3 6 0 0.649734 -0.620060 -0.015771 4 6 0 0.846629 0.781186 0.044734 5 6 0 2.154579 1.286333 0.021988 6 6 0 3.249979 0.424085 -0.050415 7 1 0 -0.624740 -1.432712 1.315122 8 1 0 3.905049 -1.629132 -0.190518 9 1 0 1.608634 -2.554558 -0.168874 10 6 0 -0.719187 -1.206971 0.042112 11 6 0 -0.291754 1.745470 0.068662 12 1 0 2.317571 2.362894 0.060722 13 1 0 4.260671 0.828784 -0.059057 14 1 0 -0.023644 2.751753 -0.260584 15 8 0 -1.697809 1.210270 -0.152073 16 16 0 -2.123876 -0.521269 0.315753 17 8 0 -3.334220 -0.135406 -0.577772 18 1 0 -0.684027 -2.274656 -0.326185 19 1 0 -0.703460 1.845266 1.139707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4750622 0.6518601 0.5296324 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 337.9571254279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003493 -0.000325 0.000440 Ang= 0.41 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) = 0.571355817382E-01 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0017 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 -0.001788098 0.001039543 -0.000340040 2 6 0.001891056 -0.000694416 -0.001652900 3 6 0.005074224 0.019103385 0.019524070 4 6 0.009228709 -0.007633327 0.014755081 5 6 -0.000279120 0.000083172 -0.001731262 6 6 -0.000630680 -0.000408983 -0.000489151 7 1 0.002565950 -0.004538753 0.035928544 8 1 -0.000080491 -0.000068529 0.000252012 9 1 -0.000306650 -0.000075786 0.000884042 10 6 -0.104910572 -0.076618720 -0.050369312 11 6 0.043022893 -0.030764016 -0.063100478 12 1 -0.000298285 0.000444675 0.000395090 13 1 -0.000090152 0.000173182 0.000239926 14 1 0.018723053 -0.006861307 0.015697086 15 8 -0.046677111 0.000823054 0.020510126 16 16 0.148185384 0.122877303 0.033890366 17 8 -0.046553503 -0.043697745 -0.026482932 18 1 0.005517974 0.009702557 0.007445779 19 1 -0.032594580 0.017114714 -0.005356046 ------------------------------------------------------------------- Cartesian Forces: Max 0.148185384 RMS 0.036623486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101504431 RMS 0.015962709 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. Linear search step of 0.745 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.22637. Iteration 1 RMS(Cart)= 0.08761763 RMS(Int)= 0.02555158 Iteration 2 RMS(Cart)= 0.03839350 RMS(Int)= 0.00613409 Iteration 3 RMS(Cart)= 0.00221128 RMS(Int)= 0.00566996 Iteration 4 RMS(Cart)= 0.00001177 RMS(Int)= 0.00566995 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00566995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63446 0.00110 -0.00230 0.00000 -0.00213 2.63233 R2 2.64247 -0.00162 -0.00170 0.00000 -0.00121 2.64126 R3 2.05774 0.00014 -0.00054 0.00000 -0.00054 2.05720 R4 2.65275 0.00062 -0.00256 0.00000 -0.00288 2.64987 R5 2.05655 0.00009 -0.00014 0.00000 -0.00014 2.05641 R6 2.67643 -0.00792 0.01190 0.00000 0.01150 2.68793 R7 2.81675 -0.00337 0.01085 0.00000 0.00994 2.82669 R8 2.64995 0.00208 0.00227 0.00000 0.00212 2.65207 R9 2.81964 -0.00132 -0.01569 0.00000 -0.01459 2.80505 R10 2.63792 0.00006 -0.00029 0.00000 0.00003 2.63795 R11 2.05889 0.00046 0.00003 0.00000 0.00003 2.05892 R12 2.05742 0.00017 0.00047 0.00000 0.00047 2.05789 R13 2.44968 -0.03431 0.28321 0.00000 0.28321 2.73289 R14 2.99879 0.10150 0.30873 0.00000 0.30760 3.30639 R15 2.13533 -0.00667 0.03715 0.00000 0.03715 2.17249 R16 2.06395 -0.00505 -0.02563 0.00000 -0.02563 2.03832 R17 2.87347 -0.03519 0.05657 0.00000 0.05805 2.93153 R18 2.17655 -0.00231 0.06912 0.00000 0.06912 2.24567 R19 3.48378 -0.01637 -0.00619 0.00000 -0.00657 3.47721 R20 2.93499 -0.06227 -0.14476 0.00000 -0.14476 2.79023 A1 2.09525 -0.00138 -0.00235 0.00000 -0.00230 2.09295 A2 2.09326 0.00069 0.00086 0.00000 0.00083 2.09408 A3 2.09467 0.00069 0.00149 0.00000 0.00146 2.09613 A4 2.09939 0.00037 -0.00027 0.00000 -0.00106 2.09833 A5 2.08841 -0.00062 -0.00112 0.00000 -0.00073 2.08768 A6 2.09537 0.00027 0.00140 0.00000 0.00179 2.09717 A7 2.09199 0.00192 0.00803 0.00000 0.00893 2.10092 A8 2.07857 -0.00082 -0.01445 0.00000 -0.01145 2.06712 A9 2.11248 -0.00107 0.00662 0.00000 0.00262 2.11511 A10 2.07759 -0.00179 -0.01426 0.00000 -0.01422 2.06336 A11 2.13414 0.00807 0.04349 0.00000 0.04189 2.17602 A12 2.07040 -0.00621 -0.02956 0.00000 -0.02803 2.04236 A13 2.10627 0.00186 0.00633 0.00000 0.00589 2.11217 A14 2.08852 -0.00062 -0.00395 0.00000 -0.00373 2.08479 A15 2.08839 -0.00124 -0.00238 0.00000 -0.00216 2.08623 A16 2.09567 -0.00095 0.00250 0.00000 0.00270 2.09837 A17 2.09393 0.00057 -0.00116 0.00000 -0.00126 2.09267 A18 2.09355 0.00038 -0.00135 0.00000 -0.00146 2.09209 A19 1.61060 0.00228 -0.25277 0.00000 -0.24331 1.36729 A20 2.27773 -0.01562 -0.02682 0.00000 -0.03233 2.24540 A21 1.90796 0.01042 -0.04531 0.00000 -0.04388 1.86408 A22 1.54119 0.01500 0.44864 0.00000 0.43964 1.98083 A23 1.72467 -0.00332 -0.09464 0.00000 -0.13296 1.59171 A24 2.08522 0.00229 0.05811 0.00000 0.04195 2.12717 A25 1.98593 0.00477 0.00525 0.00000 -0.00140 1.98452 A26 2.06654 0.00423 -0.01724 0.00000 -0.02342 2.04312 A27 1.92157 -0.00686 -0.03619 0.00000 -0.03896 1.88261 A28 2.10309 -0.02259 -0.05342 0.00000 -0.06033 2.04276 A29 1.86318 -0.00378 -0.03107 0.00000 -0.02830 1.83488 A30 1.40499 0.03426 0.20383 0.00000 0.20817 1.61316 A31 2.10303 0.01521 0.03331 0.00000 0.03446 2.13749 A32 1.72897 -0.01037 -0.01681 0.00000 -0.02394 1.70503 A33 2.34335 -0.01615 0.01987 0.00000 0.01814 2.36149 A34 1.37022 0.02441 0.11286 0.00000 0.11397 1.48418 D1 -0.00845 -0.00020 -0.00324 0.00000 -0.00296 -0.01141 D2 3.13846 -0.00251 -0.00593 0.00000 -0.00513 3.13333 D3 3.13660 0.00112 0.00071 0.00000 0.00056 3.13716 D4 0.00032 -0.00119 -0.00198 0.00000 -0.00161 -0.00129 D5 -0.00937 0.00142 0.00129 0.00000 0.00092 -0.00845 D6 3.14064 0.00074 0.00324 0.00000 0.00297 -3.13958 D7 3.12877 0.00010 -0.00267 0.00000 -0.00260 3.12617 D8 -0.00441 -0.00058 -0.00071 0.00000 -0.00056 -0.00497 D9 0.01840 -0.00250 0.00096 0.00000 0.00141 0.01982 D10 -3.10526 -0.00435 -0.00936 0.00000 -0.00762 -3.11288 D11 -3.12853 -0.00018 0.00365 0.00000 0.00359 -3.12493 D12 0.03099 -0.00203 -0.00667 0.00000 -0.00544 0.02555 D13 -0.01055 0.00400 0.00338 0.00000 0.00227 -0.00828 D14 3.08070 0.00533 -0.00561 0.00000 -0.00679 3.07391 D15 3.11276 0.00590 0.01358 0.00000 0.01141 3.12417 D16 -0.07918 0.00722 0.00459 0.00000 0.00235 -0.07682 D17 1.43595 -0.00246 -0.20571 0.00000 -0.20162 1.23433 D18 3.00180 0.01867 0.17261 0.00000 0.16748 -3.11390 D19 -0.31228 -0.00083 0.01807 0.00000 0.01584 -0.29644 D20 -1.68750 -0.00436 -0.21617 0.00000 -0.21080 -1.89830 D21 -0.12165 0.01676 0.16215 0.00000 0.15831 0.03666 D22 2.84746 -0.00273 0.00761 0.00000 0.00666 2.85412 D23 -0.00719 -0.00285 -0.00542 0.00000 -0.00441 -0.01160 D24 3.13386 -0.00092 -0.00397 0.00000 -0.00348 3.13039 D25 -3.10030 -0.00454 0.00143 0.00000 0.00193 -3.09836 D26 0.04076 -0.00261 0.00288 0.00000 0.00287 0.04363 D27 -2.75793 0.01450 0.05485 0.00000 0.05322 -2.70471 D28 -0.13420 -0.01768 -0.09932 0.00000 -0.10201 -0.23621 D29 1.43468 0.02106 0.11861 0.00000 0.11623 1.55091 D30 0.33352 0.01594 0.04626 0.00000 0.04461 0.37813 D31 2.95725 -0.01624 -0.10791 0.00000 -0.11062 2.84663 D32 -1.75706 0.02250 0.11002 0.00000 0.10763 -1.64943 D33 0.01724 0.00016 0.00312 0.00000 0.00289 0.02013 D34 -3.13277 0.00083 0.00117 0.00000 0.00085 -3.13192 D35 -3.12382 -0.00177 0.00168 0.00000 0.00196 -3.12185 D36 0.00936 -0.00109 -0.00028 0.00000 -0.00008 0.00928 D37 0.39082 -0.02182 -0.16117 0.00000 -0.15743 0.23340 D38 1.83501 0.00171 -0.02083 0.00000 -0.01844 1.81658 D39 1.98868 -0.00591 -0.10465 0.00000 -0.11898 1.86970 D40 -2.85031 0.01761 0.03570 0.00000 0.02000 -2.83031 D41 -2.56363 -0.00108 0.00891 0.00000 0.02268 -2.54095 D42 -1.11944 0.02245 0.14926 0.00000 0.16166 -0.95777 D43 0.49212 0.02144 0.10332 0.00000 0.09867 0.59079 D44 3.08016 -0.00394 -0.04702 0.00000 -0.04341 3.03675 D45 -1.38923 0.01163 0.04130 0.00000 0.03401 -1.35522 D46 -0.55915 -0.00028 0.02276 0.00000 0.02518 -0.53397 D47 -2.88981 0.01421 -0.00015 0.00000 -0.00200 -2.89181 Item Value Threshold Converged? Maximum Force 0.101504 0.000450 NO RMS Force 0.015963 0.000300 NO Maximum Displacement 0.824138 0.001800 NO RMS Displacement 0.115631 0.001200 NO Predicted change in Energy=-2.874350D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938140 -0.943430 0.166705 2 6 0 -1.672882 -1.504779 0.010583 3 6 0 -0.561535 -0.684416 -0.230692 4 6 0 -0.710971 0.728670 -0.294346 5 6 0 -1.994477 1.268823 -0.119943 6 6 0 -3.099103 0.443178 0.096316 7 1 0 0.084602 -1.699553 -1.647209 8 1 0 -3.798837 -1.584358 0.349761 9 1 0 -1.551999 -2.584388 0.073999 10 6 0 0.772153 -1.331995 -0.429172 11 6 0 0.407962 1.689541 -0.461863 12 1 0 -2.130154 2.349328 -0.154355 13 1 0 -4.088080 0.881875 0.220281 14 1 0 0.196087 2.673684 -0.074536 15 8 0 1.844693 1.143327 -0.252161 16 16 0 2.324630 -0.574062 -0.706085 17 8 0 3.527608 -0.316866 0.110506 18 1 0 0.683657 -2.405269 -0.026803 19 1 0 0.583044 1.845753 -1.626827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392969 0.000000 3 C 2.423482 1.402249 0.000000 4 C 2.822901 2.450826 1.422391 0.000000 5 C 2.422134 2.795233 2.425022 1.403413 0.000000 6 C 1.397694 2.415780 2.796007 2.436656 1.395943 7 H 3.605409 2.423832 1.858633 2.891271 3.932730 8 H 1.088622 2.154312 3.409831 3.911508 3.408370 9 H 2.150052 1.088205 2.164198 3.437930 3.883380 10 C 3.777873 2.490268 1.495820 2.542475 3.809740 11 C 4.303955 3.841458 2.574691 1.484367 2.462848 12 H 3.405610 3.884642 3.416137 2.158751 1.089533 13 H 2.158002 3.401951 3.884992 3.419528 2.156074 14 H 4.792191 4.578192 3.446042 2.157347 2.602742 15 O 5.235026 4.410763 3.021760 2.589428 3.843495 16 S 5.347424 4.166527 2.927136 3.328891 4.732280 17 O 6.496279 5.335374 4.119781 4.384359 5.749864 18 H 3.910477 2.523005 2.133872 3.440660 4.547530 19 H 4.836841 4.358483 3.108215 2.167453 3.040914 6 7 8 9 10 6 C 0.000000 7 H 4.215110 0.000000 8 H 2.159807 4.368324 0.000000 9 H 3.400027 2.534552 2.474750 0.000000 10 C 4.291154 1.446181 4.643746 2.687629 0.000000 11 C 3.763573 3.604937 5.392060 4.732342 3.043582 12 H 2.152929 4.850484 4.302618 4.972722 4.695855 13 H 1.088989 5.250006 2.486510 4.297451 5.380044 14 H 3.982791 4.648756 5.854090 5.543030 4.062399 15 O 5.005273 3.622989 6.296984 5.053687 2.703497 16 S 5.576334 2.677718 6.295424 4.436011 1.749665 17 O 6.670170 4.105567 7.439125 5.562858 2.985678 18 H 4.736885 1.866177 4.572575 2.245084 1.149630 19 H 4.300539 3.580231 5.905374 5.203591 3.401209 11 12 13 14 15 11 C 0.000000 12 H 2.640437 0.000000 13 H 4.618661 2.475327 0.000000 14 H 1.078632 2.350101 4.653126 0.000000 15 O 1.551296 4.154926 5.957293 2.256422 0.000000 16 S 2.976099 5.356838 6.640840 3.934133 1.840058 17 O 3.753061 6.260113 7.710235 4.480698 2.257409 18 H 4.127076 5.526300 5.799641 5.102525 3.740498 19 H 1.188359 3.127811 5.114710 1.801336 1.993707 16 17 18 19 16 S 0.000000 17 O 1.476525 0.000000 18 H 2.550987 3.531053 0.000000 19 H 3.120319 4.045455 4.543279 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 3.073270 -0.950259 -0.163505 2 6 0 1.788856 -1.484935 -0.094479 3 6 0 0.678427 -0.639186 0.039530 4 6 0 0.850254 0.772149 0.082009 5 6 0 2.153869 1.284863 -0.003309 6 6 0 3.255537 0.434571 -0.112793 7 1 0 -0.096451 -1.607439 1.423932 8 1 0 3.932849 -1.610751 -0.263372 9 1 0 1.652045 -2.563451 -0.142197 10 6 0 -0.679209 -1.257789 0.147383 11 6 0 -0.259195 1.756659 0.138658 12 1 0 2.307713 2.363296 0.016645 13 1 0 4.259637 0.852372 -0.168673 14 1 0 0.001697 2.727027 -0.253477 15 8 0 -1.685601 1.231159 -0.170751 16 16 0 -2.233348 -0.465695 0.283642 17 8 0 -3.363439 -0.207275 -0.630820 18 1 0 -0.580677 -2.342055 -0.221815 19 1 0 -0.521779 1.944615 1.282302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4200527 0.6337742 0.5171293 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 335.5904771129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003718 -0.001201 -0.000457 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.454317404395E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 1.0013 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 -0.001734084 0.001314221 0.000118318 2 6 -0.004066980 -0.000924595 0.000512930 3 6 0.023108569 0.027721384 0.020492235 4 6 -0.000761594 -0.015044263 0.014809925 5 6 -0.001087642 -0.000903078 -0.001804556 6 6 -0.002031523 0.000509867 -0.000408776 7 1 0.062626393 0.016164283 0.051668725 8 1 -0.000302754 -0.000105356 0.000220417 9 1 -0.000438958 -0.000044581 0.001239390 10 6 -0.077416656 -0.055842991 -0.067911045 11 6 0.063086594 -0.038892752 -0.066248715 12 1 -0.000819244 0.000612352 0.000459130 13 1 0.000216238 0.000072400 0.000154536 14 1 0.017459874 0.000355559 0.016167202 15 8 -0.063304727 0.007590853 -0.002146357 16 16 -0.000672605 0.057423227 0.009682132 17 8 -0.018134853 -0.026312583 -0.002683393 18 1 0.017355196 0.024232940 0.000253813 19 1 -0.013081244 0.002073112 0.025424092 ------------------------------------------------------------------- Cartesian Forces: Max 0.077416656 RMS 0.027602650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077400122 RMS 0.014457834 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00809 0.01343 0.01419 0.01662 0.02072 Eigenvalues --- 0.02088 0.02104 0.02117 0.02118 0.02129 Eigenvalues --- 0.03153 0.03936 0.04952 0.07524 0.07963 Eigenvalues --- 0.08301 0.11463 0.11900 0.13580 0.14818 Eigenvalues --- 0.15780 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21823 0.21999 0.22349 0.22845 0.23480 Eigenvalues --- 0.24326 0.24731 0.26798 0.31508 0.32731 Eigenvalues --- 0.32894 0.33004 0.33472 0.34870 0.34898 Eigenvalues --- 0.34993 0.35002 0.35152 0.40054 0.41508 Eigenvalues --- 0.42126 0.44513 0.45312 0.45850 0.46184 Eigenvalues --- 0.72853 RFO step: Lambda=-6.20811567D-02 EMin= 8.08725035D-03 Quartic linear search produced a step of -0.42204. Iteration 1 RMS(Cart)= 0.09026311 RMS(Int)= 0.01586021 Iteration 2 RMS(Cart)= 0.01543448 RMS(Int)= 0.00134238 Iteration 3 RMS(Cart)= 0.00019833 RMS(Int)= 0.00133502 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00133502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63233 0.00244 0.00090 0.00444 0.00525 2.63758 R2 2.64126 -0.00170 0.00051 -0.00214 -0.00171 2.63955 R3 2.05720 0.00034 0.00023 0.00062 0.00084 2.05804 R4 2.64987 0.00718 0.00122 0.00808 0.00928 2.65915 R5 2.05641 0.00007 0.00006 0.00020 0.00025 2.05666 R6 2.68793 -0.01467 -0.00485 -0.02399 -0.02888 2.65905 R7 2.82669 -0.00382 -0.00420 -0.00388 -0.00857 2.81812 R8 2.65207 0.00320 -0.00089 0.00420 0.00339 2.65546 R9 2.80505 0.00047 0.00616 -0.00501 0.00153 2.80658 R10 2.63795 -0.00071 -0.00001 -0.00061 -0.00060 2.63735 R11 2.05892 0.00069 -0.00001 0.00143 0.00142 2.06033 R12 2.05789 -0.00015 -0.00020 -0.00001 -0.00021 2.05768 R13 2.73289 -0.07740 -0.11952 -0.15647 -0.27599 2.45689 R14 3.30639 -0.01075 -0.12982 0.02959 -0.10069 3.20570 R15 2.17249 -0.02387 -0.01568 -0.04140 -0.05708 2.11540 R16 2.03832 0.00270 0.01082 -0.00162 0.00920 2.04752 R17 2.93153 -0.07382 -0.02450 -0.14228 -0.16622 2.76530 R18 2.24567 -0.02658 -0.02917 -0.04091 -0.07008 2.17559 R19 3.47721 -0.02762 0.00277 -0.08290 -0.07998 3.39723 R20 2.79023 -0.02084 0.06109 -0.07809 -0.01700 2.77323 A1 2.09295 -0.00085 0.00097 -0.00135 -0.00047 2.09248 A2 2.09408 0.00053 -0.00035 0.00093 0.00062 2.09471 A3 2.09613 0.00032 -0.00061 0.00040 -0.00018 2.09595 A4 2.09833 0.00172 0.00045 0.00410 0.00450 2.10284 A5 2.08768 -0.00151 0.00031 -0.00449 -0.00419 2.08348 A6 2.09717 -0.00020 -0.00076 0.00042 -0.00034 2.09682 A7 2.10092 -0.00326 -0.00377 -0.00611 -0.00973 2.09119 A8 2.06712 0.00350 0.00483 0.00662 0.01136 2.07848 A9 2.11511 -0.00024 -0.00111 -0.00055 -0.00171 2.11340 A10 2.06336 0.00366 0.00600 0.00681 0.01252 2.07588 A11 2.17602 -0.00403 -0.01768 -0.00608 -0.02323 2.15280 A12 2.04236 0.00049 0.01183 0.00062 0.01181 2.05418 A13 2.11217 0.00129 -0.00249 0.00241 0.00010 2.11227 A14 2.08479 0.00018 0.00157 0.00146 0.00294 2.08773 A15 2.08623 -0.00148 0.00091 -0.00388 -0.00306 2.08316 A16 2.09837 -0.00254 -0.00114 -0.00567 -0.00680 2.09158 A17 2.09267 0.00141 0.00053 0.00339 0.00391 2.09658 A18 2.09209 0.00113 0.00061 0.00232 0.00292 2.09501 A19 1.36729 0.03482 0.10269 0.13259 0.23304 1.60033 A20 2.24540 -0.01414 0.01364 -0.04034 -0.02628 2.21912 A21 1.86408 0.01931 0.01852 0.04823 0.06711 1.93119 A22 1.98083 -0.02379 -0.18555 -0.04275 -0.22887 1.75197 A23 1.59171 0.00913 0.05612 0.03492 0.08670 1.67841 A24 2.12717 -0.00854 -0.01770 -0.04007 -0.05521 2.07196 A25 1.98452 0.00697 0.00059 0.01161 0.00868 1.99320 A26 2.04312 0.00295 0.00988 -0.01162 -0.00273 2.04040 A27 1.88261 0.00195 0.01644 0.01660 0.03283 1.91544 A28 2.04276 -0.02183 0.02546 -0.13808 -0.11300 1.92976 A29 1.83488 0.00075 0.01195 0.01253 0.02537 1.86025 A30 1.61316 0.01333 -0.08785 0.16908 0.07978 1.69294 A31 2.13749 0.00749 -0.01454 0.01736 0.00133 2.13882 A32 1.70503 0.00499 0.01010 0.01130 0.02450 1.72953 A33 2.36149 -0.02677 -0.00766 -0.10692 -0.11427 2.24722 A34 1.48418 0.00697 -0.04810 0.07598 0.03226 1.51644 D1 -0.01141 0.00038 0.00125 0.00341 0.00451 -0.00690 D2 3.13333 -0.00109 0.00217 -0.01041 -0.00841 3.12491 D3 3.13716 0.00080 -0.00024 0.00772 0.00742 -3.13861 D4 -0.00129 -0.00066 0.00068 -0.00610 -0.00550 -0.00680 D5 -0.00845 0.00055 -0.00039 0.00499 0.00459 -0.00386 D6 -3.13958 0.00016 -0.00125 0.00134 0.00013 -3.13945 D7 3.12617 0.00012 0.00110 0.00068 0.00168 3.12785 D8 -0.00497 -0.00027 0.00024 -0.00297 -0.00278 -0.00774 D9 0.01982 -0.00163 -0.00060 -0.01409 -0.01446 0.00536 D10 -3.11288 -0.00100 0.00322 -0.00943 -0.00678 -3.11967 D11 -3.12493 -0.00016 -0.00152 -0.00020 -0.00144 -3.12638 D12 0.02555 0.00046 0.00230 0.00446 0.00624 0.03178 D13 -0.00828 0.00194 -0.00096 0.01612 0.01508 0.00680 D14 3.07391 0.00430 0.00287 0.04422 0.04617 3.12007 D15 3.12417 0.00132 -0.00482 0.01136 0.00731 3.13148 D16 -0.07682 0.00368 -0.00099 0.03946 0.03839 -0.03843 D17 1.23433 0.01193 0.08509 0.05502 0.14244 1.37677 D18 -3.11390 0.00728 -0.07069 0.09983 0.02943 -3.08446 D19 -0.29644 -0.00440 -0.00668 -0.01288 -0.02389 -0.32033 D20 -1.89830 0.01258 0.08896 0.05975 0.15026 -1.74804 D21 0.03666 0.00793 -0.06681 0.10456 0.03726 0.07392 D22 2.85412 -0.00376 -0.00281 -0.00814 -0.01606 2.83805 D23 -0.01160 -0.00104 0.00186 -0.00781 -0.00610 -0.01770 D24 3.13039 -0.00017 0.00147 0.00017 0.00154 3.13193 D25 -3.09836 -0.00305 -0.00082 -0.03349 -0.03421 -3.13257 D26 0.04363 -0.00219 -0.00121 -0.02551 -0.02658 0.01705 D27 -2.70471 0.01135 -0.02246 0.10032 0.07947 -2.62524 D28 -0.23621 -0.01339 0.04305 -0.14136 -0.09742 -0.33363 D29 1.55091 0.00516 -0.04906 0.06743 0.01974 1.57065 D30 0.37813 0.01379 -0.01883 0.12831 0.11024 0.48837 D31 2.84663 -0.01095 0.04669 -0.11337 -0.06665 2.77998 D32 -1.64943 0.00760 -0.04542 0.09542 0.05050 -1.59893 D33 0.02013 -0.00019 -0.00122 -0.00266 -0.00381 0.01632 D34 -3.13192 0.00020 -0.00036 0.00099 0.00065 -3.13127 D35 -3.12185 -0.00106 -0.00083 -0.01065 -0.01143 -3.13328 D36 0.00928 -0.00066 0.00003 -0.00699 -0.00697 0.00231 D37 0.23340 -0.01109 0.06644 -0.11237 -0.04728 0.18612 D38 1.81658 -0.00002 0.00778 -0.00810 -0.00167 1.81491 D39 1.86970 0.00998 0.05022 0.01415 0.06458 1.93428 D40 -2.83031 0.02106 -0.00844 0.11842 0.11019 -2.72012 D41 -2.54095 -0.00199 -0.00957 0.00148 -0.01037 -2.55132 D42 -0.95777 0.00908 -0.06823 0.10575 0.03524 -0.92253 D43 0.59079 0.01354 -0.04164 0.12557 0.08424 0.67503 D44 3.03675 -0.00051 0.01832 -0.06440 -0.04121 2.99554 D45 -1.35522 0.00302 -0.01436 0.01368 -0.00062 -1.35584 D46 -0.53397 -0.00509 -0.01063 -0.01531 -0.02539 -0.55937 D47 -2.89181 0.02113 0.00085 0.08453 0.08497 -2.80684 Item Value Threshold Converged? Maximum Force 0.077400 0.000450 NO RMS Force 0.014458 0.000300 NO Maximum Displacement 0.681427 0.001800 NO RMS Displacement 0.093972 0.001200 NO Predicted change in Energy=-4.858172D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953669 -0.929095 0.196477 2 6 0 -1.692896 -1.498382 0.010785 3 6 0 -0.572992 -0.685301 -0.243814 4 6 0 -0.722731 0.712458 -0.305532 5 6 0 -1.996598 1.269498 -0.101619 6 6 0 -3.106545 0.458068 0.137882 7 1 0 0.445197 -1.632818 -1.690978 8 1 0 -3.814761 -1.565364 0.395860 9 1 0 -1.580597 -2.579081 0.073713 10 6 0 0.754269 -1.328103 -0.465430 11 6 0 0.408567 1.645041 -0.542608 12 1 0 -2.123558 2.351752 -0.137991 13 1 0 -4.088011 0.906375 0.284178 14 1 0 0.283191 2.620245 -0.087387 15 8 0 1.755092 1.129931 -0.291838 16 16 0 2.241486 -0.549526 -0.709812 17 8 0 3.353559 -0.376506 0.231998 18 1 0 0.754251 -2.377919 -0.076854 19 1 0 0.535002 1.823795 -1.672871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395750 0.000000 3 C 2.433292 1.407162 0.000000 4 C 2.814923 2.434972 1.407110 0.000000 5 C 2.416331 2.786759 2.422418 1.405209 0.000000 6 C 1.396791 2.417075 2.805686 2.438012 1.395623 7 H 3.950949 2.735966 2.007182 2.963753 4.112403 8 H 1.089069 2.157563 3.419467 3.903982 3.404357 9 H 2.150082 1.088339 2.168524 3.422571 3.874966 10 C 3.787628 2.498878 1.491285 2.524080 3.800941 11 C 4.298494 3.821452 2.546218 1.485177 2.473929 12 H 3.400721 3.877000 3.411619 2.162793 1.090282 13 H 2.159484 3.405022 3.894556 3.422057 2.157478 14 H 4.812032 4.569206 3.418209 2.167745 2.649935 15 O 5.162409 4.346059 2.952515 2.512782 3.759100 16 S 5.287255 4.110833 2.856025 3.246941 4.651892 17 O 6.331488 5.174384 3.967311 4.253342 5.607567 18 H 3.990297 2.601883 2.157408 3.432812 4.568526 19 H 4.821171 4.339941 3.092801 2.164850 3.030689 6 7 8 9 10 6 C 0.000000 7 H 4.509036 0.000000 8 H 2.159259 4.744121 0.000000 9 H 3.399545 2.848401 2.474447 0.000000 10 C 4.296542 1.300133 4.655550 2.703187 0.000000 11 C 3.772001 3.473392 5.387385 4.709547 2.994169 12 H 2.151374 4.988694 4.299879 4.965152 4.682994 13 H 1.088879 5.558661 2.489303 4.298817 5.385395 14 H 4.026918 4.548219 5.877589 5.525636 3.994281 15 O 4.926619 3.362469 6.225817 5.001722 2.659645 16 S 5.507747 2.315786 6.239597 4.397878 1.696385 17 O 6.514470 3.706039 7.268084 5.405764 2.854514 18 H 4.795277 1.804463 4.664716 2.348330 1.119422 19 H 4.290094 3.457827 5.889523 5.187643 3.382374 11 12 13 14 15 11 C 0.000000 12 H 2.659853 0.000000 13 H 4.631244 2.475160 0.000000 14 H 1.083499 2.422208 4.709864 0.000000 15 O 1.463336 4.069452 5.875681 2.104597 0.000000 16 S 2.864205 5.272382 6.570404 3.777536 1.797737 17 O 3.655085 6.130180 7.551522 4.302288 2.258065 18 H 4.064558 5.536724 5.862119 5.020324 3.654164 19 H 1.151274 3.114890 5.103328 1.792067 1.969091 16 17 18 19 16 S 0.000000 17 O 1.467531 0.000000 18 H 2.440395 3.295064 0.000000 19 H 3.077698 4.051434 4.499972 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 3.046306 -0.954580 -0.165613 2 6 0 1.760196 -1.487209 -0.063911 3 6 0 0.644614 -0.639374 0.065535 4 6 0 0.824968 0.755976 0.086271 5 6 0 2.125304 1.275345 -0.032021 6 6 0 3.229769 0.429989 -0.147323 7 1 0 -0.513353 -1.504802 1.457989 8 1 0 3.904086 -1.617705 -0.268328 9 1 0 1.625464 -2.566735 -0.094800 10 6 0 -0.712598 -1.242492 0.200277 11 6 0 -0.297426 1.722744 0.192772 12 1 0 2.276868 2.355026 -0.026417 13 1 0 4.231236 0.849684 -0.228424 14 1 0 -0.109795 2.675832 -0.287215 15 8 0 -1.631675 1.228695 -0.149352 16 16 0 -2.194181 -0.421197 0.290309 17 8 0 -3.220183 -0.260851 -0.746638 18 1 0 -0.707854 -2.306762 -0.146728 19 1 0 -0.511693 1.949457 1.300980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4291101 0.6562536 0.5361173 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 338.2967530841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005287 0.002962 0.001262 Ang= 0.71 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) = -0.168025208362E-01 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001330903 -0.001872687 -0.000158386 2 6 -0.000173117 0.000157845 0.000212408 3 6 0.009614560 0.009592993 0.017405579 4 6 -0.005512688 -0.005226365 0.010292296 5 6 -0.001806294 0.000223344 -0.002010404 6 6 -0.000063813 0.002080881 -0.000555927 7 1 0.021787229 0.007907715 0.045953786 8 1 0.000105302 -0.000126571 -0.000087516 9 1 0.000182802 0.000193316 0.000258388 10 6 -0.061346235 -0.050646804 -0.069578705 11 6 0.038238081 -0.020652176 -0.044355732 12 1 0.000002531 0.000152474 0.000494554 13 1 0.000188772 0.000051880 0.000225057 14 1 0.008627142 0.002613912 0.011511269 15 8 -0.029855956 0.004650931 0.000861004 16 16 0.029441862 0.060072968 0.011636118 17 8 -0.005130787 -0.022764065 -0.000412531 18 1 0.006905828 0.010136244 0.007497619 19 1 -0.012536120 0.003454163 0.010811122 ------------------------------------------------------------------- Cartesian Forces: Max 0.069578705 RMS 0.020992696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050350242 RMS 0.008853023 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.22D-02 DEPred=-4.86D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-01 DXNew= 8.4853D-01 1.9292D+00 Trust test= 1.28D+00 RLast= 6.43D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00863 0.01339 0.01424 0.01661 0.02072 Eigenvalues --- 0.02088 0.02104 0.02117 0.02118 0.02129 Eigenvalues --- 0.03215 0.04374 0.04828 0.07075 0.07880 Eigenvalues --- 0.08336 0.10638 0.12405 0.13251 0.14695 Eigenvalues --- 0.15314 0.15999 0.15999 0.16000 0.16008 Eigenvalues --- 0.21043 0.21999 0.22102 0.22505 0.23012 Eigenvalues --- 0.23533 0.24373 0.24780 0.31671 0.32224 Eigenvalues --- 0.32813 0.32976 0.33479 0.33765 0.34871 Eigenvalues --- 0.34899 0.34994 0.35002 0.40012 0.41465 Eigenvalues --- 0.41978 0.44613 0.45311 0.45847 0.46220 Eigenvalues --- 0.76139 RFO step: Lambda=-2.71598012D-02 EMin= 8.62936313D-03 Quartic linear search produced a step of 0.63930. Iteration 1 RMS(Cart)= 0.09593266 RMS(Int)= 0.01309522 Iteration 2 RMS(Cart)= 0.01250868 RMS(Int)= 0.00425124 Iteration 3 RMS(Cart)= 0.00015719 RMS(Int)= 0.00424934 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00424934 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00424934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63758 -0.00111 0.00336 -0.00583 -0.00241 2.63517 R2 2.63955 0.00167 -0.00109 0.00703 0.00621 2.64576 R3 2.05804 -0.00003 0.00054 -0.00057 -0.00003 2.05802 R4 2.65915 -0.00078 0.00594 -0.00758 -0.00185 2.65730 R5 2.05666 -0.00016 0.00016 -0.00080 -0.00064 2.05602 R6 2.65905 -0.00195 -0.01846 0.00704 -0.01182 2.64723 R7 2.81812 -0.00378 -0.00548 -0.00609 -0.01209 2.80603 R8 2.65546 0.00123 0.00217 0.00182 0.00394 2.65940 R9 2.80658 0.00803 0.00098 0.02984 0.03133 2.83791 R10 2.63735 -0.00077 -0.00039 -0.00199 -0.00217 2.63517 R11 2.06033 0.00013 0.00090 -0.00021 0.00070 2.06103 R12 2.05768 -0.00012 -0.00013 -0.00039 -0.00053 2.05716 R13 2.45689 -0.05035 -0.17644 -0.07760 -0.25404 2.20285 R14 3.20570 0.03108 -0.06437 0.09408 0.02812 3.23382 R15 2.11540 -0.00690 -0.03649 0.00057 -0.03592 2.07948 R16 2.04752 0.00619 0.00588 0.02300 0.02888 2.07639 R17 2.76530 -0.03059 -0.10627 -0.04375 -0.14691 2.61840 R18 2.17559 -0.01145 -0.04480 -0.01300 -0.05780 2.11779 R19 3.39723 -0.01249 -0.05113 -0.03258 -0.08452 3.31271 R20 2.77323 -0.00684 -0.01087 -0.01470 -0.02556 2.74767 A1 2.09248 0.00002 -0.00030 0.00184 0.00151 2.09400 A2 2.09471 -0.00019 0.00040 -0.00263 -0.00222 2.09248 A3 2.09595 0.00016 -0.00011 0.00084 0.00074 2.09669 A4 2.10284 0.00007 0.00288 -0.00295 -0.00058 2.10226 A5 2.08348 0.00012 -0.00268 0.00421 0.00177 2.08525 A6 2.09682 -0.00019 -0.00022 -0.00120 -0.00119 2.09563 A7 2.09119 0.00050 -0.00622 0.00488 -0.00073 2.09045 A8 2.07848 -0.00121 0.00726 -0.01270 -0.00423 2.07425 A9 2.11340 0.00070 -0.00109 0.00750 0.00427 2.11767 A10 2.07588 0.00016 0.00800 -0.00153 0.00634 2.08222 A11 2.15280 0.00045 -0.01485 0.00252 -0.01388 2.13891 A12 2.05418 -0.00057 0.00755 -0.00065 0.00786 2.06204 A13 2.11227 -0.00031 0.00006 -0.00413 -0.00425 2.10801 A14 2.08773 0.00023 0.00188 0.00074 0.00270 2.09042 A15 2.08316 0.00008 -0.00196 0.00344 0.00157 2.08474 A16 2.09158 -0.00043 -0.00435 0.00199 -0.00223 2.08934 A17 2.09658 0.00032 0.00250 -0.00052 0.00192 2.09850 A18 2.09501 0.00012 0.00187 -0.00147 0.00033 2.09534 A19 1.60033 0.01359 0.14898 0.01364 0.16630 1.76663 A20 2.21912 -0.01190 -0.01680 -0.04694 -0.07266 2.14646 A21 1.93119 0.01008 0.04290 0.00971 0.04098 1.97217 A22 1.75197 -0.00219 -0.14631 0.13580 -0.00962 1.74235 A23 1.67841 0.00158 0.05543 -0.00844 0.03423 1.71264 A24 2.07196 -0.00261 -0.03530 -0.01936 -0.05597 2.01599 A25 1.99320 0.00063 0.00555 -0.00798 -0.01073 1.98247 A26 2.04040 0.00073 -0.00175 -0.01163 -0.02137 2.01903 A27 1.91544 -0.00136 0.02099 -0.01563 0.00299 1.91844 A28 1.92976 -0.01239 -0.07224 -0.05134 -0.12860 1.80117 A29 1.86025 0.00073 0.01622 -0.00166 0.01891 1.87916 A30 1.69294 0.01410 0.05100 0.10776 0.16016 1.85310 A31 2.13882 0.00485 0.00085 -0.00146 -0.00527 2.13355 A32 1.72953 0.00198 0.01566 0.03019 0.04732 1.77685 A33 2.24722 -0.01956 -0.07306 -0.09801 -0.17369 2.07353 A34 1.51644 0.01255 0.02062 0.09756 0.13769 1.65413 D1 -0.00690 0.00025 0.00288 0.00318 0.00572 -0.00117 D2 3.12491 -0.00030 -0.00538 0.00991 0.00523 3.13014 D3 -3.13861 0.00035 0.00474 -0.00212 0.00199 -3.13662 D4 -0.00680 -0.00019 -0.00352 0.00461 0.00149 -0.00530 D5 -0.00386 0.00039 0.00293 0.00174 0.00389 0.00003 D6 -3.13945 0.00013 0.00008 0.00023 0.00026 -3.13918 D7 3.12785 0.00028 0.00107 0.00702 0.00761 3.13546 D8 -0.00774 0.00002 -0.00178 0.00551 0.00399 -0.00376 D9 0.00536 -0.00100 -0.00924 -0.00348 -0.01077 -0.00541 D10 -3.11967 -0.00004 -0.00433 0.01852 0.01537 -3.10429 D11 -3.12638 -0.00045 -0.00092 -0.01029 -0.01028 -3.13666 D12 0.03178 0.00051 0.00399 0.01170 0.01586 0.04764 D13 0.00680 0.00110 0.00964 -0.00112 0.00617 0.01296 D14 3.12007 0.00248 0.02951 0.01333 0.03798 -3.12513 D15 3.13148 0.00010 0.00467 -0.02376 -0.02072 3.11076 D16 -0.03843 0.00148 0.02455 -0.00931 0.01109 -0.02734 D17 1.37677 0.00343 0.09106 -0.04930 0.04495 1.42172 D18 -3.08446 0.00870 0.01882 0.12400 0.13670 -2.94776 D19 -0.32033 -0.00425 -0.01527 -0.04624 -0.07189 -0.39222 D20 -1.74804 0.00441 0.09606 -0.02699 0.07157 -1.67647 D21 0.07392 0.00967 0.02382 0.14631 0.16332 0.23724 D22 2.83805 -0.00328 -0.01027 -0.02393 -0.04528 2.79278 D23 -0.01770 -0.00048 -0.00390 0.00614 0.00345 -0.01424 D24 3.13193 -0.00020 0.00098 -0.00086 0.00031 3.13223 D25 -3.13257 -0.00179 -0.02187 -0.00754 -0.02660 3.12401 D26 0.01705 -0.00152 -0.01699 -0.01455 -0.02975 -0.01270 D27 -2.62524 0.00659 0.05081 0.00679 0.05785 -2.56739 D28 -0.33363 -0.01095 -0.06228 -0.09255 -0.15498 -0.48860 D29 1.57065 0.00620 0.01262 0.02552 0.03863 1.60929 D30 0.48837 0.00796 0.07048 0.02106 0.08929 0.57766 D31 2.77998 -0.00958 -0.04261 -0.07828 -0.12353 2.65645 D32 -1.59893 0.00757 0.03229 0.03979 0.07008 -1.52885 D33 0.01632 -0.00028 -0.00244 -0.00647 -0.00858 0.00774 D34 -3.13127 -0.00002 0.00041 -0.00495 -0.00496 -3.13623 D35 -3.13328 -0.00055 -0.00731 0.00050 -0.00544 -3.13872 D36 0.00231 -0.00029 -0.00445 0.00202 -0.00182 0.00050 D37 0.18612 -0.01157 -0.03022 -0.14418 -0.17233 0.01379 D38 1.81491 0.00229 -0.00107 -0.01318 -0.01672 1.79818 D39 1.93428 0.00044 0.04129 -0.03264 0.00561 1.93988 D40 -2.72012 0.01431 0.07044 0.09835 0.16122 -2.55891 D41 -2.55132 0.00016 -0.00663 0.03338 0.02287 -2.52845 D42 -0.92253 0.01403 0.02253 0.16437 0.17848 -0.74406 D43 0.67503 0.01088 0.05386 0.06712 0.11771 0.79274 D44 2.99554 -0.00037 -0.02634 -0.00978 -0.02692 2.96862 D45 -1.35584 0.00337 -0.00040 0.02260 0.01555 -1.34030 D46 -0.55937 -0.00134 -0.01623 0.03297 0.02093 -0.53844 D47 -2.80684 0.01635 0.05432 0.11485 0.16078 -2.64606 Item Value Threshold Converged? Maximum Force 0.050350 0.000450 NO RMS Force 0.008853 0.000300 NO Maximum Displacement 0.448132 0.001800 NO RMS Displacement 0.094918 0.001200 NO Predicted change in Energy=-3.491383D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933673 -0.927079 0.233291 2 6 0 -1.682583 -1.497624 0.001321 3 6 0 -0.570124 -0.685193 -0.281073 4 6 0 -0.721079 0.706417 -0.336119 5 6 0 -1.986158 1.272210 -0.091311 6 6 0 -3.087698 0.463733 0.187133 7 1 0 0.604985 -1.613327 -1.693537 8 1 0 -3.788100 -1.564649 0.455778 9 1 0 -1.569882 -2.578685 0.049787 10 6 0 0.734780 -1.332357 -0.569677 11 6 0 0.419227 1.630976 -0.652609 12 1 0 -2.110459 2.355274 -0.123546 13 1 0 -4.061973 0.913714 0.369774 14 1 0 0.355342 2.599928 -0.138440 15 8 0 1.679312 1.171054 -0.305430 16 16 0 2.206941 -0.463972 -0.653780 17 8 0 3.127821 -0.535806 0.469139 18 1 0 0.808569 -2.351793 -0.161985 19 1 0 0.453011 1.832244 -1.754559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394474 0.000000 3 C 2.430934 1.406184 0.000000 4 C 2.808578 2.428199 1.400855 0.000000 5 C 2.416614 2.787960 2.423342 1.407295 0.000000 6 C 1.400076 2.419875 2.806675 2.435893 1.394473 7 H 4.087261 2.849368 2.058487 2.997038 4.196126 8 H 1.089056 2.155047 3.416396 3.897622 3.405007 9 H 2.149744 1.088000 2.166632 3.414862 3.875898 10 C 3.777109 2.489377 1.484887 2.516083 3.796855 11 C 4.309339 3.825359 2.545878 1.501757 2.495926 12 H 3.402772 3.878595 3.412021 2.166632 1.090651 13 H 2.163379 3.407610 3.895268 3.420939 2.156414 14 H 4.836898 4.578494 3.415971 2.187040 2.692152 15 O 5.096275 4.303287 2.916541 2.445140 3.673112 16 S 5.237106 4.077498 2.810684 3.169230 4.573050 17 O 6.078687 4.927874 3.776233 4.123784 5.453056 18 H 4.023733 2.638581 2.166225 3.423856 4.576996 19 H 4.799483 4.328036 3.091190 2.158227 3.004925 6 7 8 9 10 6 C 0.000000 7 H 4.635407 0.000000 8 H 2.162653 4.890922 0.000000 9 H 3.402784 2.949769 2.472568 0.000000 10 C 4.290692 1.165698 4.643486 2.692311 0.000000 11 C 3.790270 3.412263 5.398347 4.708626 2.981241 12 H 2.151615 5.058488 4.303010 4.966510 4.679000 13 H 1.088601 5.694179 2.494933 4.302297 5.379241 14 H 4.064954 4.498018 5.904652 5.528106 3.974016 15 O 4.844307 3.291473 6.160853 4.974332 2.688686 16 S 5.440678 2.228985 6.195412 4.385363 1.711264 17 O 6.301689 3.493268 6.992043 5.139808 2.727687 18 H 4.819747 1.712434 4.704317 2.398615 1.100412 19 H 4.263755 3.449460 5.866131 5.177263 3.390875 11 12 13 14 15 11 C 0.000000 12 H 2.683994 0.000000 13 H 4.651976 2.475856 0.000000 14 H 1.098781 2.477953 4.755446 0.000000 15 O 1.385597 3.974648 5.786577 1.955113 0.000000 16 S 2.754040 5.183555 6.499612 3.616833 1.753011 17 O 3.645511 6.012421 7.335129 4.229495 2.368862 18 H 4.031718 5.538834 5.887994 4.972475 3.631696 19 H 1.120688 3.083041 5.073614 1.791848 2.010214 16 17 18 19 16 S 0.000000 17 O 1.454004 0.000000 18 H 2.400244 3.012483 0.000000 19 H 3.092021 4.207981 4.490977 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 2.996138 -0.974551 -0.182092 2 6 0 1.714823 -1.496762 -0.008645 3 6 0 0.608877 -0.639657 0.131394 4 6 0 0.796440 0.748293 0.102944 5 6 0 2.092521 1.264524 -0.081873 6 6 0 3.187404 0.411906 -0.219092 7 1 0 -0.695830 -1.437468 1.509294 8 1 0 3.845580 -1.646788 -0.294288 9 1 0 1.574096 -2.575491 0.008134 10 6 0 -0.732595 -1.232989 0.362259 11 6 0 -0.336497 1.720289 0.267120 12 1 0 2.246086 2.343830 -0.114041 13 1 0 4.185534 0.824092 -0.356535 14 1 0 -0.205554 2.648920 -0.305432 15 8 0 -1.580069 1.267966 -0.143748 16 16 0 -2.180543 -0.325240 0.273595 17 8 0 -3.016340 -0.453254 -0.909276 18 1 0 -0.805770 -2.276424 0.020504 19 1 0 -0.446849 1.999162 1.346932 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3452922 0.6829549 0.5571131 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2794290623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.015319 0.003679 0.000859 Ang= 1.81 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) = -0.526351806176E-01 A.U. after 18 cycles NFock= 17 Conv=0.83D-08 -V/T= 0.9985 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 0.000345666 -0.000233670 0.000045106 2 6 -0.001662758 -0.000509987 0.001550971 3 6 0.002876989 0.003462980 0.010312298 4 6 -0.006067087 0.003669760 0.004542708 5 6 0.000635232 -0.000127493 -0.001177580 6 6 0.000533847 0.000121668 -0.000390654 7 1 0.000960019 -0.001062017 0.008795262 8 1 -0.000112046 0.000199639 -0.000064843 9 1 0.000223794 -0.000195136 0.000103147 10 6 -0.036365816 -0.028989197 -0.038737362 11 6 -0.009407208 -0.001606428 -0.020155781 12 1 0.000433718 -0.000346357 0.000241836 13 1 0.000077885 -0.000253854 0.000169860 14 1 -0.002129462 0.005244918 0.005222264 15 8 0.018802217 -0.009947275 0.004982339 16 16 0.030830525 0.041732406 0.006813027 17 8 0.002513374 -0.011761378 0.005098621 18 1 0.002273895 -0.000745785 0.011823862 19 1 -0.004762784 0.001347206 0.000824918 ------------------------------------------------------------------- Cartesian Forces: Max 0.041732406 RMS 0.011893295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040394941 RMS 0.005651511 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.58D-02 DEPred=-3.49D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.97D-01 DXNew= 1.4270D+00 2.0920D+00 Trust test= 1.03D+00 RLast= 6.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00961 0.01337 0.01438 0.01664 0.02073 Eigenvalues --- 0.02088 0.02104 0.02117 0.02118 0.02129 Eigenvalues --- 0.03158 0.04063 0.05337 0.07132 0.07815 Eigenvalues --- 0.08534 0.10762 0.11861 0.13374 0.14302 Eigenvalues --- 0.14684 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.20473 0.22000 0.22256 0.22641 0.23181 Eigenvalues --- 0.24148 0.24389 0.24714 0.31698 0.32620 Eigenvalues --- 0.32954 0.33047 0.33495 0.34870 0.34898 Eigenvalues --- 0.34994 0.35002 0.37895 0.40238 0.41426 Eigenvalues --- 0.41860 0.44632 0.45312 0.45864 0.46218 Eigenvalues --- 0.74451 RFO step: Lambda=-1.33381431D-02 EMin= 9.61432393D-03 Quartic linear search produced a step of 0.33837. Iteration 1 RMS(Cart)= 0.07732697 RMS(Int)= 0.00842850 Iteration 2 RMS(Cart)= 0.00787141 RMS(Int)= 0.00332854 Iteration 3 RMS(Cart)= 0.00007309 RMS(Int)= 0.00332798 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00332798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63517 -0.00055 -0.00082 0.00046 -0.00016 2.63502 R2 2.64576 -0.00022 0.00210 -0.00218 0.00028 2.64604 R3 2.05802 -0.00004 -0.00001 -0.00002 -0.00002 2.05799 R4 2.65730 0.00161 -0.00063 0.00921 0.00843 2.66573 R5 2.05602 0.00022 -0.00022 0.00090 0.00068 2.05670 R6 2.64723 0.00380 -0.00400 0.00410 -0.00061 2.64662 R7 2.80603 0.00442 -0.00409 0.02005 0.01641 2.82244 R8 2.65940 -0.00163 0.00133 -0.00396 -0.00282 2.65658 R9 2.83791 0.00354 0.01060 -0.00034 0.00960 2.84751 R10 2.63517 -0.00035 -0.00074 -0.00125 -0.00183 2.63334 R11 2.06103 -0.00040 0.00024 -0.00115 -0.00091 2.06012 R12 2.05716 -0.00015 -0.00018 -0.00053 -0.00071 2.05645 R13 2.20285 -0.00833 -0.08596 0.01575 -0.07021 2.13264 R14 3.23382 0.04039 0.00951 0.07970 0.08848 3.32230 R15 2.07948 0.00522 -0.01216 0.01485 0.00270 2.08217 R16 2.07639 0.00719 0.00977 0.02133 0.03111 2.10750 R17 2.61840 0.02137 -0.04971 0.06829 0.02064 2.63904 R18 2.11779 -0.00071 -0.01956 -0.00150 -0.02106 2.09674 R19 3.31271 -0.00560 -0.02860 -0.03491 -0.06394 3.24878 R20 2.74767 0.00611 -0.00865 0.00209 -0.00656 2.74111 A1 2.09400 0.00015 0.00051 0.00020 0.00080 2.09479 A2 2.09248 0.00015 -0.00075 0.00208 0.00128 2.09376 A3 2.09669 -0.00030 0.00025 -0.00226 -0.00206 2.09463 A4 2.10226 0.00013 -0.00020 0.00277 0.00214 2.10439 A5 2.08525 0.00012 0.00060 -0.00132 -0.00049 2.08476 A6 2.09563 -0.00025 -0.00040 -0.00143 -0.00161 2.09401 A7 2.09045 -0.00117 -0.00025 -0.00868 -0.00875 2.08171 A8 2.07425 -0.00172 -0.00143 -0.00256 -0.00295 2.07130 A9 2.11767 0.00285 0.00144 0.01133 0.01145 2.12911 A10 2.08222 -0.00005 0.00215 0.00495 0.00759 2.08981 A11 2.13891 0.00182 -0.00470 -0.00252 -0.01002 2.12889 A12 2.06204 -0.00177 0.00266 -0.00243 0.00238 2.06442 A13 2.10801 0.00036 -0.00144 0.00098 -0.00100 2.10702 A14 2.09042 -0.00052 0.00091 -0.00213 -0.00097 2.08945 A15 2.08474 0.00016 0.00053 0.00119 0.00195 2.08669 A16 2.08934 0.00058 -0.00076 -0.00002 -0.00075 2.08859 A17 2.09850 -0.00052 0.00065 -0.00172 -0.00110 2.09740 A18 2.09534 -0.00006 0.00011 0.00172 0.00181 2.09715 A19 1.76663 0.00298 0.05627 0.03881 0.09922 1.86585 A20 2.14646 -0.00697 -0.02459 -0.03971 -0.07443 2.07203 A21 1.97217 0.00239 0.01387 -0.00753 -0.01072 1.96145 A22 1.74235 0.00623 -0.00325 0.08867 0.08782 1.83018 A23 1.71264 0.00124 0.01158 0.02065 0.03183 1.74447 A24 2.01599 -0.00136 -0.01894 -0.03862 -0.06465 1.95134 A25 1.98247 -0.00430 -0.00363 -0.02460 -0.03066 1.95180 A26 2.01903 -0.00107 -0.00723 -0.01262 -0.02674 1.99229 A27 1.91844 -0.00045 0.00101 -0.00253 -0.00205 1.91639 A28 1.80117 -0.00051 -0.04351 0.00010 -0.04628 1.75488 A29 1.87916 0.00074 0.00640 0.00312 0.01098 1.89014 A30 1.85310 0.00634 0.05419 0.04148 0.09825 1.95135 A31 2.13355 0.00059 -0.00178 -0.00898 -0.01360 2.11996 A32 1.77685 -0.00060 0.01601 0.01852 0.03269 1.80954 A33 2.07353 -0.01008 -0.05877 -0.07034 -0.13052 1.94301 A34 1.65413 0.00833 0.04659 0.05620 0.11447 1.76861 D1 -0.00117 0.00017 0.00194 0.00046 0.00215 0.00097 D2 3.13014 0.00031 0.00177 0.00343 0.00586 3.13600 D3 -3.13662 -0.00002 0.00067 -0.00281 -0.00267 -3.13928 D4 -0.00530 0.00012 0.00050 0.00016 0.00105 -0.00425 D5 0.00003 -0.00012 0.00131 -0.00872 -0.00808 -0.00805 D6 -3.13918 -0.00002 0.00009 -0.00061 -0.00055 -3.13974 D7 3.13546 0.00007 0.00258 -0.00543 -0.00325 3.13220 D8 -0.00376 0.00017 0.00135 0.00268 0.00427 0.00052 D9 -0.00541 0.00006 -0.00364 0.01528 0.01312 0.00771 D10 -3.10429 0.00089 0.00520 0.01238 0.01897 -3.08532 D11 -3.13666 -0.00008 -0.00348 0.01229 0.00938 -3.12729 D12 0.04764 0.00075 0.00537 0.00939 0.01523 0.06287 D13 0.01296 -0.00034 0.00209 -0.02241 -0.02223 -0.00926 D14 -3.12513 0.00004 0.01285 -0.02307 -0.01379 -3.13893 D15 3.11076 -0.00130 -0.00701 -0.01979 -0.02867 3.08209 D16 -0.02734 -0.00093 0.00375 -0.02046 -0.02023 -0.04757 D17 1.42172 -0.00025 0.01521 -0.00537 0.00991 1.43163 D18 -2.94776 0.00686 0.04626 0.11931 0.15877 -2.78899 D19 -0.39222 -0.00384 -0.02433 -0.04525 -0.07319 -0.46541 D20 -1.67647 0.00070 0.02422 -0.00781 0.01645 -1.66002 D21 0.23724 0.00781 0.05526 0.11687 0.16532 0.40255 D22 2.79278 -0.00289 -0.01532 -0.04769 -0.06664 2.72613 D23 -0.01424 0.00038 0.00117 0.01423 0.01650 0.00226 D24 3.13223 0.00004 0.00010 0.00347 0.00378 3.13601 D25 3.12401 0.00003 -0.00900 0.01486 0.00835 3.13236 D26 -0.01270 -0.00031 -0.01007 0.00411 -0.00437 -0.01707 D27 -2.56739 -0.00007 0.01957 -0.02812 -0.00895 -2.57634 D28 -0.48860 -0.00499 -0.05244 -0.05719 -0.11010 -0.59870 D29 1.60929 0.00224 0.01307 -0.01356 -0.00108 1.60820 D30 0.57766 0.00029 0.03021 -0.02879 -0.00064 0.57702 D31 2.65645 -0.00462 -0.04180 -0.05786 -0.10179 2.55465 D32 -1.52885 0.00260 0.02371 -0.01423 0.00722 -1.52163 D33 0.00774 -0.00015 -0.00290 0.00133 -0.00127 0.00646 D34 -3.13623 -0.00025 -0.00168 -0.00677 -0.00880 3.13815 D35 -3.13872 0.00019 -0.00184 0.01204 0.01142 -3.12730 D36 0.00050 0.00009 -0.00062 0.00393 0.00389 0.00438 D37 0.01379 -0.00615 -0.05831 -0.10824 -0.16206 -0.14827 D38 1.79818 0.00003 -0.00566 -0.05360 -0.05820 1.73998 D39 1.93988 -0.00063 0.00190 -0.00892 -0.00705 1.93284 D40 -2.55891 0.00556 0.05455 0.04571 0.09681 -2.46210 D41 -2.52845 0.00372 0.00774 0.05071 0.05224 -2.47621 D42 -0.74406 0.00991 0.06039 0.10534 0.15610 -0.58796 D43 0.79274 0.00533 0.03983 0.03814 0.07579 0.86853 D44 2.96862 -0.00117 -0.00911 -0.00083 -0.00799 2.96063 D45 -1.34030 0.00184 0.00526 0.01839 0.02026 -1.32004 D46 -0.53844 0.00166 0.00708 0.04132 0.05136 -0.48707 D47 -2.64606 0.00990 0.05440 0.09428 0.14312 -2.50294 Item Value Threshold Converged? Maximum Force 0.040395 0.000450 NO RMS Force 0.005652 0.000300 NO Maximum Displacement 0.371762 0.001800 NO RMS Displacement 0.077737 0.001200 NO Predicted change in Energy=-1.160663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907022 -0.923632 0.273359 2 6 0 -1.663462 -1.492500 0.000832 3 6 0 -0.559197 -0.679133 -0.329247 4 6 0 -0.721300 0.711330 -0.371925 5 6 0 -1.979377 1.275447 -0.097539 6 6 0 -3.068583 0.466202 0.219643 7 1 0 0.663065 -1.635139 -1.770356 8 1 0 -3.752318 -1.560819 0.529253 9 1 0 -1.547124 -2.573487 0.050416 10 6 0 0.734183 -1.336216 -0.684448 11 6 0 0.415493 1.636917 -0.720575 12 1 0 -2.103927 2.358111 -0.125729 13 1 0 -4.037586 0.912861 0.433576 14 1 0 0.335251 2.612144 -0.185547 15 8 0 1.664581 1.201652 -0.272708 16 16 0 2.217133 -0.398746 -0.571010 17 8 0 2.931094 -0.687571 0.658170 18 1 0 0.841506 -2.329665 -0.220133 19 1 0 0.415848 1.837308 -1.811874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394390 0.000000 3 C 2.436225 1.410644 0.000000 4 C 2.804795 2.425589 1.400531 0.000000 5 C 2.415376 2.787653 2.427134 1.405800 0.000000 6 C 1.400223 2.420487 2.812488 2.433060 1.393504 7 H 4.174750 2.927487 2.117704 3.062351 4.272275 8 H 1.089043 2.155741 3.422048 3.893823 3.403027 9 H 2.149663 1.088360 2.169959 3.413266 3.875956 10 C 3.787611 2.498547 1.493573 2.531511 3.811647 11 C 4.310849 3.825667 2.543078 1.506839 2.500847 12 H 3.402068 3.877786 3.413570 2.164292 1.090169 13 H 2.162533 3.407270 3.900709 3.418655 2.156334 14 H 4.819195 4.569211 3.413677 2.182688 2.674323 15 O 5.070954 4.290588 2.913029 2.437763 3.648912 16 S 5.219716 4.072139 2.800907 3.147426 4.542884 17 O 5.855544 4.710620 3.627285 4.044502 5.342027 18 H 4.033848 2.650385 2.167518 3.422434 4.579219 19 H 4.797130 4.324009 3.079184 2.152762 2.998622 6 7 8 9 10 6 C 0.000000 7 H 4.722386 0.000000 8 H 2.161519 4.978889 0.000000 9 H 3.403408 3.013411 2.473392 0.000000 10 C 4.304315 1.128543 4.653194 2.697263 0.000000 11 C 3.793859 3.445240 5.399836 4.708906 2.990382 12 H 2.151549 5.129044 4.301651 4.966056 4.692024 13 H 1.088227 5.783230 2.491911 4.301609 5.392412 14 H 4.044173 4.545162 5.884962 5.521756 3.999699 15 O 4.815199 3.360561 6.133285 4.967005 2.734217 16 S 5.414062 2.319962 6.180238 4.391503 1.758083 17 O 6.125326 3.455369 6.741452 4.896986 2.655141 18 H 4.826912 1.708040 4.717619 2.416237 1.101839 19 H 4.260077 3.481484 5.865301 5.174601 3.382851 11 12 13 14 15 11 C 0.000000 12 H 2.687274 0.000000 13 H 4.656848 2.478025 0.000000 14 H 1.115241 2.453101 4.732080 0.000000 15 O 1.396517 3.944700 5.752995 1.940155 0.000000 16 S 2.722535 5.144910 6.469236 3.571487 1.719178 17 O 3.692212 5.936507 7.153623 4.282333 2.457591 18 H 4.020659 5.537124 5.894646 4.967793 3.626351 19 H 1.109545 3.076295 5.072448 1.803277 2.081447 16 17 18 19 16 S 0.000000 17 O 1.450532 0.000000 18 H 2.396646 2.798975 0.000000 19 H 3.127988 4.336196 4.480903 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 2.951905 -0.999733 -0.206881 2 6 0 1.673778 -1.503235 0.032283 3 6 0 0.579972 -0.630026 0.208379 4 6 0 0.788299 0.752779 0.131322 5 6 0 2.080855 1.250952 -0.108252 6 6 0 3.158950 0.383521 -0.272953 7 1 0 -0.766877 -1.407109 1.646020 8 1 0 3.788888 -1.682965 -0.343515 9 1 0 1.522546 -2.580127 0.076557 10 6 0 -0.756366 -1.211903 0.534537 11 6 0 -0.335166 1.740375 0.313109 12 1 0 2.241731 2.327217 -0.173371 13 1 0 4.155112 0.779078 -0.461196 14 1 0 -0.185576 2.656952 -0.304362 15 8 0 -1.567085 1.300781 -0.176168 16 16 0 -2.194481 -0.246749 0.232607 17 8 0 -2.836601 -0.631307 -1.009907 18 1 0 -0.868454 -2.241790 0.159282 19 1 0 -0.399544 2.044567 1.378198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2451509 0.6995999 0.5700908 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5729181864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.015273 0.003823 0.001523 Ang= 1.81 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) = -0.657120047180E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001026887 -0.000720848 -0.000273132 2 6 0.000959750 0.001121930 0.000620287 3 6 0.002213902 -0.004293107 0.002791856 4 6 -0.001313079 0.002487333 0.000470911 5 6 0.000510810 0.000423110 0.000490888 6 6 0.000355174 0.000115002 0.000165866 7 1 -0.001097339 0.001446531 0.001518837 8 1 -0.000016753 0.000027740 0.000007813 9 1 0.000431993 0.000038526 -0.000124673 10 6 -0.024675834 -0.010906002 -0.019176470 11 6 -0.013169666 0.002542632 -0.001013327 12 1 0.000130643 -0.000143100 -0.000101129 13 1 -0.000125415 -0.000089393 -0.000115392 14 1 -0.002499792 0.001767068 -0.000489474 15 8 0.011708339 -0.003874017 -0.000847284 16 16 0.016941948 0.019138028 -0.000932325 17 8 0.004428398 -0.006009007 0.008531640 18 1 0.000632009 -0.001685680 0.008548812 19 1 0.003558024 -0.001386747 -0.000073701 ------------------------------------------------------------------- Cartesian Forces: Max 0.024675834 RMS 0.006438268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024043437 RMS 0.003287474 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.31D-02 DEPred=-1.16D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 2.4000D+00 1.5798D+00 Trust test= 1.13D+00 RLast= 5.27D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01034 0.01339 0.01452 0.01673 0.02073 Eigenvalues --- 0.02088 0.02105 0.02117 0.02118 0.02129 Eigenvalues --- 0.02901 0.03972 0.06120 0.07240 0.07742 Eigenvalues --- 0.08732 0.11351 0.11590 0.13084 0.13472 Eigenvalues --- 0.14300 0.15999 0.16000 0.16002 0.16007 Eigenvalues --- 0.20222 0.21969 0.22004 0.22469 0.23111 Eigenvalues --- 0.24094 0.24312 0.24690 0.31643 0.32710 Eigenvalues --- 0.32898 0.32958 0.33732 0.34869 0.34898 Eigenvalues --- 0.34994 0.35002 0.35826 0.40106 0.41653 Eigenvalues --- 0.42262 0.44593 0.45321 0.45859 0.46220 Eigenvalues --- 0.65867 RFO step: Lambda=-3.53638903D-03 EMin= 1.03374552D-02 Quartic linear search produced a step of 0.52289. Iteration 1 RMS(Cart)= 0.06423363 RMS(Int)= 0.00489478 Iteration 2 RMS(Cart)= 0.00444795 RMS(Int)= 0.00250259 Iteration 3 RMS(Cart)= 0.00001930 RMS(Int)= 0.00250255 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00250255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 -0.00111 -0.00008 -0.00285 -0.00274 2.63228 R2 2.64604 0.00043 0.00015 0.00172 0.00219 2.64823 R3 2.05799 0.00000 -0.00001 0.00008 0.00007 2.05806 R4 2.66573 -0.00240 0.00441 -0.00905 -0.00476 2.66097 R5 2.05670 0.00000 0.00036 -0.00025 0.00011 2.05681 R6 2.64662 0.00226 -0.00032 -0.00029 -0.00124 2.64538 R7 2.82244 -0.00374 0.00858 -0.02224 -0.01308 2.80936 R8 2.65658 -0.00069 -0.00148 -0.00029 -0.00197 2.65460 R9 2.84751 0.00048 0.00502 -0.00635 -0.00213 2.84538 R10 2.63334 0.00012 -0.00096 0.00100 0.00015 2.63349 R11 2.06012 -0.00015 -0.00048 -0.00006 -0.00054 2.05958 R12 2.05645 0.00005 -0.00037 0.00039 0.00002 2.05647 R13 2.13264 -0.00178 -0.03671 0.00173 -0.03498 2.09766 R14 3.32230 0.02404 0.04626 0.02850 0.07460 3.39690 R15 2.08217 0.00518 0.00141 0.01415 0.01556 2.09773 R16 2.10750 0.00149 0.01626 -0.00313 0.01313 2.12063 R17 2.63904 0.01273 0.01079 0.01954 0.03124 2.67027 R18 2.09674 -0.00018 -0.01101 -0.00157 -0.01258 2.08416 R19 3.24878 -0.00090 -0.03343 0.00171 -0.03183 3.21694 R20 2.74111 0.01061 -0.00343 0.02226 0.01883 2.75994 A1 2.09479 0.00013 0.00042 0.00020 0.00072 2.09551 A2 2.09376 -0.00003 0.00067 -0.00037 0.00025 2.09401 A3 2.09463 -0.00010 -0.00108 0.00016 -0.00096 2.09367 A4 2.10439 0.00003 0.00112 -0.00124 -0.00049 2.10390 A5 2.08476 0.00045 -0.00026 0.00411 0.00402 2.08878 A6 2.09401 -0.00048 -0.00084 -0.00285 -0.00351 2.09050 A7 2.08171 0.00055 -0.00457 0.00412 -0.00045 2.08126 A8 2.07130 -0.00175 -0.00154 -0.00418 -0.00473 2.06656 A9 2.12911 0.00116 0.00599 0.00045 0.00542 2.13453 A10 2.08981 -0.00052 0.00397 -0.00067 0.00385 2.09366 A11 2.12889 0.00075 -0.00524 -0.00414 -0.01197 2.11692 A12 2.06442 -0.00023 0.00124 0.00488 0.00815 2.07257 A13 2.10702 -0.00046 -0.00052 -0.00330 -0.00436 2.10266 A14 2.08945 0.00009 -0.00051 0.00159 0.00133 2.09078 A15 2.08669 0.00037 0.00102 0.00174 0.00300 2.08970 A16 2.08859 0.00026 -0.00039 0.00084 0.00045 2.08904 A17 2.09740 -0.00025 -0.00057 -0.00079 -0.00137 2.09603 A18 2.09715 -0.00002 0.00095 -0.00001 0.00093 2.09808 A19 1.86585 -0.00037 0.05188 0.00593 0.06005 1.92590 A20 2.07203 -0.00065 -0.03892 -0.00101 -0.04825 2.02378 A21 1.96145 -0.00124 -0.00560 -0.02277 -0.04272 1.91873 A22 1.83018 0.00251 0.04592 0.02243 0.06938 1.89955 A23 1.74447 0.00259 0.01664 0.03507 0.05453 1.79900 A24 1.95134 -0.00175 -0.03380 -0.02567 -0.06836 1.88298 A25 1.95180 -0.00191 -0.01603 0.01257 -0.00323 1.94857 A26 1.99229 0.00065 -0.01398 0.00253 -0.01597 1.97633 A27 1.91639 0.00228 -0.00107 0.01411 0.01331 1.92970 A28 1.75488 0.00144 -0.02420 0.02802 0.00315 1.75803 A29 1.89014 0.00009 0.00574 0.00517 0.01092 1.90106 A30 1.95135 -0.00280 0.05137 -0.06179 -0.00833 1.94302 A31 2.11996 0.00013 -0.00711 -0.00489 -0.01386 2.10609 A32 1.80954 -0.00311 0.01709 -0.00535 0.00958 1.81912 A33 1.94301 -0.00281 -0.06825 -0.01264 -0.08111 1.86190 A34 1.76861 0.00382 0.05986 0.02111 0.08578 1.85438 D1 0.00097 0.00009 0.00112 -0.00314 -0.00214 -0.00117 D2 3.13600 0.00044 0.00307 -0.00007 0.00341 3.13941 D3 -3.13928 -0.00014 -0.00139 -0.00302 -0.00471 3.13920 D4 -0.00425 0.00020 0.00055 0.00006 0.00084 -0.00341 D5 -0.00805 -0.00022 -0.00422 -0.00118 -0.00577 -0.01382 D6 -3.13974 -0.00021 -0.00029 -0.00613 -0.00643 3.13701 D7 3.13220 0.00002 -0.00170 -0.00130 -0.00321 3.12900 D8 0.00052 0.00003 0.00223 -0.00625 -0.00387 -0.00335 D9 0.00771 0.00032 0.00686 0.00677 0.01438 0.02209 D10 -3.08532 0.00098 0.00992 -0.00222 0.00860 -3.07672 D11 -3.12729 -0.00002 0.00490 0.00365 0.00880 -3.11849 D12 0.06287 0.00063 0.00796 -0.00534 0.00302 0.06589 D13 -0.00926 -0.00062 -0.01162 -0.00606 -0.01873 -0.02800 D14 -3.13893 -0.00063 -0.00721 -0.01261 -0.02173 3.12253 D15 3.08209 -0.00138 -0.01499 0.00311 -0.01302 3.06907 D16 -0.04757 -0.00140 -0.01058 -0.00344 -0.01601 -0.06359 D17 1.43163 -0.00006 0.00518 0.01632 0.02052 1.45215 D18 -2.78899 0.00252 0.08302 0.04963 0.12733 -2.66166 D19 -0.46541 -0.00234 -0.03827 -0.01761 -0.05513 -0.52054 D20 -1.66002 0.00063 0.00860 0.00697 0.01474 -1.64528 D21 0.40255 0.00322 0.08644 0.04028 0.12155 0.52410 D22 2.72613 -0.00165 -0.03485 -0.02696 -0.06091 2.66522 D23 0.00226 0.00050 0.00863 0.00180 0.01104 0.01329 D24 3.13601 0.00023 0.00198 0.00614 0.00821 -3.13896 D25 3.13236 0.00052 0.00437 0.00805 0.01382 -3.13701 D26 -0.01707 0.00026 -0.00228 0.01238 0.01100 -0.00608 D27 -2.57634 -0.00181 -0.00468 -0.06566 -0.07033 -2.64667 D28 -0.59870 -0.00084 -0.05757 -0.02035 -0.07838 -0.67708 D29 1.60820 -0.00222 -0.00057 -0.08984 -0.09110 1.51710 D30 0.57702 -0.00182 -0.00034 -0.07208 -0.07327 0.50375 D31 2.55465 -0.00086 -0.05323 -0.02677 -0.08131 2.47335 D32 -1.52163 -0.00223 0.00378 -0.09626 -0.09404 -1.61566 D33 0.00646 -0.00009 -0.00067 0.00184 0.00133 0.00779 D34 3.13815 -0.00009 -0.00460 0.00678 0.00198 3.14013 D35 -3.12730 0.00018 0.00597 -0.00249 0.00415 -3.12315 D36 0.00438 0.00017 0.00203 0.00245 0.00480 0.00919 D37 -0.14827 -0.00203 -0.08474 -0.04602 -0.12653 -0.27480 D38 1.73998 -0.00029 -0.03043 -0.02944 -0.05710 1.68288 D39 1.93284 -0.00095 -0.00368 -0.02156 -0.02470 1.90814 D40 -2.46210 0.00079 0.05062 -0.00498 0.04473 -2.41737 D41 -2.47621 0.00259 0.02732 0.01968 0.04159 -2.43462 D42 -0.58796 0.00433 0.08162 0.03627 0.11102 -0.47695 D43 0.86853 0.00094 0.03963 0.00018 0.03838 0.90691 D44 2.96063 -0.00013 -0.00418 0.03386 0.02904 2.98967 D45 -1.32004 -0.00036 0.01059 0.03047 0.03992 -1.28012 D46 -0.48707 0.00153 0.02686 0.03225 0.06012 -0.42695 D47 -2.50294 0.00423 0.07483 0.04004 0.11290 -2.39004 Item Value Threshold Converged? Maximum Force 0.024043 0.000450 NO RMS Force 0.003287 0.000300 NO Maximum Displacement 0.311903 0.001800 NO RMS Displacement 0.064825 0.001200 NO Predicted change in Energy=-3.803225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876389 -0.928241 0.303460 2 6 0 -1.638750 -1.487840 -0.005387 3 6 0 -0.554183 -0.668064 -0.372120 4 6 0 -0.724858 0.721131 -0.397648 5 6 0 -1.977072 1.279773 -0.092336 6 6 0 -3.050998 0.461285 0.252397 7 1 0 0.682363 -1.617426 -1.841644 8 1 0 -3.709573 -1.571130 0.583799 9 1 0 -1.509568 -2.567681 0.038285 10 6 0 0.720669 -1.319300 -0.773082 11 6 0 0.410225 1.641984 -0.759293 12 1 0 -2.107588 2.361567 -0.115434 13 1 0 -4.018856 0.898689 0.489447 14 1 0 0.302457 2.644836 -0.267374 15 8 0 1.654815 1.224800 -0.236173 16 16 0 2.215797 -0.362144 -0.490826 17 8 0 2.766042 -0.810802 0.785492 18 1 0 0.832317 -2.289586 -0.245502 19 1 0 0.461408 1.783214 -1.851902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392942 0.000000 3 C 2.432435 1.408123 0.000000 4 C 2.800190 2.422523 1.399872 0.000000 5 C 2.416765 2.789571 2.428365 1.404755 0.000000 6 C 1.401385 2.420741 2.810611 2.429199 1.393585 7 H 4.212026 2.962465 2.142390 3.087757 4.304234 8 H 1.089078 2.154619 3.418449 3.889244 3.403875 9 H 2.150878 1.088416 2.165580 3.409118 3.877953 10 C 3.775009 2.486889 1.486650 2.528608 3.807414 11 C 4.305500 3.816080 2.533042 1.505712 2.505038 12 H 3.404316 3.879414 3.414325 2.163936 1.089884 13 H 2.162752 3.406654 3.898842 3.415976 2.156984 14 H 4.816409 4.573394 3.423464 2.184717 2.662759 15 O 5.045652 4.273085 2.912231 2.437745 3.635150 16 S 5.184757 4.044795 2.789349 3.135222 4.520490 17 O 5.664201 4.526153 3.519138 3.991618 5.257206 18 H 3.988623 2.608950 2.137229 3.392986 4.544936 19 H 4.810246 4.303496 3.038082 2.156410 3.048887 6 7 8 9 10 6 C 0.000000 7 H 4.758574 0.000000 8 H 2.162004 5.017371 0.000000 9 H 3.405361 3.040013 2.476029 0.000000 10 C 4.295063 1.110032 4.640214 2.681553 0.000000 11 C 3.794421 3.445184 5.394509 4.694998 2.977544 12 H 2.153229 5.157132 4.303648 4.967770 4.688317 13 H 1.088240 5.819475 2.490897 4.302998 5.382988 14 H 4.035309 4.559554 5.881772 5.526951 4.018086 15 O 4.792320 3.406090 6.104608 4.946874 2.762851 16 S 5.382336 2.398304 6.142187 4.361501 1.797560 17 O 5.978323 3.448797 6.523217 4.682498 2.621311 18 H 4.784906 1.738377 4.672545 2.375352 1.110073 19 H 4.302623 3.407826 5.880591 5.136909 3.294945 11 12 13 14 15 11 C 0.000000 12 H 2.696615 0.000000 13 H 4.661395 2.481701 0.000000 14 H 1.122190 2.431387 4.721817 0.000000 15 O 1.413047 3.932237 5.729173 1.961211 0.000000 16 S 2.710847 5.123590 6.435956 3.571096 1.702334 17 O 3.735290 5.884544 7.003202 4.372552 2.534226 18 H 3.987403 5.503924 5.851421 4.962837 3.609363 19 H 1.102888 3.154291 5.131966 1.810632 2.084857 16 17 18 19 16 S 0.000000 17 O 1.460496 0.000000 18 H 2.385211 2.643680 0.000000 19 H 3.087551 4.358452 4.393836 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 2.904513 -1.023568 -0.220558 2 6 0 1.629738 -1.502783 0.071999 3 6 0 0.559258 -0.610931 0.275678 4 6 0 0.783379 0.765578 0.154695 5 6 0 2.072450 1.243769 -0.133342 6 6 0 3.131091 0.356081 -0.316011 7 1 0 -0.797250 -1.343496 1.763317 8 1 0 3.726272 -1.721572 -0.374165 9 1 0 1.460384 -2.575621 0.142627 10 6 0 -0.761630 -1.169291 0.667618 11 6 0 -0.333170 1.758857 0.338772 12 1 0 2.244404 2.316134 -0.224511 13 1 0 4.127723 0.731139 -0.540336 14 1 0 -0.157192 2.694298 -0.255613 15 8 0 -1.560969 1.325467 -0.210212 16 16 0 -2.198553 -0.202242 0.186691 17 8 0 -2.691312 -0.776491 -1.062499 18 1 0 -0.881072 -2.189659 0.247092 19 1 0 -0.441946 2.026564 1.403132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1680282 0.7156466 0.5820624 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9726329258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.013100 0.003338 0.000518 Ang= 1.55 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) = -0.700314726107E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9980 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 -0.000493589 0.000423079 0.000089916 2 6 -0.000930678 -0.000412522 0.000614740 3 6 -0.000569516 -0.002669587 -0.001188109 4 6 0.000227102 0.003857736 -0.000854727 5 6 0.000187816 0.000223502 0.001241923 6 6 0.000123030 -0.000457683 0.000117311 7 1 -0.000314117 0.002518807 -0.000847682 8 1 -0.000086568 0.000060136 0.000092693 9 1 -0.000053378 -0.000278891 -0.000038092 10 6 -0.009649234 -0.004929230 -0.003858205 11 6 -0.007903377 0.002747549 0.005785098 12 1 -0.000002987 -0.000154337 -0.000081925 13 1 -0.000040745 -0.000051539 -0.000083911 14 1 -0.000769286 -0.002040924 -0.002570625 15 8 0.004007933 -0.000411601 -0.002050018 16 16 0.011524813 0.004465091 0.001572731 17 8 0.000271181 0.000047811 0.001516945 18 1 0.000967968 -0.002172648 0.002290392 19 1 0.003503632 -0.000764749 -0.001748455 ------------------------------------------------------------------- Cartesian Forces: Max 0.011524813 RMS 0.002924620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011824017 RMS 0.001574661 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.32D-03 DEPred=-3.80D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 2.6568D+00 1.2814D+00 Trust test= 1.14D+00 RLast= 4.27D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01030 0.01315 0.01465 0.01680 0.02073 Eigenvalues --- 0.02088 0.02104 0.02117 0.02118 0.02129 Eigenvalues --- 0.02779 0.04407 0.06346 0.07179 0.07685 Eigenvalues --- 0.08830 0.11359 0.11498 0.12454 0.13413 Eigenvalues --- 0.14005 0.15999 0.16000 0.16002 0.16012 Eigenvalues --- 0.20053 0.21294 0.21999 0.22386 0.23081 Eigenvalues --- 0.23864 0.24383 0.24736 0.31447 0.32391 Eigenvalues --- 0.32887 0.33324 0.33749 0.34870 0.34898 Eigenvalues --- 0.34993 0.35005 0.35195 0.40010 0.41705 Eigenvalues --- 0.42718 0.44531 0.45390 0.45856 0.46288 Eigenvalues --- 0.60381 RFO step: Lambda=-1.02277136D-03 EMin= 1.03018353D-02 Quartic linear search produced a step of 0.26101. Iteration 1 RMS(Cart)= 0.03299707 RMS(Int)= 0.00084452 Iteration 2 RMS(Cart)= 0.00078054 RMS(Int)= 0.00044994 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00044994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 0.00048 -0.00071 0.00194 0.00127 2.63355 R2 2.64823 -0.00023 0.00057 -0.00096 -0.00032 2.64792 R3 2.05806 0.00005 0.00002 0.00019 0.00021 2.05827 R4 2.66097 0.00148 -0.00124 0.00556 0.00429 2.66526 R5 2.05681 0.00027 0.00003 0.00097 0.00100 2.05781 R6 2.64538 0.00266 -0.00032 0.00568 0.00524 2.65061 R7 2.80936 0.00138 -0.00341 0.00828 0.00500 2.81436 R8 2.65460 0.00012 -0.00052 0.00046 -0.00011 2.65450 R9 2.84538 -0.00068 -0.00056 -0.00611 -0.00683 2.83855 R10 2.63349 0.00029 0.00004 0.00049 0.00055 2.63404 R11 2.05958 -0.00015 -0.00014 -0.00045 -0.00060 2.05899 R12 2.05647 0.00000 0.00001 -0.00003 -0.00003 2.05645 R13 2.09766 0.00015 -0.00913 0.00902 -0.00011 2.09754 R14 3.39690 0.01182 0.01947 0.01770 0.03717 3.43407 R15 2.09773 0.00308 0.00406 0.00941 0.01347 2.11120 R16 2.12063 -0.00288 0.00343 -0.01240 -0.00898 2.11166 R17 2.67027 0.00440 0.00815 0.00942 0.01769 2.68797 R18 2.08416 0.00180 -0.00328 0.00817 0.00489 2.08905 R19 3.21694 0.00061 -0.00831 0.00395 -0.00438 3.21257 R20 2.75994 0.00141 0.00491 -0.00399 0.00093 2.76087 A1 2.09551 0.00016 0.00019 0.00040 0.00061 2.09613 A2 2.09401 0.00003 0.00006 0.00066 0.00071 2.09472 A3 2.09367 -0.00019 -0.00025 -0.00106 -0.00133 2.09234 A4 2.10390 -0.00012 -0.00013 -0.00027 -0.00047 2.10343 A5 2.08878 -0.00001 0.00105 -0.00104 0.00003 2.08882 A6 2.09050 0.00013 -0.00092 0.00131 0.00042 2.09093 A7 2.08126 -0.00039 -0.00012 -0.00192 -0.00208 2.07918 A8 2.06656 0.00130 -0.00124 0.00810 0.00707 2.07364 A9 2.13453 -0.00091 0.00141 -0.00534 -0.00435 2.13019 A10 2.09366 -0.00037 0.00100 0.00023 0.00139 2.09505 A11 2.11692 0.00001 -0.00313 -0.00442 -0.00820 2.10872 A12 2.07257 0.00035 0.00213 0.00424 0.00684 2.07942 A13 2.10266 0.00019 -0.00114 0.00026 -0.00101 2.10165 A14 2.09078 -0.00010 0.00035 0.00009 0.00050 2.09128 A15 2.08970 -0.00010 0.00078 -0.00029 0.00055 2.09024 A16 2.08904 0.00052 0.00012 0.00147 0.00158 2.09062 A17 2.09603 -0.00031 -0.00036 -0.00099 -0.00135 2.09468 A18 2.09808 -0.00021 0.00024 -0.00047 -0.00022 2.09786 A19 1.92590 -0.00082 0.01567 -0.00703 0.00894 1.93484 A20 2.02378 0.00129 -0.01259 0.00629 -0.00788 2.01590 A21 1.91873 -0.00010 -0.01115 0.00085 -0.01267 1.90606 A22 1.89955 -0.00085 0.01811 -0.00610 0.01211 1.91167 A23 1.79900 0.00140 0.01423 0.01273 0.02768 1.82668 A24 1.88298 -0.00090 -0.01784 -0.00595 -0.02542 1.85756 A25 1.94857 -0.00066 -0.00084 0.00706 0.00643 1.95501 A26 1.97633 0.00218 -0.00417 0.00564 0.00055 1.97688 A27 1.92970 0.00149 0.00347 0.00773 0.01115 1.94085 A28 1.75803 0.00052 0.00082 0.01038 0.01128 1.76931 A29 1.90106 -0.00014 0.00285 -0.00097 0.00177 1.90283 A30 1.94302 -0.00363 -0.00217 -0.03025 -0.03197 1.91105 A31 2.10609 0.00085 -0.00362 -0.00002 -0.00409 2.10200 A32 1.81912 -0.00271 0.00250 -0.00775 -0.00585 1.81327 A33 1.86190 0.00110 -0.02117 0.00620 -0.01488 1.84702 A34 1.85438 0.00049 0.02239 0.00380 0.02668 1.88107 D1 -0.00117 0.00003 -0.00056 -0.00214 -0.00272 -0.00389 D2 3.13941 0.00007 0.00089 -0.00775 -0.00681 3.13260 D3 3.13920 0.00000 -0.00123 0.00279 0.00152 3.14072 D4 -0.00341 0.00005 0.00022 -0.00283 -0.00257 -0.00598 D5 -0.01382 -0.00005 -0.00151 0.00194 0.00038 -0.01344 D6 3.13701 -0.00007 -0.00168 0.00071 -0.00097 3.13605 D7 3.12900 -0.00003 -0.00084 -0.00298 -0.00385 3.12515 D8 -0.00335 -0.00005 -0.00101 -0.00422 -0.00520 -0.00855 D9 0.02209 0.00003 0.00375 -0.00290 0.00097 0.02306 D10 -3.07672 0.00005 0.00224 -0.02409 -0.02172 -3.09844 D11 -3.11849 -0.00002 0.00230 0.00272 0.00507 -3.11342 D12 0.06589 0.00001 0.00079 -0.01846 -0.01763 0.04826 D13 -0.02800 -0.00007 -0.00489 0.00804 0.00299 -0.02501 D14 3.12253 -0.00014 -0.00567 0.00268 -0.00325 3.11928 D15 3.06907 -0.00004 -0.00340 0.03043 0.02675 3.09582 D16 -0.06359 -0.00011 -0.00418 0.02507 0.02051 -0.04308 D17 1.45215 0.00077 0.00536 0.02923 0.03436 1.48651 D18 -2.66166 -0.00007 0.03323 0.01993 0.05223 -2.60943 D19 -0.52054 -0.00040 -0.01439 0.01734 0.00327 -0.51726 D20 -1.64528 0.00078 0.00385 0.00726 0.01090 -1.63438 D21 0.52410 -0.00006 0.03173 -0.00204 0.02876 0.55286 D22 2.66522 -0.00039 -0.01590 -0.00463 -0.02019 2.64503 D23 0.01329 0.00006 0.00288 -0.00826 -0.00530 0.00799 D24 -3.13896 0.00006 0.00214 -0.00201 0.00013 -3.13883 D25 -3.13701 0.00013 0.00361 -0.00308 0.00076 -3.13625 D26 -0.00608 0.00013 0.00287 0.00317 0.00619 0.00011 D27 -2.64667 -0.00128 -0.01836 -0.04652 -0.06482 -2.71149 D28 -0.67708 0.00028 -0.02046 -0.02564 -0.04621 -0.72328 D29 1.51710 -0.00169 -0.02378 -0.05546 -0.07948 1.43762 D30 0.50375 -0.00136 -0.01912 -0.05180 -0.07097 0.43277 D31 2.47335 0.00021 -0.02122 -0.03092 -0.05236 2.42098 D32 -1.61566 -0.00176 -0.02454 -0.06074 -0.08564 -1.70130 D33 0.00779 0.00000 0.00035 0.00324 0.00362 0.01141 D34 3.14013 0.00002 0.00052 0.00447 0.00496 -3.13809 D35 -3.12315 0.00000 0.00108 -0.00300 -0.00181 -3.12496 D36 0.00919 0.00003 0.00125 -0.00177 -0.00046 0.00872 D37 -0.27480 -0.00012 -0.03302 -0.01646 -0.04876 -0.32355 D38 1.68288 -0.00030 -0.01490 -0.01307 -0.02737 1.65552 D39 1.90814 -0.00096 -0.00645 -0.02623 -0.03256 1.87558 D40 -2.41737 -0.00114 0.01167 -0.02285 -0.01117 -2.42854 D41 -2.43462 -0.00018 0.01085 -0.01730 -0.00743 -2.44205 D42 -0.47695 -0.00036 0.02898 -0.01392 0.01396 -0.46299 D43 0.90691 0.00005 0.01002 0.00416 0.01388 0.92079 D44 2.98967 0.00059 0.00758 0.02130 0.02861 3.01828 D45 -1.28012 -0.00073 0.01042 0.01367 0.02379 -1.25633 D46 -0.42695 0.00099 0.01569 0.01848 0.03410 -0.39285 D47 -2.39004 0.00071 0.02947 0.01334 0.04272 -2.34733 Item Value Threshold Converged? Maximum Force 0.011824 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.131181 0.001800 NO RMS Displacement 0.033003 0.001200 NO Predicted change in Energy=-7.275892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873378 -0.929711 0.311826 2 6 0 -1.641442 -1.489946 -0.020793 3 6 0 -0.559555 -0.667954 -0.399031 4 6 0 -0.730799 0.724159 -0.409391 5 6 0 -1.975982 1.281938 -0.075353 6 6 0 -3.045454 0.460469 0.277219 7 1 0 0.706933 -1.587051 -1.875002 8 1 0 -3.703632 -1.572218 0.601992 9 1 0 -1.512843 -2.570625 0.016542 10 6 0 0.723158 -1.309456 -0.800426 11 6 0 0.404087 1.636439 -0.778268 12 1 0 -2.105811 2.363681 -0.087057 13 1 0 -4.009488 0.896194 0.532207 14 1 0 0.282576 2.655757 -0.336792 15 8 0 1.650351 1.236340 -0.221494 16 16 0 2.223754 -0.348543 -0.443788 17 8 0 2.709394 -0.832273 0.846423 18 1 0 0.833667 -2.280518 -0.259167 19 1 0 0.502722 1.728382 -1.875489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393615 0.000000 3 C 2.434668 1.410395 0.000000 4 C 2.801086 2.425394 1.402644 0.000000 5 C 2.417978 2.792532 2.431689 1.404699 0.000000 6 C 1.401217 2.421606 2.812534 2.428702 1.393875 7 H 4.246520 2.993724 2.151098 3.091404 4.320633 8 H 1.089190 2.155750 3.421251 3.890242 3.404376 9 H 2.151940 1.088944 2.168321 3.413006 3.881389 10 C 3.783699 2.496345 1.489294 2.530314 3.811353 11 C 4.302930 3.812118 2.526392 1.502096 2.506888 12 H 3.405098 3.882070 3.417461 2.163929 1.089568 13 H 2.161768 3.406921 3.900743 3.415553 2.157098 14 H 4.820407 4.581326 3.429302 2.182491 2.656466 15 O 5.043840 4.278880 2.922591 2.442849 3.629563 16 S 5.185504 4.052340 2.801934 3.143446 4.520176 17 O 5.609155 4.484905 3.502026 3.979256 5.222289 18 H 3.986589 2.609213 2.135649 3.390900 4.540816 19 H 4.821602 4.288936 3.008452 2.163211 3.095767 6 7 8 9 10 6 C 0.000000 7 H 4.785896 0.000000 8 H 2.161132 5.058538 0.000000 9 H 3.406520 3.077785 2.477726 0.000000 10 C 4.300743 1.109971 4.651053 2.694009 0.000000 11 C 3.794244 3.418396 5.392027 4.691027 2.963207 12 H 2.153564 5.168806 4.303385 4.970887 4.690831 13 H 1.088226 5.848571 2.488267 4.303251 5.388760 14 H 4.033866 4.532945 5.886165 5.537457 4.016464 15 O 4.785527 3.405241 6.101742 4.955344 2.770546 16 S 5.379489 2.425494 6.142063 4.371694 1.817232 17 O 5.925660 3.462036 6.460199 4.640889 2.623918 18 H 4.779990 1.762918 4.672298 2.380397 1.117199 19 H 4.339505 3.321717 5.892816 5.111139 3.229987 11 12 13 14 15 11 C 0.000000 12 H 2.703006 0.000000 13 H 4.663148 2.482134 0.000000 14 H 1.117441 2.419104 4.719431 0.000000 15 O 1.422410 3.923993 5.719924 1.974550 0.000000 16 S 2.713525 5.121381 6.430803 3.578468 1.700017 17 O 3.748146 5.854204 6.944760 4.410872 2.557572 18 H 3.974489 5.498976 5.845846 4.967548 3.610635 19 H 1.105476 3.225916 5.181657 1.809993 2.072404 16 17 18 19 16 S 0.000000 17 O 1.460988 0.000000 18 H 2.387248 2.614975 0.000000 19 H 3.053741 4.339950 4.335125 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 2.897112 -1.025020 -0.225673 2 6 0 1.628386 -1.501847 0.098570 3 6 0 0.560228 -0.606414 0.314095 4 6 0 0.784221 0.770762 0.170487 5 6 0 2.066147 1.244560 -0.154107 6 6 0 3.120558 0.353113 -0.344968 7 1 0 -0.818299 -1.301443 1.812034 8 1 0 3.716375 -1.723785 -0.389594 9 1 0 1.460404 -2.574574 0.181264 10 6 0 -0.765997 -1.154035 0.713138 11 6 0 -0.332836 1.756360 0.363033 12 1 0 2.236776 2.315236 -0.262264 13 1 0 4.112993 0.724222 -0.593132 14 1 0 -0.148543 2.711135 -0.187524 15 8 0 -1.561855 1.332480 -0.214105 16 16 0 -2.207070 -0.195317 0.159514 17 8 0 -2.640917 -0.814200 -1.090784 18 1 0 -0.884603 -2.178858 0.284412 19 1 0 -0.486713 1.982019 1.434236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1393228 0.7177125 0.5849864 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8347730396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003121 0.001399 -0.000687 Ang= 0.40 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) = -0.709769733348E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 0.000369932 0.000249307 -0.000024871 2 6 0.000906444 0.000898401 -0.000086946 3 6 -0.000398240 -0.002344567 -0.000449836 4 6 0.000299424 0.000797679 -0.000438366 5 6 0.000339868 -0.000408378 0.000451824 6 6 0.000131733 -0.000288902 -0.000063011 7 1 0.000229780 0.002791369 0.001424145 8 1 0.000015003 -0.000037084 -0.000063071 9 1 -0.000005664 0.000153031 -0.000272667 10 6 -0.006987360 -0.003769590 0.000187547 11 6 -0.001861285 0.001032430 0.003129524 12 1 0.000041027 -0.000029590 0.000084138 13 1 -0.000017058 0.000048961 0.000042407 14 1 0.000016683 -0.001339547 -0.001383821 15 8 0.000337696 0.000145657 -0.001860732 16 16 0.005192807 0.001236287 0.000889692 17 8 -0.000363353 0.001137286 0.000651384 18 1 0.000459293 0.000067187 -0.001342609 19 1 0.001293269 -0.000339936 -0.000874730 ------------------------------------------------------------------- Cartesian Forces: Max 0.006987360 RMS 0.001564963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005152513 RMS 0.000786561 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 Update second derivatives using D2CorX and points 8 9 DE= -9.46D-04 DEPred=-7.28D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.6568D+00 6.7636D-01 Trust test= 1.30D+00 RLast= 2.25D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00811 0.01261 0.01479 0.01677 0.02074 Eigenvalues --- 0.02090 0.02108 0.02117 0.02118 0.02129 Eigenvalues --- 0.02476 0.04773 0.06321 0.07077 0.07566 Eigenvalues --- 0.08800 0.11143 0.11452 0.12415 0.13389 Eigenvalues --- 0.13899 0.16000 0.16000 0.16003 0.16017 Eigenvalues --- 0.19941 0.21247 0.21998 0.22435 0.22962 Eigenvalues --- 0.24085 0.24430 0.24813 0.31137 0.32024 Eigenvalues --- 0.33071 0.33334 0.33748 0.34870 0.34899 Eigenvalues --- 0.34994 0.35008 0.37237 0.40441 0.42197 Eigenvalues --- 0.42434 0.44477 0.45837 0.45950 0.47076 Eigenvalues --- 0.55095 RFO step: Lambda=-4.91891787D-04 EMin= 8.10600166D-03 Quartic linear search produced a step of 0.53589. Iteration 1 RMS(Cart)= 0.03604892 RMS(Int)= 0.00067561 Iteration 2 RMS(Cart)= 0.00075425 RMS(Int)= 0.00016441 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00016441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63355 -0.00042 0.00068 -0.00160 -0.00087 2.63268 R2 2.64792 -0.00034 -0.00017 -0.00073 -0.00084 2.64708 R3 2.05827 -0.00001 0.00011 -0.00007 0.00005 2.05832 R4 2.66526 -0.00164 0.00230 -0.00656 -0.00428 2.66098 R5 2.05781 -0.00016 0.00053 -0.00085 -0.00031 2.05749 R6 2.65061 0.00023 0.00281 -0.00162 0.00107 2.65169 R7 2.81436 -0.00200 0.00268 -0.00945 -0.00674 2.80762 R8 2.65450 -0.00045 -0.00006 -0.00177 -0.00187 2.65263 R9 2.83855 -0.00023 -0.00366 -0.00213 -0.00589 2.83266 R10 2.63404 -0.00015 0.00029 -0.00044 -0.00013 2.63392 R11 2.05899 -0.00004 -0.00032 -0.00011 -0.00042 2.05856 R12 2.05645 0.00004 -0.00001 0.00019 0.00018 2.05663 R13 2.09754 -0.00208 -0.00006 -0.00987 -0.00993 2.08761 R14 3.43407 0.00515 0.01992 0.00835 0.02825 3.46232 R15 2.11120 -0.00066 0.00722 -0.00397 0.00325 2.11445 R16 2.11166 -0.00177 -0.00481 -0.00572 -0.01053 2.10113 R17 2.68797 -0.00017 0.00948 -0.00070 0.00890 2.69687 R18 2.08905 0.00096 0.00262 0.00360 0.00622 2.09526 R19 3.21257 -0.00043 -0.00235 -0.00292 -0.00524 3.20733 R20 2.76087 0.00008 0.00050 -0.00107 -0.00057 2.76030 A1 2.09613 0.00001 0.00033 0.00009 0.00044 2.09656 A2 2.09472 -0.00005 0.00038 -0.00060 -0.00023 2.09449 A3 2.09234 0.00004 -0.00071 0.00051 -0.00021 2.09212 A4 2.10343 0.00004 -0.00025 -0.00052 -0.00083 2.10260 A5 2.08882 0.00007 0.00002 0.00133 0.00138 2.09020 A6 2.09093 -0.00011 0.00023 -0.00080 -0.00054 2.09038 A7 2.07918 0.00042 -0.00111 0.00254 0.00139 2.08057 A8 2.07364 0.00016 0.00379 0.00128 0.00529 2.07892 A9 2.13019 -0.00058 -0.00233 -0.00371 -0.00650 2.12369 A10 2.09505 -0.00039 0.00074 -0.00098 -0.00013 2.09492 A11 2.10872 0.00025 -0.00439 -0.00219 -0.00709 2.10163 A12 2.07942 0.00014 0.00367 0.00317 0.00722 2.08664 A13 2.10165 -0.00001 -0.00054 -0.00051 -0.00116 2.10048 A14 2.09128 -0.00001 0.00027 0.00004 0.00035 2.09163 A15 2.09024 0.00002 0.00029 0.00048 0.00082 2.09107 A16 2.09062 -0.00006 0.00085 -0.00035 0.00049 2.09111 A17 2.09468 0.00006 -0.00072 0.00049 -0.00023 2.09445 A18 2.09786 0.00000 -0.00012 -0.00013 -0.00025 2.09761 A19 1.93484 -0.00023 0.00479 -0.00085 0.00407 1.93891 A20 2.01590 0.00080 -0.00422 0.00097 -0.00373 2.01217 A21 1.90606 0.00029 -0.00679 0.00355 -0.00351 1.90255 A22 1.91167 -0.00128 0.00649 -0.01341 -0.00693 1.90474 A23 1.82668 0.00045 0.01483 0.00625 0.02111 1.84779 A24 1.85756 -0.00004 -0.01362 0.00452 -0.00908 1.84848 A25 1.95501 0.00011 0.00345 0.00522 0.00879 1.96380 A26 1.97688 0.00103 0.00030 0.00023 -0.00006 1.97682 A27 1.94085 0.00026 0.00598 -0.00037 0.00545 1.94630 A28 1.76931 -0.00013 0.00604 0.00497 0.01103 1.78034 A29 1.90283 -0.00012 0.00095 -0.00162 -0.00074 1.90209 A30 1.91105 -0.00124 -0.01713 -0.00833 -0.02522 1.88583 A31 2.10200 0.00019 -0.00219 -0.00342 -0.00590 2.09611 A32 1.81327 -0.00122 -0.00313 -0.00160 -0.00527 1.80800 A33 1.84702 0.00104 -0.00798 0.00345 -0.00447 1.84255 A34 1.88107 -0.00027 0.01430 0.00306 0.01755 1.89862 D1 -0.00389 0.00004 -0.00146 -0.00091 -0.00240 -0.00629 D2 3.13260 0.00009 -0.00365 0.00160 -0.00204 3.13056 D3 3.14072 0.00000 0.00081 -0.00092 -0.00013 3.14058 D4 -0.00598 0.00005 -0.00138 0.00159 0.00022 -0.00576 D5 -0.01344 0.00007 0.00020 0.00592 0.00609 -0.00735 D6 3.13605 0.00001 -0.00052 0.00371 0.00320 3.13924 D7 3.12515 0.00011 -0.00206 0.00592 0.00383 3.12898 D8 -0.00855 0.00005 -0.00279 0.00371 0.00093 -0.00762 D9 0.02306 -0.00015 0.00052 -0.00845 -0.00785 0.01521 D10 -3.09844 -0.00005 -0.01164 -0.01489 -0.02653 -3.12497 D11 -3.11342 -0.00020 0.00272 -0.01098 -0.00821 -3.12163 D12 0.04826 -0.00011 -0.00945 -0.01741 -0.02689 0.02137 D13 -0.02501 0.00016 0.00160 0.01288 0.01439 -0.01062 D14 3.11928 0.00029 -0.00174 0.01613 0.01425 3.13353 D15 3.09582 0.00007 0.01433 0.01959 0.03372 3.12953 D16 -0.04308 0.00020 0.01099 0.02284 0.03358 -0.00950 D17 1.48651 0.00083 0.01841 0.02670 0.04505 1.53156 D18 -2.60943 -0.00048 0.02799 0.00839 0.03604 -2.57339 D19 -0.51726 0.00024 0.00175 0.01757 0.01923 -0.49804 D20 -1.63438 0.00091 0.00584 0.02000 0.02579 -1.60859 D21 0.55286 -0.00040 0.01541 0.00169 0.01678 0.56964 D22 2.64503 0.00032 -0.01082 0.01087 -0.00003 2.64500 D23 0.00799 -0.00006 -0.00284 -0.00807 -0.01087 -0.00287 D24 -3.13883 -0.00005 0.00007 -0.00697 -0.00689 3.13747 D25 -3.13625 -0.00019 0.00041 -0.01128 -0.01075 3.13619 D26 0.00011 -0.00019 0.00332 -0.01017 -0.00677 -0.00666 D27 -2.71149 -0.00072 -0.03474 -0.03713 -0.07185 -2.78334 D28 -0.72328 -0.00016 -0.02476 -0.02734 -0.05213 -0.77542 D29 1.43762 -0.00083 -0.04259 -0.03849 -0.08126 1.35635 D30 0.43277 -0.00059 -0.03803 -0.03391 -0.07197 0.36080 D31 2.42098 -0.00003 -0.02806 -0.02412 -0.05226 2.36872 D32 -1.70130 -0.00069 -0.04589 -0.03527 -0.08139 -1.78270 D33 0.01141 -0.00006 0.00194 -0.00145 0.00051 0.01192 D34 -3.13809 0.00000 0.00266 0.00077 0.00342 -3.13468 D35 -3.12496 -0.00007 -0.00097 -0.00256 -0.00346 -3.12842 D36 0.00872 -0.00001 -0.00025 -0.00034 -0.00056 0.00817 D37 -0.32355 -0.00013 -0.02613 -0.02096 -0.04700 -0.37055 D38 1.65552 -0.00052 -0.01467 -0.01686 -0.03146 1.62406 D39 1.87558 -0.00090 -0.01745 -0.03272 -0.05023 1.82535 D40 -2.42854 -0.00129 -0.00599 -0.02862 -0.03468 -2.46322 D41 -2.44205 -0.00099 -0.00398 -0.02945 -0.03360 -2.47566 D42 -0.46299 -0.00138 0.00748 -0.02536 -0.01805 -0.48104 D43 0.92079 -0.00030 0.00744 0.00111 0.00831 0.92910 D44 3.01828 0.00024 0.01533 0.01049 0.02566 3.04394 D45 -1.25633 -0.00044 0.01275 0.00784 0.02029 -1.23604 D46 -0.39285 0.00049 0.01827 0.01959 0.03764 -0.35522 D47 -2.34733 -0.00003 0.02289 0.01521 0.03809 -2.30923 Item Value Threshold Converged? Maximum Force 0.005153 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.158968 0.001800 NO RMS Displacement 0.036086 0.001200 NO Predicted change in Energy=-3.697363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869487 -0.931883 0.314610 2 6 0 -1.644322 -1.491899 -0.040671 3 6 0 -0.565837 -0.669116 -0.418464 4 6 0 -0.733556 0.724034 -0.415366 5 6 0 -1.968988 1.282057 -0.051059 6 6 0 -3.035700 0.458965 0.305796 7 1 0 0.732468 -1.539067 -1.890417 8 1 0 -3.698937 -1.575502 0.604702 9 1 0 -1.518597 -2.573230 -0.021806 10 6 0 0.720789 -1.299211 -0.812119 11 6 0 0.399576 1.625651 -0.802709 12 1 0 -2.094649 2.364117 -0.046005 13 1 0 -3.994297 0.894253 0.581579 14 1 0 0.268983 2.661718 -0.420914 15 8 0 1.645362 1.248459 -0.217546 16 16 0 2.223325 -0.337503 -0.394520 17 8 0 2.653496 -0.829813 0.911690 18 1 0 0.825215 -2.277849 -0.279818 19 1 0 0.533412 1.660884 -1.902803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393152 0.000000 3 C 2.431717 1.408130 0.000000 4 C 2.799487 2.424923 1.403212 0.000000 5 C 2.417880 2.792911 2.431233 1.403710 0.000000 6 C 1.400773 2.421125 2.810222 2.426975 1.393808 7 H 4.266719 3.012127 2.146871 3.073536 4.317388 8 H 1.089214 2.155212 3.418293 3.888688 3.404173 9 H 2.152232 1.088779 2.165812 3.412203 3.881617 10 C 3.780811 2.495198 1.485729 2.523103 3.804873 11 C 4.298390 3.804910 2.519051 1.498978 2.508611 12 H 3.405001 3.882227 3.417089 2.163071 1.089344 13 H 2.161306 3.406362 3.898532 3.413987 2.156966 14 H 4.827521 4.588884 3.433858 2.181682 2.654953 15 O 5.041918 4.285191 2.933745 2.444055 3.618339 16 S 5.176185 4.051732 2.808908 3.141726 4.507375 17 O 5.556102 4.451583 3.487010 3.955710 5.172451 18 H 3.976908 2.602599 2.131261 3.385180 4.531318 19 H 4.818619 4.260294 2.973300 2.166879 3.135997 6 7 8 9 10 6 C 0.000000 7 H 4.797351 0.000000 8 H 2.160622 5.085695 0.000000 9 H 3.406338 3.102980 2.478278 0.000000 10 C 4.295594 1.104714 4.649484 2.694915 0.000000 11 C 3.793555 3.362940 5.387578 4.681858 2.942462 12 H 2.153821 5.160358 4.303227 4.970897 4.683331 13 H 1.088320 5.862945 2.487461 4.303093 5.383839 14 H 4.037469 4.474467 5.894940 5.546117 4.005761 15 O 4.775932 3.376710 6.100195 4.965305 2.774702 16 S 5.364900 2.429839 6.132232 4.374856 1.832180 17 O 5.864727 3.470619 6.403413 4.617064 2.631959 18 H 4.768623 1.774381 4.663006 2.376399 1.118920 19 H 4.365900 3.206160 5.888511 5.067210 3.160200 11 12 13 14 15 11 C 0.000000 12 H 2.709076 0.000000 13 H 4.664474 2.482544 0.000000 14 H 1.111871 2.411614 4.722763 0.000000 15 O 1.427120 3.906636 5.706997 1.983199 0.000000 16 S 2.710471 5.105401 6.413176 3.579871 1.697244 17 O 3.748150 5.802004 6.875648 4.433117 2.571133 18 H 3.961300 5.488910 5.833690 4.972789 3.620962 19 H 1.108765 3.293774 5.221115 1.807647 2.060733 16 17 18 19 16 S 0.000000 17 O 1.460685 0.000000 18 H 2.394329 2.618991 0.000000 19 H 3.020642 4.315056 4.269994 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 2.890422 -1.018640 -0.225731 2 6 0 1.630686 -1.495934 0.129415 3 6 0 0.563729 -0.602898 0.346026 4 6 0 0.779130 0.773943 0.181968 5 6 0 2.049492 1.247857 -0.181333 6 6 0 3.103652 0.357433 -0.377782 7 1 0 -0.834861 -1.247584 1.841813 8 1 0 3.710612 -1.716144 -0.390544 9 1 0 1.468995 -2.567360 0.235910 10 6 0 -0.761660 -1.143243 0.744477 11 6 0 -0.340141 1.747887 0.395517 12 1 0 2.212327 2.317052 -0.311627 13 1 0 4.089091 0.728292 -0.653128 14 1 0 -0.155337 2.724764 -0.102293 15 8 0 -1.567689 1.336301 -0.204812 16 16 0 -2.207806 -0.198825 0.133234 17 8 0 -2.589524 -0.836543 -1.124228 18 1 0 -0.873181 -2.176851 0.330714 19 1 0 -0.526912 1.922532 1.474394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1177461 0.7216509 0.5898491 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0242022734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001521 0.001170 -0.001864 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) = -0.714861573400E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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 -0.000471687 0.000244066 0.000255950 2 6 0.000351788 -0.000279199 0.000030204 3 6 0.000125422 -0.000500816 0.000758691 4 6 -0.000066684 0.000443191 -0.000127204 5 6 0.000185104 0.000042897 -0.000138501 6 6 -0.000460759 -0.000208588 -0.000047054 7 1 0.000349319 0.001461602 -0.000066405 8 1 -0.000049960 -0.000065577 -0.000069584 9 1 -0.000111667 -0.000049849 -0.000119867 10 6 -0.001860850 -0.002809421 0.002299008 11 6 0.001862032 -0.000177580 -0.000136083 12 1 0.000007893 0.000115839 0.000161068 13 1 0.000029258 0.000057945 0.000142372 14 1 0.000275855 0.000049592 -0.000033113 15 8 -0.001067607 0.000406371 -0.001155439 16 16 0.001523990 -0.001163196 0.000996632 17 8 -0.000727981 0.001573738 0.000190837 18 1 0.000703858 0.000711271 -0.002837449 19 1 -0.000597323 0.000147716 -0.000104064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837449 RMS 0.000881804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001906259 RMS 0.000490336 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 8 9 10 DE= -5.09D-04 DEPred=-3.70D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.6568D+00 6.9732D-01 Trust test= 1.38D+00 RLast= 2.32D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00557 0.01227 0.01498 0.01674 0.02056 Eigenvalues --- 0.02089 0.02109 0.02118 0.02118 0.02129 Eigenvalues --- 0.02201 0.04541 0.06305 0.07074 0.07914 Eigenvalues --- 0.08766 0.11052 0.11580 0.12845 0.13340 Eigenvalues --- 0.14701 0.16000 0.16002 0.16004 0.16021 Eigenvalues --- 0.19939 0.21990 0.22309 0.22372 0.22952 Eigenvalues --- 0.24021 0.24480 0.24839 0.31628 0.32437 Eigenvalues --- 0.33015 0.33630 0.34854 0.34895 0.34986 Eigenvalues --- 0.34994 0.35309 0.37657 0.40484 0.42011 Eigenvalues --- 0.42422 0.44420 0.45841 0.45933 0.47383 Eigenvalues --- 0.55872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-8.29279085D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59773 -0.59773 Iteration 1 RMS(Cart)= 0.03789512 RMS(Int)= 0.00068451 Iteration 2 RMS(Cart)= 0.00081433 RMS(Int)= 0.00019708 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 0.00062 -0.00052 0.00247 0.00200 2.63468 R2 2.64708 0.00006 -0.00050 0.00032 -0.00009 2.64699 R3 2.05832 0.00006 0.00003 0.00029 0.00032 2.05864 R4 2.66098 0.00031 -0.00256 0.00263 0.00003 2.66101 R5 2.05749 0.00003 -0.00019 0.00048 0.00029 2.05779 R6 2.65169 0.00085 0.00064 0.00403 0.00453 2.65622 R7 2.80762 0.00040 -0.00403 0.00387 -0.00013 2.80749 R8 2.65263 0.00021 -0.00112 0.00078 -0.00039 2.65224 R9 2.83266 0.00058 -0.00352 0.00081 -0.00280 2.82986 R10 2.63392 0.00046 -0.00008 0.00171 0.00167 2.63558 R11 2.05856 0.00011 -0.00025 0.00036 0.00010 2.05867 R12 2.05663 0.00003 0.00011 0.00012 0.00023 2.05685 R13 2.08761 -0.00025 -0.00594 0.00410 -0.00184 2.08577 R14 3.46232 0.00112 0.01688 0.00862 0.02544 3.48776 R15 2.11445 -0.00191 0.00194 -0.00405 -0.00210 2.11235 R16 2.10113 0.00000 -0.00629 -0.00151 -0.00780 2.09333 R17 2.69687 -0.00137 0.00532 0.00107 0.00654 2.70341 R18 2.09526 0.00004 0.00372 0.00190 0.00562 2.10088 R19 3.20733 -0.00021 -0.00313 0.00063 -0.00246 3.20486 R20 2.76030 -0.00057 -0.00034 -0.00141 -0.00175 2.75854 A1 2.09656 0.00002 0.00026 0.00023 0.00050 2.09707 A2 2.09449 -0.00004 -0.00014 -0.00015 -0.00030 2.09419 A3 2.09212 0.00003 -0.00013 -0.00008 -0.00021 2.09191 A4 2.10260 0.00002 -0.00050 -0.00021 -0.00082 2.10178 A5 2.09020 -0.00009 0.00082 -0.00075 0.00014 2.09033 A6 2.09038 0.00007 -0.00033 0.00095 0.00068 2.09106 A7 2.08057 -0.00004 0.00083 -0.00049 0.00033 2.08091 A8 2.07892 0.00030 0.00316 0.00389 0.00743 2.08636 A9 2.12369 -0.00027 -0.00389 -0.00340 -0.00784 2.11585 A10 2.09492 -0.00016 -0.00008 -0.00029 -0.00028 2.09464 A11 2.10163 0.00016 -0.00424 -0.00194 -0.00677 2.09486 A12 2.08664 0.00000 0.00432 0.00223 0.00705 2.09368 A13 2.10048 0.00016 -0.00070 0.00044 -0.00041 2.10008 A14 2.09163 -0.00005 0.00021 0.00002 0.00030 2.09193 A15 2.09107 -0.00011 0.00049 -0.00045 0.00011 2.09118 A16 2.09111 0.00001 0.00029 0.00041 0.00070 2.09180 A17 2.09445 0.00004 -0.00014 0.00002 -0.00012 2.09434 A18 2.09761 -0.00005 -0.00015 -0.00043 -0.00058 2.09704 A19 1.93891 0.00051 0.00243 0.00226 0.00475 1.94366 A20 2.01217 -0.00045 -0.00223 -0.00468 -0.00746 2.00471 A21 1.90255 0.00086 -0.00210 0.00785 0.00578 1.90833 A22 1.90474 -0.00071 -0.00414 -0.00795 -0.01211 1.89263 A23 1.84779 -0.00037 0.01262 0.00104 0.01355 1.86134 A24 1.84848 0.00015 -0.00543 0.00212 -0.00300 1.84548 A25 1.96380 0.00034 0.00525 0.00288 0.00835 1.97215 A26 1.97682 -0.00010 -0.00004 -0.00148 -0.00217 1.97465 A27 1.94630 -0.00045 0.00326 -0.00140 0.00175 1.94805 A28 1.78034 -0.00033 0.00659 0.00033 0.00700 1.78734 A29 1.90209 -0.00009 -0.00044 -0.00204 -0.00253 1.89956 A30 1.88583 0.00067 -0.01507 0.00180 -0.01302 1.87281 A31 2.09611 0.00045 -0.00352 0.00172 -0.00223 2.09388 A32 1.80800 0.00013 -0.00315 -0.00101 -0.00496 1.80304 A33 1.84255 0.00076 -0.00267 0.00492 0.00232 1.84487 A34 1.89862 -0.00060 0.01049 0.00121 0.01193 1.91056 D1 -0.00629 0.00003 -0.00143 -0.00015 -0.00161 -0.00790 D2 3.13056 0.00000 -0.00122 -0.00008 -0.00129 3.12927 D3 3.14058 0.00003 -0.00008 0.00039 0.00028 3.14086 D4 -0.00576 0.00000 0.00013 0.00046 0.00061 -0.00515 D5 -0.00735 0.00010 0.00364 0.00393 0.00755 0.00020 D6 3.13924 0.00009 0.00191 0.00570 0.00762 -3.13633 D7 3.12898 0.00009 0.00229 0.00339 0.00565 3.13463 D8 -0.00762 0.00009 0.00056 0.00516 0.00572 -0.00190 D9 0.01521 -0.00019 -0.00469 -0.00641 -0.01100 0.00421 D10 -3.12497 -0.00012 -0.01586 -0.00908 -0.02494 3.13327 D11 -3.12163 -0.00017 -0.00491 -0.00648 -0.01133 -3.13296 D12 0.02137 -0.00010 -0.01607 -0.00915 -0.02526 -0.00389 D13 -0.01062 0.00023 0.00860 0.00921 0.01771 0.00710 D14 3.13353 0.00038 0.00852 0.01039 0.01874 -3.13091 D15 3.12953 0.00016 0.02015 0.01195 0.03191 -3.12175 D16 -0.00950 0.00031 0.02007 0.01314 0.03293 0.02343 D17 1.53156 0.00070 0.02693 0.02693 0.05384 1.58540 D18 -2.57339 -0.00019 0.02154 0.01427 0.03547 -2.53792 D19 -0.49804 0.00034 0.01149 0.01965 0.03094 -0.46710 D20 -1.60859 0.00077 0.01542 0.02419 0.03961 -1.56898 D21 0.56964 -0.00012 0.01003 0.01153 0.02124 0.59088 D22 2.64500 0.00041 -0.00002 0.01692 0.01671 2.66171 D23 -0.00287 -0.00011 -0.00650 -0.00552 -0.01196 -0.01484 D24 3.13747 -0.00011 -0.00412 -0.00746 -0.01157 3.12591 D25 3.13619 -0.00026 -0.00643 -0.00670 -0.01301 3.12317 D26 -0.00666 -0.00026 -0.00405 -0.00865 -0.01261 -0.01927 D27 -2.78334 -0.00008 -0.04294 -0.02023 -0.06315 -2.84649 D28 -0.77542 -0.00034 -0.03116 -0.01885 -0.05003 -0.82545 D29 1.35635 0.00012 -0.04857 -0.01863 -0.06735 1.28900 D30 0.36080 0.00007 -0.04302 -0.01904 -0.06211 0.29869 D31 2.36872 -0.00019 -0.03124 -0.01766 -0.04899 2.31973 D32 -1.78270 0.00027 -0.04865 -0.01745 -0.06632 -1.84901 D33 0.01192 -0.00005 0.00031 -0.00109 -0.00076 0.01116 D34 -3.13468 -0.00004 0.00204 -0.00286 -0.00082 -3.13550 D35 -3.12842 -0.00005 -0.00207 0.00085 -0.00115 -3.12958 D36 0.00817 -0.00004 -0.00033 -0.00092 -0.00122 0.00694 D37 -0.37055 -0.00056 -0.02809 -0.02857 -0.05663 -0.42719 D38 1.62406 -0.00087 -0.01880 -0.02572 -0.04455 1.57951 D39 1.82535 -0.00080 -0.03002 -0.03574 -0.06580 1.75955 D40 -2.46322 -0.00111 -0.02073 -0.03289 -0.05372 -2.51694 D41 -2.47566 -0.00148 -0.02008 -0.03714 -0.05725 -2.53291 D42 -0.48104 -0.00179 -0.01079 -0.03430 -0.04517 -0.52621 D43 0.92910 -0.00015 0.00497 -0.00460 0.00004 0.92914 D44 3.04394 0.00000 0.01534 -0.00168 0.01343 3.05737 D45 -1.23604 0.00000 0.01213 -0.00311 0.00875 -1.22729 D46 -0.35522 0.00042 0.02250 0.02527 0.04751 -0.30771 D47 -2.30923 -0.00026 0.02277 0.01971 0.04247 -2.26677 Item Value Threshold Converged? Maximum Force 0.001906 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.155980 0.001800 NO RMS Displacement 0.037972 0.001200 NO Predicted change in Energy=-2.562273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868564 -0.933427 0.318357 2 6 0 -1.649785 -1.495930 -0.058457 3 6 0 -0.570690 -0.673199 -0.434690 4 6 0 -0.734669 0.722748 -0.421148 5 6 0 -1.960362 1.281858 -0.027570 6 6 0 -3.026095 0.458316 0.334576 7 1 0 0.766520 -1.485718 -1.908395 8 1 0 -3.698905 -1.576628 0.607463 9 1 0 -1.530675 -2.578330 -0.057744 10 6 0 0.722565 -1.293114 -0.822478 11 6 0 0.396662 1.614158 -0.830998 12 1 0 -2.080019 2.364408 -0.003946 13 1 0 -3.977172 0.894852 0.633897 14 1 0 0.261205 2.663665 -0.503455 15 8 0 1.641053 1.259853 -0.220653 16 16 0 2.220726 -0.329517 -0.339375 17 8 0 2.590474 -0.812875 0.987479 18 1 0 0.823963 -2.284924 -0.316985 19 1 0 0.552027 1.598869 -1.931720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394210 0.000000 3 C 2.432082 1.408148 0.000000 4 C 2.800587 2.427244 1.405611 0.000000 5 C 2.419088 2.795268 2.432937 1.403507 0.000000 6 C 1.400724 2.422351 2.810892 2.427277 1.394689 7 H 4.298522 3.043173 2.149448 3.056599 4.316580 8 H 1.089383 2.156120 3.418770 3.889969 3.405399 9 H 2.153394 1.088934 2.166376 3.415085 3.884147 10 C 3.785114 2.500581 1.485659 2.519583 3.802691 11 C 4.298012 3.802290 2.514922 1.497498 2.512266 12 H 3.406083 3.884622 3.419163 2.163116 1.089399 13 H 2.161291 3.407627 3.899331 3.414171 2.157507 14 H 4.838378 4.599146 3.439687 2.183049 2.659176 15 O 5.043576 4.295377 2.945219 2.443919 3.606655 16 S 5.167029 4.052195 2.814108 3.138201 4.491687 17 O 5.501214 4.420446 3.469154 3.924148 5.111588 18 H 3.983084 2.609363 2.134612 3.389141 4.534111 19 H 4.814126 4.234958 2.943448 2.169102 3.168341 6 7 8 9 10 6 C 0.000000 7 H 4.816027 0.000000 8 H 2.160587 5.126191 0.000000 9 H 3.407553 3.145763 2.479340 0.000000 10 C 4.296363 1.103741 4.655589 2.704384 0.000000 11 C 3.796024 3.302546 5.387388 4.678622 2.925494 12 H 2.154726 5.152978 4.304228 4.973463 4.679951 13 H 1.088441 5.884979 2.487236 4.304266 5.384770 14 H 4.046258 4.409827 5.907343 5.557699 3.996340 15 O 4.767915 3.339377 6.102995 4.981772 2.779111 16 S 5.348273 2.431735 6.123219 4.382863 1.845642 17 O 5.795520 3.487924 6.346969 4.603607 2.644931 18 H 4.772091 1.781745 4.670398 2.386968 1.117807 19 H 4.386333 3.092123 5.882317 5.029754 3.102106 11 12 13 14 15 11 C 0.000000 12 H 2.716770 0.000000 13 H 4.668377 2.483068 0.000000 14 H 1.107745 2.412550 4.731397 0.000000 15 O 1.430581 3.887594 5.694553 1.988629 0.000000 16 S 2.710493 5.085878 6.392204 3.581310 1.695940 17 O 3.743014 5.735116 6.795242 4.442376 2.580152 18 H 3.955962 5.490665 5.836613 4.983975 3.639006 19 H 1.111738 3.351124 5.252778 1.805079 2.056370 16 17 18 19 16 S 0.000000 17 O 1.459757 0.000000 18 H 2.403137 2.643694 0.000000 19 H 3.006458 4.300406 4.214874 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 2.887096 -1.008760 -0.225638 2 6 0 1.636922 -1.489994 0.160758 3 6 0 0.566342 -0.601146 0.376837 4 6 0 0.771084 0.777332 0.193483 5 6 0 2.028813 1.252888 -0.208756 6 6 0 3.085397 0.365355 -0.411419 7 1 0 -0.858373 -1.186484 1.876068 8 1 0 3.710574 -1.702698 -0.390224 9 1 0 1.486696 -2.560476 0.292205 10 6 0 -0.760353 -1.136178 0.777840 11 6 0 -0.351174 1.739793 0.431608 12 1 0 2.180679 2.320377 -0.364307 13 1 0 4.061138 0.737815 -0.717860 14 1 0 -0.170898 2.735078 -0.020063 15 8 0 -1.576761 1.338623 -0.187715 16 16 0 -2.206906 -0.208549 0.104505 17 8 0 -2.530789 -0.849892 -1.166192 18 1 0 -0.867703 -2.182163 0.398519 19 1 0 -0.555977 1.869746 1.516564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0912673 0.7254058 0.5951070 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0954283878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000774 0.001395 -0.002418 Ang= 0.33 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) = -0.718754787388E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-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 0.000091131 0.000333030 0.000043175 2 6 0.000660485 0.000348646 -0.000093586 3 6 0.000339323 0.000351820 0.001676357 4 6 -0.000656551 -0.001019994 0.000171416 5 6 0.000332595 -0.000360364 -0.000506892 6 6 -0.000046389 -0.000260887 -0.000104078 7 1 0.000004008 0.000800227 0.000148079 8 1 0.000062726 -0.000026711 -0.000111398 9 1 -0.000035412 0.000148080 0.000008325 10 6 0.000854780 -0.000645837 0.002664058 11 6 0.003923811 -0.001596895 -0.001947414 12 1 0.000003597 0.000046545 0.000078606 13 1 0.000104371 0.000029482 0.000074441 14 1 0.000218780 0.001143882 0.000913993 15 8 -0.001924268 0.000247917 -0.001278984 16 16 -0.001807864 -0.002575882 0.000741708 17 8 -0.001084999 0.001565634 -0.000016116 18 1 0.000535742 0.001101435 -0.003265832 19 1 -0.001575867 0.000369872 0.000804141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003923811 RMS 0.001136591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002564888 RMS 0.000668504 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 9 10 11 DE= -3.89D-04 DEPred=-2.56D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 2.6568D+00 7.2369D-01 Trust test= 1.52D+00 RLast= 2.41D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00317 0.01196 0.01560 0.01674 0.01906 Eigenvalues --- 0.02086 0.02098 0.02117 0.02118 0.02129 Eigenvalues --- 0.02131 0.04116 0.06287 0.07120 0.08206 Eigenvalues --- 0.08725 0.11053 0.11684 0.12781 0.13414 Eigenvalues --- 0.14819 0.16000 0.16002 0.16004 0.16021 Eigenvalues --- 0.19897 0.21989 0.22190 0.22467 0.23243 Eigenvalues --- 0.23938 0.24631 0.25215 0.31592 0.32871 Eigenvalues --- 0.33080 0.33774 0.34871 0.34903 0.34993 Eigenvalues --- 0.35012 0.35754 0.37209 0.40675 0.42115 Eigenvalues --- 0.43037 0.44494 0.45861 0.45910 0.48334 Eigenvalues --- 0.66878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.07604456D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77040 -0.53181 -0.23859 Iteration 1 RMS(Cart)= 0.05774354 RMS(Int)= 0.00168342 Iteration 2 RMS(Cart)= 0.00198938 RMS(Int)= 0.00053562 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00053562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63468 -0.00017 0.00133 -0.00050 0.00096 2.63563 R2 2.64699 -0.00039 -0.00027 -0.00145 -0.00149 2.64550 R3 2.05864 -0.00006 0.00026 -0.00022 0.00003 2.05867 R4 2.66101 -0.00086 -0.00099 -0.00291 -0.00400 2.65701 R5 2.05779 -0.00015 0.00015 -0.00045 -0.00030 2.05749 R6 2.65622 -0.00062 0.00375 -0.00062 0.00283 2.65905 R7 2.80749 -0.00049 -0.00171 -0.00316 -0.00486 2.80263 R8 2.65224 -0.00055 -0.00074 -0.00228 -0.00315 2.64909 R9 2.82986 0.00044 -0.00356 -0.00035 -0.00402 2.82584 R10 2.63558 -0.00017 0.00125 -0.00036 0.00100 2.63658 R11 2.05867 0.00005 -0.00002 -0.00009 -0.00011 2.05856 R12 2.05685 -0.00006 0.00022 -0.00023 -0.00001 2.05685 R13 2.08577 -0.00029 -0.00379 -0.00177 -0.00556 2.08021 R14 3.48776 -0.00256 0.02634 0.00714 0.03319 3.52095 R15 2.11235 -0.00241 -0.00084 -0.00560 -0.00645 2.10590 R16 2.09333 0.00133 -0.00852 0.00087 -0.00765 2.08568 R17 2.70341 -0.00256 0.00716 -0.00110 0.00648 2.70988 R18 2.10088 -0.00102 0.00581 -0.00102 0.00479 2.10567 R19 3.20486 -0.00063 -0.00315 -0.00223 -0.00528 3.19958 R20 2.75854 -0.00081 -0.00149 -0.00130 -0.00278 2.75576 A1 2.09707 -0.00003 0.00049 0.00016 0.00069 2.09776 A2 2.09419 -0.00006 -0.00029 -0.00053 -0.00084 2.09334 A3 2.09191 0.00009 -0.00022 0.00038 0.00014 2.09205 A4 2.10178 0.00005 -0.00083 -0.00052 -0.00164 2.10014 A5 2.09033 -0.00005 0.00043 0.00023 0.00081 2.09114 A6 2.09106 0.00000 0.00040 0.00029 0.00083 2.09190 A7 2.08091 0.00006 0.00059 0.00069 0.00132 2.08223 A8 2.08636 -0.00032 0.00699 0.00220 0.01027 2.09663 A9 2.11585 0.00026 -0.00759 -0.00292 -0.01193 2.10392 A10 2.09464 0.00007 -0.00025 0.00000 -0.00007 2.09457 A11 2.09486 0.00008 -0.00691 -0.00215 -0.01045 2.08441 A12 2.09368 -0.00015 0.00715 0.00215 0.01052 2.10420 A13 2.10008 0.00001 -0.00059 -0.00034 -0.00128 2.09880 A14 2.09193 0.00001 0.00031 0.00021 0.00069 2.09263 A15 2.09118 -0.00002 0.00028 0.00014 0.00059 2.09176 A16 2.09180 -0.00016 0.00065 -0.00002 0.00065 2.09245 A17 2.09434 0.00014 -0.00014 0.00038 0.00023 2.09457 A18 2.09704 0.00002 -0.00051 -0.00037 -0.00088 2.09615 A19 1.94366 0.00059 0.00463 0.00475 0.00948 1.95314 A20 2.00471 -0.00099 -0.00664 -0.00887 -0.01717 1.98755 A21 1.90833 0.00078 0.00361 0.00560 0.00944 1.91776 A22 1.89263 0.00007 -0.01098 -0.00471 -0.01569 1.87694 A23 1.86134 -0.00073 0.01548 0.00065 0.01578 1.87712 A24 1.84548 0.00027 -0.00448 0.00312 -0.00036 1.84512 A25 1.97215 0.00038 0.00853 0.00089 0.01003 1.98218 A26 1.97465 -0.00093 -0.00169 -0.00121 -0.00441 1.97023 A27 1.94805 -0.00072 0.00265 -0.00206 0.00040 1.94845 A28 1.78734 -0.00029 0.00803 0.00029 0.00860 1.79595 A29 1.89956 0.00005 -0.00212 -0.00070 -0.00291 1.89665 A30 1.87281 0.00165 -0.01605 0.00312 -0.01238 1.86044 A31 2.09388 0.00028 -0.00312 0.00302 -0.00151 2.09237 A32 1.80304 0.00072 -0.00508 -0.00160 -0.00920 1.79384 A33 1.84487 0.00022 0.00072 0.00133 0.00232 1.84719 A34 1.91056 -0.00065 0.01338 0.00283 0.01687 1.92743 D1 -0.00790 0.00002 -0.00182 -0.00093 -0.00282 -0.01072 D2 3.12927 -0.00003 -0.00148 -0.00046 -0.00191 3.12735 D3 3.14086 0.00002 0.00019 -0.00143 -0.00132 3.13955 D4 -0.00515 -0.00004 0.00052 -0.00096 -0.00041 -0.00556 D5 0.00020 0.00007 0.00727 0.00259 0.00979 0.00999 D6 -3.13633 0.00005 0.00663 0.00327 0.00992 -3.12640 D7 3.13463 0.00008 0.00527 0.00309 0.00828 -3.14027 D8 -0.00190 0.00006 0.00463 0.00376 0.00842 0.00652 D9 0.00421 -0.00014 -0.01035 -0.00288 -0.01298 -0.00877 D10 3.13327 -0.00002 -0.02554 -0.00556 -0.03111 3.10216 D11 -3.13296 -0.00009 -0.01068 -0.00335 -0.01389 3.13634 D12 -0.00389 0.00003 -0.02588 -0.00603 -0.03202 -0.03591 D13 0.00710 0.00017 0.01708 0.00504 0.02189 0.02899 D14 -3.13091 0.00032 0.01784 0.00509 0.02248 -3.10843 D15 -3.12175 0.00005 0.03262 0.00773 0.03993 -3.08181 D16 0.02343 0.00020 0.03338 0.00778 0.04053 0.06396 D17 1.58540 0.00041 0.05223 0.03537 0.08764 1.67303 D18 -2.53792 0.00022 0.03592 0.02598 0.06102 -2.47690 D19 -0.46710 0.00048 0.02842 0.02822 0.05607 -0.41103 D20 -1.56898 0.00054 0.03667 0.03266 0.06938 -1.49961 D21 0.59088 0.00034 0.02037 0.02327 0.04276 0.63364 D22 2.66171 0.00060 0.01286 0.02551 0.03781 2.69951 D23 -0.01484 -0.00008 -0.01181 -0.00342 -0.01511 -0.02995 D24 3.12591 -0.00005 -0.01055 -0.00387 -0.01440 3.11151 D25 3.12317 -0.00023 -0.01259 -0.00348 -0.01575 3.10742 D26 -0.01927 -0.00020 -0.01133 -0.00393 -0.01504 -0.03431 D27 -2.84649 0.00033 -0.06579 -0.01598 -0.08167 -2.92816 D28 -0.82545 -0.00041 -0.05098 -0.01583 -0.06677 -0.89222 D29 1.28900 0.00054 -0.07128 -0.01415 -0.08570 1.20329 D30 0.29869 0.00048 -0.06502 -0.01593 -0.08105 0.21763 D31 2.31973 -0.00026 -0.05021 -0.01577 -0.06616 2.25357 D32 -1.84901 0.00069 -0.07051 -0.01409 -0.08508 -1.93410 D33 0.01116 -0.00004 -0.00046 -0.00041 -0.00080 0.01037 D34 -3.13550 -0.00002 0.00018 -0.00109 -0.00093 -3.13643 D35 -3.12958 -0.00007 -0.00172 0.00003 -0.00151 -3.13109 D36 0.00694 -0.00005 -0.00108 -0.00064 -0.00164 0.00530 D37 -0.42719 -0.00084 -0.05484 -0.04388 -0.09856 -0.52574 D38 1.57951 -0.00117 -0.04183 -0.04090 -0.08281 1.49670 D39 1.75955 -0.00073 -0.06268 -0.04790 -0.11062 1.64893 D40 -2.51694 -0.00106 -0.04966 -0.04492 -0.09487 -2.61181 D41 -2.53291 -0.00141 -0.05212 -0.04778 -0.09986 -2.63277 D42 -0.52621 -0.00174 -0.03911 -0.04480 -0.08411 -0.61033 D43 0.92914 -0.00016 0.00201 -0.01560 -0.01443 0.91471 D44 3.05737 -0.00038 0.01647 -0.01498 0.00090 3.05828 D45 -1.22729 0.00018 0.01158 -0.01443 -0.00334 -1.23063 D46 -0.30771 0.00034 0.04558 0.04026 0.08515 -0.22256 D47 -2.26677 0.00001 0.04180 0.03839 0.08024 -2.18652 Item Value Threshold Converged? Maximum Force 0.002565 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.233173 0.001800 NO RMS Displacement 0.057987 0.001200 NO Predicted change in Energy=-3.412821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860473 -0.935445 0.327567 2 6 0 -1.652097 -1.500314 -0.079843 3 6 0 -0.575872 -0.678339 -0.458024 4 6 0 -0.734397 0.719553 -0.431263 5 6 0 -1.943937 1.279833 0.002616 6 6 0 -3.006550 0.456033 0.375225 7 1 0 0.815136 -1.398184 -1.933297 8 1 0 -3.690825 -1.578328 0.617410 9 1 0 -1.540935 -2.583178 -0.101885 10 6 0 0.722911 -1.282398 -0.842496 11 6 0 0.393929 1.595539 -0.873601 12 1 0 -2.055012 2.362489 0.049307 13 1 0 -3.946210 0.893710 0.707148 14 1 0 0.253276 2.659721 -0.616936 15 8 0 1.635118 1.272807 -0.231983 16 16 0 2.205912 -0.321095 -0.252460 17 8 0 2.467084 -0.785821 1.104894 18 1 0 0.819206 -2.295206 -0.387716 19 1 0 0.571995 1.513687 -1.970504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394716 0.000000 3 C 2.429539 1.406031 0.000000 4 C 2.799114 2.427649 1.407107 0.000000 5 C 2.419315 2.796638 2.432741 1.401838 0.000000 6 C 1.399936 2.422586 2.808790 2.425396 1.395217 7 H 4.340015 3.087549 2.151629 3.023569 4.304883 8 H 1.089400 2.156075 3.416061 3.888501 3.405682 9 H 2.154213 1.088778 2.164854 3.415703 3.885381 10 C 3.785507 2.503954 1.483085 2.510113 3.793589 11 C 4.294161 3.794810 2.506739 1.495371 2.516555 12 H 3.406254 3.885906 3.419339 2.161992 1.089341 13 H 2.160721 3.407882 3.897196 3.412045 2.157441 14 H 4.848993 4.607038 3.443165 2.184999 2.667523 15 O 5.039823 4.303386 2.957456 2.441394 3.586743 16 S 5.136352 4.037894 2.812153 3.124154 4.455253 17 O 5.386046 4.345314 3.422550 3.856866 4.993901 18 H 3.987558 2.614188 2.136690 3.391807 4.535220 19 H 4.802210 4.195878 2.900030 2.169464 3.205902 6 7 8 9 10 6 C 0.000000 7 H 4.834529 0.000000 8 H 2.159979 5.180950 0.000000 9 H 3.407707 3.210818 2.479745 0.000000 10 C 4.291138 1.100798 4.658322 2.713951 0.000000 11 C 3.797539 3.203552 5.383472 4.669146 2.896846 12 H 2.155510 5.129438 4.304494 4.974611 4.668766 13 H 1.088437 5.907211 2.486814 4.304489 5.379361 14 H 4.057966 4.302916 5.919510 5.565290 3.976397 15 O 4.751937 3.271244 6.100501 4.997285 2.780993 16 S 5.307323 2.433021 6.091701 4.379333 1.863207 17 O 5.659972 3.512054 6.227805 4.555329 2.661026 18 H 4.773657 1.787032 4.675957 2.394764 1.114396 19 H 4.407614 2.922242 5.867665 4.973984 3.018819 11 12 13 14 15 11 C 0.000000 12 H 2.727139 0.000000 13 H 4.672059 2.483283 0.000000 14 H 1.103695 2.420830 4.744225 0.000000 15 O 1.434009 3.857926 5.672469 1.995296 0.000000 16 S 2.709720 5.044617 6.343910 3.582023 1.693147 17 O 3.726029 5.610301 6.641488 4.442680 2.591786 18 H 3.943963 5.490560 5.837559 4.992406 3.663425 19 H 1.114272 3.420712 5.288513 1.801977 2.052002 16 17 18 19 16 S 0.000000 17 O 1.458284 0.000000 18 H 2.416270 2.687309 0.000000 19 H 2.997963 4.282193 4.132069 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 2.873515 -0.992454 -0.223971 2 6 0 1.639152 -1.476888 0.208353 3 6 0 0.566187 -0.594275 0.424373 4 6 0 0.754064 0.783664 0.210049 5 6 0 1.990511 1.259839 -0.247780 6 6 0 3.049626 0.376400 -0.458587 7 1 0 -0.894733 -1.080255 1.927385 8 1 0 3.701101 -1.681765 -0.387511 9 1 0 1.505191 -2.544285 0.376150 10 6 0 -0.758416 -1.119374 0.835761 11 6 0 -0.372312 1.729488 0.479915 12 1 0 2.125326 2.323588 -0.439940 13 1 0 4.010041 0.749433 -0.809506 14 1 0 -0.200273 2.745173 0.083771 15 8 0 -1.594307 1.338722 -0.160719 16 16 0 -2.197816 -0.228048 0.057811 17 8 0 -2.416170 -0.873922 -1.231282 18 1 0 -0.857817 -2.184245 0.522633 19 1 0 -0.593932 1.804330 1.569359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0497716 0.7355245 0.6068948 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5507426207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002288 0.002761 -0.004293 Ang= 0.64 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) = -0.723267808825E-01 A.U. after 17 cycles NFock= 16 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 -0.000196016 0.000049078 0.000054410 2 6 0.000241503 -0.000303732 0.000002934 3 6 0.000889210 0.001175131 0.002557029 4 6 -0.000863378 -0.001447563 0.000205690 5 6 -0.000024568 0.000186561 -0.000817780 6 6 -0.000299654 -0.000027993 0.000084809 7 1 -0.000454188 -0.000141910 -0.000643344 8 1 0.000042623 -0.000038973 -0.000054872 9 1 0.000003276 0.000066407 0.000214200 10 6 0.005530798 0.001880828 0.003453129 11 6 0.005692339 -0.002512742 -0.003343873 12 1 -0.000049519 0.000103833 -0.000010835 13 1 0.000058169 0.000025875 0.000022981 14 1 0.000123911 0.002258462 0.001772673 15 8 -0.002248807 -0.000062472 -0.001583699 16 16 -0.005445162 -0.004304637 0.000107436 17 8 -0.001275583 0.001455832 -0.000143294 18 1 0.000617551 0.000869893 -0.003284402 19 1 -0.002342506 0.000768122 0.001406809 ------------------------------------------------------------------- Cartesian Forces: Max 0.005692339 RMS 0.001859171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006508962 RMS 0.001023266 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.51D-04 DEPred=-3.41D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 2.6568D+00 1.1204D+00 Trust test= 1.32D+00 RLast= 3.73D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.01168 0.01661 0.01672 0.01777 Eigenvalues --- 0.02085 0.02097 0.02117 0.02118 0.02129 Eigenvalues --- 0.02134 0.04000 0.06259 0.07179 0.08290 Eigenvalues --- 0.08724 0.10945 0.11709 0.12671 0.13403 Eigenvalues --- 0.14640 0.16000 0.16002 0.16003 0.16021 Eigenvalues --- 0.19857 0.21911 0.22023 0.22430 0.23204 Eigenvalues --- 0.23805 0.24637 0.25257 0.31538 0.32927 Eigenvalues --- 0.33258 0.33752 0.34870 0.34903 0.34995 Eigenvalues --- 0.35012 0.35705 0.36778 0.40603 0.42211 Eigenvalues --- 0.43186 0.44480 0.45882 0.45939 0.49035 Eigenvalues --- 0.70593 RFO step: Lambda=-5.83447866D-04 EMin= 2.07265846D-03 Quartic linear search produced a step of 0.60799. Iteration 1 RMS(Cart)= 0.05570146 RMS(Int)= 0.00189307 Iteration 2 RMS(Cart)= 0.00215973 RMS(Int)= 0.00063896 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00063896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63563 0.00025 0.00058 0.00150 0.00220 2.63783 R2 2.64550 0.00009 -0.00091 0.00024 -0.00043 2.64506 R3 2.05867 -0.00002 0.00002 0.00013 0.00015 2.05882 R4 2.65701 0.00014 -0.00243 0.00022 -0.00233 2.65468 R5 2.05749 -0.00007 -0.00018 -0.00001 -0.00019 2.05730 R6 2.65905 -0.00037 0.00172 0.00299 0.00456 2.66361 R7 2.80263 0.00063 -0.00296 0.00019 -0.00285 2.79977 R8 2.64909 0.00005 -0.00192 0.00023 -0.00180 2.64729 R9 2.82584 0.00084 -0.00244 0.00208 -0.00024 2.82561 R10 2.63658 0.00019 0.00061 0.00152 0.00225 2.63883 R11 2.05856 0.00011 -0.00007 0.00026 0.00020 2.05875 R12 2.05685 -0.00003 0.00000 0.00010 0.00010 2.05695 R13 2.08021 0.00061 -0.00338 0.00099 -0.00239 2.07782 R14 3.52095 -0.00651 0.02018 0.00420 0.02390 3.54485 R15 2.10590 -0.00208 -0.00392 -0.00469 -0.00860 2.09730 R16 2.08568 0.00257 -0.00465 0.00145 -0.00320 2.08248 R17 2.70988 -0.00316 0.00394 -0.00065 0.00377 2.71365 R18 2.10567 -0.00182 0.00291 -0.00109 0.00182 2.10749 R19 3.19958 -0.00068 -0.00321 -0.00139 -0.00458 3.19500 R20 2.75576 -0.00083 -0.00169 -0.00058 -0.00228 2.75348 A1 2.09776 0.00002 0.00042 0.00037 0.00084 2.09859 A2 2.09334 -0.00008 -0.00051 -0.00057 -0.00111 2.09224 A3 2.09205 0.00006 0.00009 0.00021 0.00027 2.09232 A4 2.10014 0.00004 -0.00100 -0.00044 -0.00175 2.09839 A5 2.09114 -0.00008 0.00049 -0.00018 0.00047 2.09161 A6 2.09190 0.00004 0.00051 0.00062 0.00129 2.09318 A7 2.08223 -0.00017 0.00080 0.00022 0.00120 2.08343 A8 2.09663 -0.00042 0.00624 0.00314 0.01065 2.10728 A9 2.10392 0.00060 -0.00726 -0.00333 -0.01215 2.09176 A10 2.09457 0.00032 -0.00004 -0.00027 -0.00019 2.09437 A11 2.08441 -0.00018 -0.00635 -0.00145 -0.00904 2.07537 A12 2.10420 -0.00014 0.00639 0.00172 0.00924 2.11344 A13 2.09880 -0.00007 -0.00078 -0.00015 -0.00123 2.09757 A14 2.09263 0.00007 0.00042 0.00030 0.00086 2.09349 A15 2.09176 0.00000 0.00036 -0.00014 0.00036 2.09212 A16 2.09245 -0.00014 0.00039 0.00024 0.00070 2.09315 A17 2.09457 0.00011 0.00014 0.00022 0.00034 2.09490 A18 2.09615 0.00002 -0.00054 -0.00047 -0.00103 2.09512 A19 1.95314 0.00060 0.00576 0.00336 0.00913 1.96227 A20 1.98755 -0.00171 -0.01044 -0.01154 -0.02418 1.96337 A21 1.91776 0.00083 0.00574 0.00835 0.01461 1.93238 A22 1.87694 0.00109 -0.00954 -0.00327 -0.01271 1.86423 A23 1.87712 -0.00115 0.00959 -0.00225 0.00694 1.88406 A24 1.84512 0.00032 -0.00022 0.00569 0.00677 1.85189 A25 1.98218 0.00036 0.00610 -0.00032 0.00640 1.98858 A26 1.97023 -0.00180 -0.00268 0.00092 -0.00321 1.96702 A27 1.94845 -0.00075 0.00024 -0.00084 -0.00066 1.94779 A28 1.79595 -0.00004 0.00523 -0.00045 0.00518 1.80113 A29 1.89665 0.00015 -0.00177 -0.00065 -0.00250 1.89415 A30 1.86044 0.00231 -0.00753 0.00146 -0.00559 1.85484 A31 2.09237 0.00040 -0.00092 0.00816 0.00512 2.09748 A32 1.79384 0.00155 -0.00559 -0.00340 -0.01248 1.78136 A33 1.84719 -0.00025 0.00141 0.00437 0.00634 1.85353 A34 1.92743 -0.00068 0.01026 0.00119 0.01223 1.93966 D1 -0.01072 0.00002 -0.00171 -0.00008 -0.00187 -0.01259 D2 3.12735 -0.00009 -0.00116 -0.00042 -0.00156 3.12580 D3 3.13955 0.00003 -0.00080 -0.00065 -0.00152 3.13802 D4 -0.00556 -0.00008 -0.00025 -0.00099 -0.00121 -0.00677 D5 0.00999 0.00003 0.00595 0.00117 0.00705 0.01704 D6 -3.12640 0.00002 0.00603 0.00162 0.00769 -3.11872 D7 -3.14027 0.00002 0.00504 0.00173 0.00669 -3.13358 D8 0.00652 0.00000 0.00512 0.00219 0.00733 0.01385 D9 -0.00877 -0.00009 -0.00789 -0.00142 -0.00907 -0.01784 D10 3.10216 0.00005 -0.01892 -0.00028 -0.01920 3.08296 D11 3.13634 0.00003 -0.00844 -0.00109 -0.00939 3.12696 D12 -0.03591 0.00017 -0.01947 0.00005 -0.01951 -0.05542 D13 0.02899 0.00010 0.01331 0.00186 0.01495 0.04393 D14 -3.10843 0.00016 0.01367 0.00016 0.01337 -3.09506 D15 -3.08181 -0.00002 0.02428 0.00059 0.02457 -3.05724 D16 0.06396 0.00004 0.02464 -0.00110 0.02299 0.08695 D17 1.67303 0.00005 0.05328 0.03986 0.09331 1.76635 D18 -2.47690 0.00068 0.03710 0.02941 0.06558 -2.41132 D19 -0.41103 0.00056 0.03409 0.03497 0.06843 -0.34260 D20 -1.49961 0.00018 0.04218 0.04108 0.08338 -1.41623 D21 0.63364 0.00080 0.02600 0.03063 0.05564 0.68929 D22 2.69951 0.00068 0.02299 0.03619 0.05850 2.75801 D23 -0.02995 -0.00005 -0.00919 -0.00079 -0.00987 -0.03982 D24 3.11151 -0.00001 -0.00875 -0.00182 -0.01056 3.10095 D25 3.10742 -0.00011 -0.00958 0.00092 -0.00830 3.09912 D26 -0.03431 -0.00007 -0.00914 -0.00011 -0.00899 -0.04330 D27 -2.92816 0.00093 -0.04966 -0.00120 -0.05068 -2.97884 D28 -0.89222 -0.00013 -0.04060 -0.00137 -0.04179 -0.93401 D29 1.20329 0.00104 -0.05211 0.00057 -0.05171 1.15158 D30 0.21763 0.00099 -0.04928 -0.00291 -0.05225 0.16538 D31 2.25357 -0.00008 -0.04022 -0.00307 -0.04336 2.21021 D32 -1.93410 0.00110 -0.05173 -0.00114 -0.05329 -1.98738 D33 0.01037 -0.00002 -0.00048 -0.00072 -0.00112 0.00925 D34 -3.13643 0.00000 -0.00056 -0.00117 -0.00176 -3.13819 D35 -3.13109 -0.00007 -0.00092 0.00031 -0.00043 -3.13152 D36 0.00530 -0.00005 -0.00100 -0.00014 -0.00106 0.00424 D37 -0.52574 -0.00118 -0.05992 -0.05346 -0.11298 -0.63873 D38 1.49670 -0.00138 -0.05035 -0.05189 -0.10230 1.39440 D39 1.64893 -0.00076 -0.06725 -0.05955 -0.12667 1.52226 D40 -2.61181 -0.00095 -0.05768 -0.05798 -0.11599 -2.72780 D41 -2.63277 -0.00143 -0.06072 -0.06090 -0.12135 -2.75412 D42 -0.61033 -0.00162 -0.05114 -0.05932 -0.11067 -0.72100 D43 0.91471 -0.00012 -0.00877 -0.03281 -0.04238 0.87233 D44 3.05828 -0.00070 0.00055 -0.03300 -0.03297 3.02531 D45 -1.23063 0.00034 -0.00203 -0.03335 -0.03570 -1.26633 D46 -0.22256 0.00044 0.05177 0.05422 0.10534 -0.11722 D47 -2.18652 0.00023 0.04879 0.05046 0.09953 -2.08700 Item Value Threshold Converged? Maximum Force 0.006509 0.000450 NO RMS Force 0.001023 0.000300 NO Maximum Displacement 0.276093 0.001800 NO RMS Displacement 0.056019 0.001200 NO Predicted change in Energy=-4.117328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849493 -0.937877 0.342321 2 6 0 -1.650019 -1.505891 -0.090228 3 6 0 -0.577298 -0.684948 -0.475953 4 6 0 -0.731783 0.715679 -0.442423 5 6 0 -1.927838 1.277488 0.022668 6 6 0 -2.986877 0.453467 0.409162 7 1 0 0.860666 -1.306535 -1.956844 8 1 0 -3.678873 -1.579973 0.636956 9 1 0 -1.545264 -2.588937 -0.125656 10 6 0 0.724895 -1.274064 -0.866208 11 6 0 0.395296 1.578684 -0.912182 12 1 0 -2.032450 2.360163 0.083987 13 1 0 -3.916328 0.892489 0.767194 14 1 0 0.254907 2.651260 -0.701760 15 8 0 1.636136 1.275540 -0.256040 16 16 0 2.181833 -0.322172 -0.166169 17 8 0 2.320982 -0.752679 1.218888 18 1 0 0.819094 -2.309834 -0.478836 19 1 0 0.580671 1.453202 -2.004719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395878 0.000000 3 C 2.428253 1.404799 0.000000 4 C 2.799065 2.429520 1.409519 0.000000 5 C 2.420634 2.799487 2.433873 1.400888 0.000000 6 C 1.399707 2.423977 2.808111 2.424747 1.396406 7 H 4.380337 3.134890 2.155725 2.986422 4.286187 8 H 1.089481 2.156510 3.414587 3.888498 3.407133 9 H 2.155461 1.088677 2.164449 3.417978 3.888136 10 C 3.788115 2.509204 1.481575 2.502116 3.786491 11 C 4.293660 3.791243 2.502052 1.495246 2.522225 12 H 3.407545 3.888827 3.421067 2.161752 1.089444 13 H 2.160763 3.409334 3.896517 3.411123 2.157924 14 H 4.858941 4.613525 3.445843 2.187987 2.678885 15 O 5.037670 4.308441 2.964990 2.440333 3.574856 16 S 5.094300 4.011240 2.800067 3.105255 4.414065 17 O 5.247521 4.248524 3.358139 3.772983 4.858497 18 H 4.001886 2.625616 2.142469 3.400040 4.545990 19 H 4.794985 4.171028 2.872230 2.169619 3.230138 6 7 8 9 10 6 C 0.000000 7 H 4.847595 0.000000 8 H 2.160006 5.235454 0.000000 9 H 3.408885 3.284251 2.480296 0.000000 10 C 4.288145 1.099534 4.663288 2.725973 0.000000 11 C 3.801468 3.103607 5.382917 4.664061 2.872094 12 H 2.156886 5.097038 4.305944 4.977438 4.659768 13 H 1.088489 5.922480 2.487251 4.305746 5.376143 14 H 4.071069 4.195989 5.930440 5.570653 3.956779 15 O 4.742420 3.187663 6.099239 5.007244 2.775454 16 S 5.258154 2.433304 6.047722 4.362467 1.875852 17 O 5.503073 3.539004 6.084515 4.486368 2.677118 18 H 4.786417 1.786853 4.691417 2.406829 1.109842 19 H 4.421955 2.774317 5.858524 4.938559 2.958883 11 12 13 14 15 11 C 0.000000 12 H 2.738068 0.000000 13 H 4.677742 2.483915 0.000000 14 H 1.102001 2.436009 4.759234 0.000000 15 O 1.436002 3.840645 5.658940 1.999766 0.000000 16 S 2.713209 5.001768 6.287618 3.583462 1.690723 17 O 3.699321 5.470846 6.466424 4.420900 2.599635 18 H 3.935475 5.500632 5.850785 4.998045 3.684034 19 H 1.115234 3.466075 5.312335 1.799768 2.050231 16 17 18 19 16 S 0.000000 17 O 1.457080 0.000000 18 H 2.430148 2.750031 0.000000 19 H 3.015947 4.276241 4.067629 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 2.856006 -0.976287 -0.219386 2 6 0 1.635819 -1.462363 0.253214 3 6 0 0.560524 -0.584464 0.468837 4 6 0 0.732817 0.792922 0.224159 5 6 0 1.950618 1.267839 -0.279728 6 6 0 3.012229 0.386869 -0.496118 7 1 0 -0.934243 -0.959107 1.976308 8 1 0 3.687166 -1.661772 -0.381408 9 1 0 1.516962 -2.526059 0.452314 10 6 0 -0.761132 -1.097281 0.899314 11 6 0 -0.399152 1.725778 0.514306 12 1 0 2.070207 2.327149 -0.504337 13 1 0 3.958493 0.758864 -0.884720 14 1 0 -0.238866 2.751724 0.145322 15 8 0 -1.620534 1.332566 -0.130452 16 16 0 -2.181954 -0.256107 0.009082 17 8 0 -2.279129 -0.895549 -1.296580 18 1 0 -0.854515 -2.179999 0.674037 19 1 0 -0.623013 1.772692 1.605834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0065814 0.7481204 0.6208798 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0841715292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.003386 0.003686 -0.004941 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) = -0.729680864787E-01 A.U. after 17 cycles NFock= 16 Conv=0.93D-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 0.000104174 0.000106859 -0.000136570 2 6 -0.000020135 -0.000070530 0.000106157 3 6 0.000739937 0.001937019 0.002763751 4 6 -0.000830860 -0.002025076 0.000208779 5 6 -0.000136479 -0.000007194 -0.000951582 6 6 0.000123467 -0.000007671 0.000013909 7 1 -0.000969782 -0.000613318 -0.001071901 8 1 0.000099078 0.000018378 0.000004101 9 1 0.000071240 0.000106639 0.000341344 10 6 0.008472922 0.004102192 0.004207690 11 6 0.005454542 -0.002981333 -0.003300569 12 1 -0.000072516 0.000000408 -0.000123609 13 1 0.000078993 -0.000020786 -0.000072183 14 1 -0.000012743 0.002594951 0.002170835 15 8 -0.001984872 -0.000665560 -0.001998899 16 16 -0.007782443 -0.004945274 -0.000730499 17 8 -0.001417667 0.001147169 -0.000459097 18 1 0.000514416 0.000420152 -0.002643538 19 1 -0.002431272 0.000902975 0.001671881 ------------------------------------------------------------------- Cartesian Forces: Max 0.008472922 RMS 0.002302312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009216360 RMS 0.001259632 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -6.41D-04 DEPred=-4.12D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 2.6568D+00 1.1861D+00 Trust test= 1.56D+00 RLast= 3.95D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.01159 0.01405 0.01685 0.01774 Eigenvalues --- 0.02082 0.02093 0.02116 0.02119 0.02129 Eigenvalues --- 0.02130 0.03986 0.06245 0.07218 0.08029 Eigenvalues --- 0.08764 0.10861 0.11674 0.12467 0.13415 Eigenvalues --- 0.14261 0.16000 0.16002 0.16003 0.16021 Eigenvalues --- 0.19890 0.21558 0.22004 0.22331 0.23037 Eigenvalues --- 0.23661 0.24504 0.24875 0.31487 0.32659 Eigenvalues --- 0.33428 0.33682 0.33972 0.34878 0.34906 Eigenvalues --- 0.34997 0.35016 0.36856 0.40524 0.42267 Eigenvalues --- 0.42767 0.44533 0.45883 0.45946 0.49252 Eigenvalues --- 0.64005 RFO step: Lambda=-1.17142837D-03 EMin= 1.08655030D-03 Quartic linear search produced a step of 1.27497. Iteration 1 RMS(Cart)= 0.08755952 RMS(Int)= 0.00782069 Iteration 2 RMS(Cart)= 0.00884614 RMS(Int)= 0.00201680 Iteration 3 RMS(Cart)= 0.00007447 RMS(Int)= 0.00201562 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00201562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63783 -0.00021 0.00280 -0.00017 0.00290 2.64073 R2 2.64506 -0.00021 -0.00055 -0.00136 -0.00127 2.64380 R3 2.05882 -0.00009 0.00019 -0.00026 -0.00006 2.05876 R4 2.65468 -0.00003 -0.00297 -0.00148 -0.00483 2.64986 R5 2.05730 -0.00011 -0.00024 -0.00049 -0.00073 2.05657 R6 2.66361 -0.00121 0.00581 -0.00001 0.00576 2.66937 R7 2.79977 0.00076 -0.00364 -0.00021 -0.00443 2.79534 R8 2.64729 -0.00034 -0.00229 -0.00168 -0.00423 2.64306 R9 2.82561 0.00026 -0.00030 0.00210 0.00286 2.82847 R10 2.63883 -0.00032 0.00287 -0.00029 0.00295 2.64178 R11 2.05875 0.00000 0.00025 -0.00012 0.00013 2.05888 R12 2.05695 -0.00010 0.00013 -0.00031 -0.00018 2.05676 R13 2.07782 0.00096 -0.00305 0.00284 -0.00021 2.07761 R14 3.54485 -0.00922 0.03047 -0.01066 0.01813 3.56298 R15 2.09730 -0.00127 -0.01097 -0.00622 -0.01719 2.08011 R16 2.08248 0.00294 -0.00408 0.00611 0.00203 2.08451 R17 2.71365 -0.00331 0.00480 -0.00574 0.00037 2.71402 R18 2.10749 -0.00214 0.00232 -0.00491 -0.00260 2.10489 R19 3.19500 -0.00102 -0.00584 -0.00334 -0.00938 3.18563 R20 2.75348 -0.00091 -0.00290 -0.00079 -0.00369 2.74979 A1 2.09859 0.00000 0.00106 0.00010 0.00132 2.09991 A2 2.09224 -0.00004 -0.00141 -0.00052 -0.00201 2.09022 A3 2.09232 0.00004 0.00035 0.00044 0.00071 2.09303 A4 2.09839 0.00002 -0.00224 -0.00021 -0.00333 2.09506 A5 2.09161 -0.00005 0.00060 -0.00031 0.00073 2.09234 A6 2.09318 0.00003 0.00164 0.00051 0.00260 2.09578 A7 2.08343 -0.00023 0.00153 0.00039 0.00278 2.08620 A8 2.10728 -0.00056 0.01358 0.00115 0.01854 2.12582 A9 2.09176 0.00079 -0.01550 -0.00115 -0.02138 2.07038 A10 2.09437 0.00049 -0.00025 -0.00016 -0.00030 2.09407 A11 2.07537 -0.00021 -0.01152 0.00265 -0.01167 2.06370 A12 2.11344 -0.00028 0.01178 -0.00248 0.01198 2.12541 A13 2.09757 -0.00014 -0.00156 0.00028 -0.00193 2.09564 A14 2.09349 0.00009 0.00110 0.00013 0.00155 2.09504 A15 2.09212 0.00004 0.00046 -0.00041 0.00037 2.09250 A16 2.09315 -0.00014 0.00089 -0.00001 0.00115 2.09430 A17 2.09490 0.00009 0.00043 0.00042 0.00071 2.09561 A18 2.09512 0.00005 -0.00132 -0.00041 -0.00187 2.09325 A19 1.96227 0.00029 0.01164 0.00050 0.01168 1.97395 A20 1.96337 -0.00195 -0.03082 -0.01613 -0.05361 1.90976 A21 1.93238 0.00068 0.01863 0.01170 0.03288 1.96525 A22 1.86423 0.00189 -0.01620 0.00340 -0.01252 1.85172 A23 1.88406 -0.00119 0.00885 -0.01257 -0.00476 1.87930 A24 1.85189 0.00032 0.00863 0.01348 0.02622 1.87811 A25 1.98858 0.00021 0.00817 -0.00583 0.00382 1.99240 A26 1.96702 -0.00217 -0.00409 0.00389 -0.00404 1.96299 A27 1.94779 -0.00061 -0.00084 -0.00270 -0.00336 1.94443 A28 1.80113 0.00022 0.00661 -0.00467 0.00338 1.80450 A29 1.89415 0.00030 -0.00319 0.00167 -0.00176 1.89238 A30 1.85484 0.00230 -0.00713 0.00851 0.00240 1.85724 A31 2.09748 0.00029 0.00652 0.01656 0.01502 2.11250 A32 1.78136 0.00182 -0.01591 -0.00548 -0.03307 1.74829 A33 1.85353 -0.00072 0.00808 0.00632 0.01657 1.87010 A34 1.93966 -0.00056 0.01560 -0.00545 0.01231 1.95197 D1 -0.01259 0.00002 -0.00238 0.00212 -0.00047 -0.01306 D2 3.12580 -0.00012 -0.00199 0.00085 -0.00110 3.12470 D3 3.13802 0.00004 -0.00194 0.00000 -0.00213 3.13590 D4 -0.00677 -0.00010 -0.00155 -0.00127 -0.00275 -0.00953 D5 0.01704 -0.00003 0.00898 -0.00443 0.00438 0.02142 D6 -3.11872 -0.00004 0.00980 -0.00348 0.00641 -3.11231 D7 -3.13358 -0.00005 0.00853 -0.00231 0.00603 -3.12755 D8 0.01385 -0.00006 0.00935 -0.00137 0.00805 0.02191 D9 -0.01784 0.00000 -0.01157 0.00512 -0.00588 -0.02372 D10 3.08296 0.00012 -0.02448 0.01620 -0.00826 3.07470 D11 3.12696 0.00014 -0.01197 0.00639 -0.00525 3.12171 D12 -0.05542 0.00026 -0.02488 0.01747 -0.00763 -0.06306 D13 0.04393 0.00000 0.01906 -0.01009 0.00846 0.05240 D14 -3.09506 -0.00002 0.01704 -0.00930 0.00650 -3.08856 D15 -3.05724 -0.00009 0.03133 -0.02113 0.00984 -3.04739 D16 0.08695 -0.00011 0.02932 -0.02033 0.00788 0.09483 D17 1.76635 -0.00025 0.11897 0.03727 0.15691 1.92326 D18 -2.41132 0.00100 0.08361 0.03037 0.11145 -2.29988 D19 -0.34260 0.00059 0.08725 0.04477 0.13043 -0.21217 D20 -1.41623 -0.00016 0.10631 0.04844 0.15510 -1.26113 D21 0.68929 0.00110 0.07094 0.04154 0.10964 0.79892 D22 2.75801 0.00068 0.07458 0.05594 0.12862 2.88663 D23 -0.03982 -0.00001 -0.01258 0.00787 -0.00453 -0.04434 D24 3.10095 0.00006 -0.01347 0.00694 -0.00659 3.09436 D25 3.09912 0.00001 -0.01058 0.00706 -0.00253 3.09660 D26 -0.04330 0.00008 -0.01147 0.00614 -0.00459 -0.04789 D27 -2.97884 0.00129 -0.06462 0.03696 -0.02687 -3.00571 D28 -0.93401 0.00018 -0.05328 0.02960 -0.02272 -0.95673 D29 1.15158 0.00121 -0.06593 0.04133 -0.02477 1.12681 D30 0.16538 0.00127 -0.06662 0.03775 -0.02886 0.13652 D31 2.21021 0.00016 -0.05529 0.03040 -0.02470 2.18551 D32 -1.98738 0.00118 -0.06794 0.04213 -0.02676 -2.01414 D33 0.00925 0.00001 -0.00143 -0.00058 -0.00179 0.00746 D34 -3.13819 0.00002 -0.00224 -0.00152 -0.00380 3.14120 D35 -3.13152 -0.00006 -0.00054 0.00035 0.00027 -3.13124 D36 0.00424 -0.00005 -0.00135 -0.00060 -0.00174 0.00249 D37 -0.63873 -0.00120 -0.14405 -0.06201 -0.20370 -0.84243 D38 1.39440 -0.00132 -0.13043 -0.06800 -0.19827 1.19613 D39 1.52226 -0.00077 -0.16150 -0.06934 -0.22974 1.29252 D40 -2.72780 -0.00088 -0.14788 -0.07532 -0.22431 -2.95211 D41 -2.75412 -0.00111 -0.15472 -0.07581 -0.22884 -2.98297 D42 -0.72100 -0.00122 -0.14110 -0.08180 -0.22342 -0.94442 D43 0.87233 -0.00013 -0.05403 -0.06216 -0.11778 0.75455 D44 3.02531 -0.00093 -0.04204 -0.07016 -0.11317 2.91214 D45 -1.26633 0.00038 -0.04552 -0.06698 -0.11276 -1.37909 D46 -0.11722 0.00061 0.13430 0.07241 0.20516 0.08794 D47 -2.08700 0.00072 0.12690 0.07013 0.19848 -1.88851 Item Value Threshold Converged? Maximum Force 0.009216 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.532013 0.001800 NO RMS Displacement 0.091463 0.001200 NO Predicted change in Energy=-1.218019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823671 -0.942231 0.375618 2 6 0 -1.636286 -1.516151 -0.086444 3 6 0 -0.572809 -0.697642 -0.493078 4 6 0 -0.722462 0.706562 -0.458892 5 6 0 -1.901603 1.271914 0.037314 6 6 0 -2.953407 0.448779 0.450202 7 1 0 0.923546 -1.150416 -1.986008 8 1 0 -3.648985 -1.582387 0.685385 9 1 0 -1.537312 -2.599185 -0.126685 10 6 0 0.729775 -1.261540 -0.909516 11 6 0 0.404965 1.551482 -0.964178 12 1 0 -2.000746 2.354784 0.105175 13 1 0 -3.869851 0.891087 0.836327 14 1 0 0.275658 2.631902 -0.783216 15 8 0 1.649812 1.251920 -0.313571 16 16 0 2.121046 -0.341652 -0.030267 17 8 0 2.039453 -0.687557 1.380791 18 1 0 0.827401 -2.329372 -0.660831 19 1 0 0.573734 1.394769 -2.053968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397415 0.000000 3 C 2.425043 1.402245 0.000000 4 C 2.798215 2.431922 1.412569 0.000000 5 C 2.422209 2.803393 2.434370 1.398648 0.000000 6 C 1.399036 2.425644 2.805584 2.422813 1.397970 7 H 4.434214 3.208558 2.161694 2.913725 4.235915 8 H 1.089448 2.156633 3.410925 3.887569 3.408867 9 H 2.156971 1.088291 2.163417 3.420862 3.891658 10 C 3.792164 2.518039 1.479232 2.487062 3.773463 11 C 4.293920 3.787809 2.497306 1.496762 2.530099 12 H 3.408908 3.892774 3.422603 2.160745 1.089515 13 H 2.160510 3.411029 3.893824 3.408475 2.158113 14 H 4.870643 4.620320 3.448179 2.192798 2.695051 15 O 5.030043 4.302585 2.961935 2.438486 3.568763 16 S 4.997565 3.937022 2.756406 3.060720 4.334727 17 O 4.972445 4.043563 3.214871 3.599468 4.601779 18 H 4.040880 2.657254 2.156681 3.414637 4.572103 19 H 4.786107 4.150758 2.851162 2.167491 3.242814 6 7 8 9 10 6 C 0.000000 7 H 4.850083 0.000000 8 H 2.159808 5.313283 0.000000 9 H 3.410015 3.407614 2.480423 0.000000 10 C 4.282506 1.099423 4.671209 2.746234 0.000000 11 C 3.807242 2.934845 5.383001 4.658526 2.832240 12 H 2.158579 5.021051 4.307511 4.980997 4.643613 13 H 1.088393 5.925366 2.487899 4.306986 5.370133 14 H 4.088301 4.021492 5.943049 5.575137 3.921870 15 O 4.734766 3.015912 6.091671 5.002368 2.742097 16 S 5.158071 2.431672 5.945152 4.299922 1.885446 17 O 5.204412 3.576985 5.800227 4.326668 2.700040 18 H 4.821516 1.776309 4.733742 2.439257 1.100745 19 H 4.427921 2.570011 5.847980 4.911476 2.896567 11 12 13 14 15 11 C 0.000000 12 H 2.752499 0.000000 13 H 4.685295 2.484058 0.000000 14 H 1.103075 2.459277 4.778974 0.000000 15 O 1.436200 3.836434 5.649703 2.003301 0.000000 16 S 2.720493 4.927299 6.177497 3.579722 1.685762 17 O 3.630940 5.215960 6.140719 4.337361 2.604660 18 H 3.915546 5.525079 5.888719 4.993359 3.690881 19 H 1.113860 3.494491 5.324748 1.798376 2.051178 16 17 18 19 16 S 0.000000 17 O 1.455126 0.000000 18 H 2.454009 2.886667 0.000000 19 H 3.082969 4.275743 3.984270 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 2.817328 -0.949357 -0.201128 2 6 0 1.615880 -1.434474 0.322278 3 6 0 0.538810 -0.561646 0.532952 4 6 0 0.688207 0.812045 0.239683 5 6 0 1.882550 1.282261 -0.315888 6 6 0 2.948164 0.403629 -0.532206 7 1 0 -1.005556 -0.735921 2.035445 8 1 0 3.653004 -1.630485 -0.357994 9 1 0 1.516637 -2.491244 0.562619 10 6 0 -0.776279 -1.046330 1.005975 11 6 0 -0.456057 1.728927 0.540155 12 1 0 1.982873 2.333673 -0.583303 13 1 0 3.876435 0.771857 -0.965010 14 1 0 -0.321852 2.756855 0.163158 15 8 0 -1.678487 1.303380 -0.082134 16 16 0 -2.138641 -0.318349 -0.075191 17 8 0 -2.010227 -0.923118 -1.392443 18 1 0 -0.864658 -2.142554 0.959895 19 1 0 -0.660536 1.778977 1.633941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9462201 0.7753254 0.6493709 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 343.4317003583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.007899 0.008506 -0.009484 Ang= 1.72 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) = -0.743586013737E-01 A.U. after 17 cycles NFock= 16 Conv=0.90D-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 0.000234280 0.000040657 -0.000326411 2 6 -0.000420413 -0.000077873 0.000362049 3 6 -0.000059244 0.002373449 0.001313663 4 6 -0.000165969 -0.002106168 -0.000281335 5 6 -0.000512068 0.000181675 -0.000670097 6 6 0.000450920 0.000069549 0.000015829 7 1 -0.001603262 -0.000816296 -0.001628015 8 1 0.000104772 0.000071470 0.000153265 9 1 0.000179037 0.000040761 0.000395516 10 6 0.011210663 0.006234526 0.005603304 11 6 0.002254822 -0.001687950 -0.001602553 12 1 -0.000136288 -0.000087143 -0.000222539 13 1 -0.000015576 -0.000064940 -0.000188330 14 1 -0.000149703 0.001856609 0.002131028 15 8 -0.000126215 -0.001051909 -0.002173253 16 16 -0.008513671 -0.004676831 -0.003075209 17 8 -0.001365057 0.000119957 -0.000510737 18 1 0.000029130 -0.001154825 -0.000651356 19 1 -0.001396157 0.000735281 0.001355179 ------------------------------------------------------------------- Cartesian Forces: Max 0.011210663 RMS 0.002484712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010781622 RMS 0.001303155 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.39D-03 DEPred=-1.22D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-01 DXNew= 2.6568D+00 2.1784D+00 Trust test= 1.14D+00 RLast= 7.26D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.01047 0.01158 0.01675 0.01892 Eigenvalues --- 0.02079 0.02091 0.02115 0.02119 0.02124 Eigenvalues --- 0.02130 0.04036 0.06263 0.07020 0.07781 Eigenvalues --- 0.08904 0.10771 0.11562 0.12352 0.13156 Eigenvalues --- 0.14232 0.15999 0.16002 0.16004 0.16021 Eigenvalues --- 0.19841 0.21490 0.22003 0.22162 0.22814 Eigenvalues --- 0.23533 0.24091 0.24749 0.31268 0.31935 Eigenvalues --- 0.33142 0.33686 0.33887 0.34878 0.34906 Eigenvalues --- 0.34997 0.35016 0.37115 0.40466 0.42244 Eigenvalues --- 0.42376 0.44485 0.45883 0.45959 0.49253 Eigenvalues --- 0.55464 RFO step: Lambda=-1.21677231D-03 EMin= 1.68281208D-03 Quartic linear search produced a step of 0.37453. Iteration 1 RMS(Cart)= 0.04268442 RMS(Int)= 0.00165056 Iteration 2 RMS(Cart)= 0.00156419 RMS(Int)= 0.00096363 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00096363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64073 -0.00041 0.00109 -0.00018 0.00105 2.64178 R2 2.64380 -0.00026 -0.00047 -0.00030 -0.00045 2.64334 R3 2.05876 -0.00008 -0.00002 -0.00016 -0.00018 2.05858 R4 2.64986 0.00021 -0.00181 0.00068 -0.00132 2.64854 R5 2.05657 -0.00004 -0.00027 -0.00020 -0.00048 2.05609 R6 2.66937 -0.00143 0.00216 -0.00057 0.00161 2.67098 R7 2.79534 0.00126 -0.00166 0.00367 0.00174 2.79708 R8 2.64306 -0.00005 -0.00159 0.00111 -0.00060 2.64246 R9 2.82847 -0.00036 0.00107 0.00474 0.00641 2.83488 R10 2.64178 -0.00054 0.00111 -0.00024 0.00106 2.64284 R11 2.05888 -0.00009 0.00005 0.00008 0.00013 2.05901 R12 2.05676 -0.00008 -0.00007 -0.00012 -0.00018 2.05658 R13 2.07761 0.00123 -0.00008 0.00521 0.00513 2.08274 R14 3.56298 -0.01078 0.00679 -0.03299 -0.02679 3.53619 R15 2.08011 0.00098 -0.00644 -0.00153 -0.00797 2.07214 R16 2.08451 0.00219 0.00076 0.00928 0.01004 2.09455 R17 2.71402 -0.00170 0.00014 -0.00730 -0.00678 2.70724 R18 2.10489 -0.00164 -0.00097 -0.00687 -0.00784 2.09705 R19 3.18563 -0.00059 -0.00351 0.00227 -0.00148 3.18415 R20 2.74979 -0.00045 -0.00138 0.00158 0.00020 2.74999 A1 2.09991 0.00002 0.00049 -0.00028 0.00029 2.10019 A2 2.09022 0.00003 -0.00075 0.00003 -0.00077 2.08946 A3 2.09303 -0.00004 0.00026 0.00026 0.00049 2.09352 A4 2.09506 -0.00001 -0.00125 0.00107 -0.00062 2.09444 A5 2.09234 0.00004 0.00027 -0.00066 -0.00017 2.09217 A6 2.09578 -0.00002 0.00097 -0.00041 0.00078 2.09656 A7 2.08620 -0.00022 0.00104 -0.00021 0.00122 2.08743 A8 2.12582 -0.00053 0.00694 -0.00552 0.00323 2.12905 A9 2.07038 0.00075 -0.00801 0.00620 -0.00407 2.06631 A10 2.09407 0.00047 -0.00011 -0.00042 -0.00051 2.09356 A11 2.06370 -0.00009 -0.00437 0.00931 0.00363 2.06733 A12 2.12541 -0.00038 0.00449 -0.00889 -0.00312 2.12229 A13 2.09564 -0.00020 -0.00072 0.00118 0.00013 2.09577 A14 2.09504 0.00015 0.00058 0.00003 0.00077 2.09582 A15 2.09250 0.00005 0.00014 -0.00121 -0.00091 2.09158 A16 2.09430 -0.00004 0.00043 -0.00040 0.00016 2.09446 A17 2.09561 -0.00002 0.00026 0.00021 0.00041 2.09601 A18 2.09325 0.00006 -0.00070 0.00018 -0.00058 2.09267 A19 1.97395 -0.00060 0.00438 -0.00705 -0.00306 1.97089 A20 1.90976 -0.00136 -0.02008 -0.00317 -0.02581 1.88395 A21 1.96525 0.00018 0.01231 0.00564 0.01941 1.98467 A22 1.85172 0.00237 -0.00469 0.01125 0.00654 1.85826 A23 1.87930 -0.00064 -0.00178 -0.02089 -0.02306 1.85624 A24 1.87811 0.00023 0.00982 0.01569 0.02713 1.90524 A25 1.99240 -0.00012 0.00143 -0.01096 -0.00886 1.98354 A26 1.96299 -0.00169 -0.00151 0.00828 0.00449 1.96747 A27 1.94443 -0.00011 -0.00126 -0.00304 -0.00403 1.94040 A28 1.80450 0.00061 0.00126 -0.00897 -0.00683 1.79767 A29 1.89238 0.00045 -0.00066 0.00347 0.00264 1.89502 A30 1.85724 0.00104 0.00090 0.01246 0.01394 1.87117 A31 2.11250 -0.00030 0.00562 0.01682 0.01790 2.13040 A32 1.74829 0.00201 -0.01238 0.00086 -0.01686 1.73143 A33 1.87010 -0.00155 0.00621 0.00403 0.01140 1.88150 A34 1.95197 -0.00036 0.00461 -0.01535 -0.00998 1.94199 D1 -0.01306 -0.00003 -0.00018 0.00280 0.00256 -0.01050 D2 3.12470 -0.00017 -0.00041 0.00031 -0.00008 3.12463 D3 3.13590 0.00005 -0.00080 0.00149 0.00062 3.13652 D4 -0.00953 -0.00009 -0.00103 -0.00101 -0.00201 -0.01154 D5 0.02142 -0.00012 0.00164 -0.00958 -0.00800 0.01341 D6 -3.11231 -0.00009 0.00240 -0.00868 -0.00625 -3.11856 D7 -3.12755 -0.00020 0.00226 -0.00826 -0.00607 -3.13363 D8 0.02191 -0.00017 0.00302 -0.00736 -0.00431 0.01759 D9 -0.02372 0.00018 -0.00220 0.01276 0.01076 -0.01297 D10 3.07470 0.00005 -0.00310 0.02597 0.02293 3.09762 D11 3.12171 0.00032 -0.00197 0.01526 0.01340 3.13510 D12 -0.06306 0.00019 -0.00286 0.02847 0.02557 -0.03749 D13 0.05240 -0.00017 0.00317 -0.02174 -0.01874 0.03366 D14 -3.08856 -0.00041 0.00243 -0.01995 -0.01803 -3.10660 D15 -3.04739 -0.00002 0.00369 -0.03424 -0.03065 -3.07805 D16 0.09483 -0.00025 0.00295 -0.03245 -0.02994 0.06489 D17 1.92326 -0.00066 0.05877 -0.00519 0.05380 1.97706 D18 -2.29988 0.00103 0.04174 0.00238 0.04311 -2.25677 D19 -0.21217 0.00051 0.04885 0.02360 0.07196 -0.14021 D20 -1.26113 -0.00081 0.05809 0.00775 0.06596 -1.19517 D21 0.79892 0.00088 0.04106 0.01532 0.05526 0.85418 D22 2.88663 0.00036 0.04817 0.03654 0.08411 2.97074 D23 -0.04434 0.00003 -0.00170 0.01507 0.01342 -0.03092 D24 3.09436 0.00011 -0.00247 0.01430 0.01178 3.10613 D25 3.09660 0.00027 -0.00095 0.01323 0.01270 3.10929 D26 -0.04789 0.00035 -0.00172 0.01246 0.01105 -0.03684 D27 -3.00571 0.00150 -0.01007 0.07663 0.06707 -2.93865 D28 -0.95673 0.00098 -0.00851 0.06328 0.05525 -0.90148 D29 1.12681 0.00107 -0.00928 0.08277 0.07339 1.20020 D30 0.13652 0.00126 -0.01081 0.07845 0.06778 0.20430 D31 2.18551 0.00074 -0.00925 0.06510 0.05597 2.24147 D32 -2.01414 0.00083 -0.01002 0.08458 0.07411 -1.94003 D33 0.00746 0.00010 -0.00067 0.00056 -0.00003 0.00743 D34 3.14120 0.00007 -0.00142 -0.00034 -0.00178 3.13942 D35 -3.13124 0.00002 0.00010 0.00133 0.00161 -3.12963 D36 0.00249 -0.00001 -0.00065 0.00043 -0.00014 0.00235 D37 -0.84243 -0.00052 -0.07629 -0.01213 -0.08677 -0.92920 D38 1.19613 -0.00059 -0.07426 -0.02728 -0.10120 1.09493 D39 1.29252 -0.00059 -0.08604 -0.01564 -0.10095 1.19157 D40 -2.95211 -0.00066 -0.08401 -0.03080 -0.11538 -3.06749 D41 -2.98297 -0.00006 -0.08571 -0.02686 -0.11145 -3.09442 D42 -0.94442 -0.00014 -0.08368 -0.04201 -0.12588 -1.07029 D43 0.75455 -0.00027 -0.04411 -0.06141 -0.10596 0.64859 D44 2.91214 -0.00097 -0.04238 -0.07599 -0.11872 2.79342 D45 -1.37909 0.00020 -0.04223 -0.07109 -0.11327 -1.49236 D46 0.08794 0.00070 0.07684 0.03851 0.11523 0.20316 D47 -1.88851 0.00157 0.07434 0.03911 0.11436 -1.77415 Item Value Threshold Converged? Maximum Force 0.010782 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.225595 0.001800 NO RMS Displacement 0.042683 0.001200 NO Predicted change in Energy=-9.358544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.808378 -0.943930 0.396721 2 6 0 -1.619625 -1.520467 -0.060215 3 6 0 -0.562853 -0.703893 -0.485391 4 6 0 -0.713868 0.701268 -0.463468 5 6 0 -1.897449 1.268805 0.018572 6 6 0 -2.946085 0.447255 0.444369 7 1 0 0.930106 -1.103553 -1.997909 8 1 0 -3.628523 -1.583067 0.721616 9 1 0 -1.514793 -2.603276 -0.079233 10 6 0 0.733921 -1.265581 -0.925546 11 6 0 0.416404 1.549441 -0.966997 12 1 0 -2.003352 2.352131 0.067324 13 1 0 -3.865197 0.892038 0.820915 14 1 0 0.304275 2.626250 -0.729435 15 8 0 1.671359 1.215030 -0.362323 16 16 0 2.092789 -0.374993 0.002882 17 8 0 1.920073 -0.654528 1.420531 18 1 0 0.828165 -2.344496 -0.753980 19 1 0 0.541286 1.440630 -2.064275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397969 0.000000 3 C 2.424483 1.401547 0.000000 4 C 2.798852 2.432923 1.413422 0.000000 5 C 2.422598 2.804181 2.434474 1.398329 0.000000 6 C 1.398796 2.426114 2.805243 2.423114 1.398529 7 H 4.442521 3.229490 2.162491 2.883494 4.205870 8 H 1.089353 2.156582 3.410006 3.888164 3.409407 9 H 2.157156 1.088038 2.163055 3.421860 3.892171 10 C 3.794697 2.520505 1.480153 2.485578 3.773404 11 C 4.298354 3.793680 2.503678 1.500152 2.530616 12 H 3.408898 3.893652 3.423421 2.160986 1.089582 13 H 2.160460 3.411621 3.893444 3.408359 2.158180 14 H 4.868574 4.620011 3.449829 2.193834 2.692538 15 O 5.030437 4.290080 2.947730 2.442026 3.589480 16 S 4.949771 3.885629 2.720114 3.041898 4.315590 17 O 4.846668 3.933437 3.130479 3.510737 4.498685 18 H 4.063267 2.674325 2.167637 3.426214 4.591487 19 H 4.791959 4.177785 2.882876 2.164406 3.211729 6 7 8 9 10 6 C 0.000000 7 H 4.836795 0.000000 8 H 2.159814 5.329807 0.000000 9 H 3.410058 3.450799 2.479927 0.000000 10 C 4.284030 1.102136 4.673848 2.749979 0.000000 11 C 3.809606 2.892239 5.387528 4.665051 2.833175 12 H 2.158578 4.981176 4.307559 4.981588 4.643952 13 H 1.088295 5.909576 2.488377 4.307190 5.371902 14 H 4.085421 3.988999 5.940605 5.574917 3.920382 15 O 4.749844 2.932648 6.090403 4.981080 2.710985 16 S 5.124573 2.426066 5.891471 4.241065 1.871269 17 O 5.083927 3.587114 5.669002 4.224360 2.698966 18 H 4.845088 1.760026 4.755967 2.451877 1.096529 19 H 4.409290 2.574578 5.855872 4.951870 2.942344 11 12 13 14 15 11 C 0.000000 12 H 2.751245 0.000000 13 H 4.686248 2.483191 0.000000 14 H 1.108388 2.456645 4.774471 0.000000 15 O 1.432611 3.870542 5.670787 1.998808 0.000000 16 S 2.730271 4.921354 6.145905 3.569667 1.684977 17 O 3.580334 5.124883 6.018368 4.242247 2.595317 18 H 3.921438 5.545298 5.914651 4.998337 3.678940 19 H 1.109709 3.442344 5.295505 1.801018 2.055384 16 17 18 19 16 S 0.000000 17 O 1.455232 0.000000 18 H 2.459890 2.962559 0.000000 19 H 3.158605 4.293555 4.015763 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 2.796145 -0.947756 -0.189239 2 6 0 1.591637 -1.428276 0.332850 3 6 0 0.518881 -0.550899 0.541986 4 6 0 0.669273 0.820978 0.236867 5 6 0 1.869564 1.287485 -0.308109 6 6 0 2.934218 0.405041 -0.517125 7 1 0 -1.029390 -0.643903 2.048829 8 1 0 3.628510 -1.632921 -0.345468 9 1 0 1.487197 -2.484900 0.570472 10 6 0 -0.792958 -1.021274 1.040664 11 6 0 -0.479901 1.744755 0.513438 12 1 0 1.976189 2.338511 -0.574875 13 1 0 3.866385 0.770825 -0.943331 14 1 0 -0.359964 2.750631 0.063601 15 8 0 -1.710969 1.282305 -0.054882 16 16 0 -2.116886 -0.352421 -0.100167 17 8 0 -1.890841 -0.915988 -1.422663 18 1 0 -0.879671 -2.113186 1.091498 19 1 0 -0.645756 1.862824 1.604312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9339785 0.7884634 0.6605399 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 344.1361463192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003871 0.004676 -0.002973 Ang= 0.77 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) = -0.754741603982E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-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 0.000327287 0.000074028 -0.000355548 2 6 -0.000467478 0.000161915 0.000470266 3 6 -0.001053050 0.002033354 -0.000324387 4 6 0.000677575 -0.001766176 -0.000614391 5 6 -0.000383379 0.000017050 -0.000226254 6 6 0.000696776 0.000001161 -0.000082855 7 1 -0.001694401 -0.000178980 -0.001306513 8 1 0.000071118 0.000092431 0.000177379 9 1 0.000152146 -0.000045029 0.000187609 10 6 0.009011695 0.006221114 0.003616586 11 6 -0.002116007 0.000417936 0.001391979 12 1 -0.000081370 -0.000168364 -0.000154598 13 1 -0.000062902 -0.000074076 -0.000197845 14 1 -0.000218407 0.000002591 0.001087318 15 8 0.002048423 -0.001196047 -0.002472892 16 16 -0.005787952 -0.002425235 -0.002381781 17 8 -0.001008907 -0.000773921 -0.000382618 18 1 -0.000409909 -0.002348730 0.001274917 19 1 0.000298741 -0.000045023 0.000293628 ------------------------------------------------------------------- Cartesian Forces: Max 0.009011695 RMS 0.001975211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007732820 RMS 0.000980249 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 Update second derivatives using D2CorX and points 14 15 DE= -1.12D-03 DEPred=-9.36D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 3.6635D+00 1.3216D+00 Trust test= 1.19D+00 RLast= 4.41D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00714 0.01227 0.01660 0.01789 Eigenvalues --- 0.02069 0.02089 0.02110 0.02118 0.02119 Eigenvalues --- 0.02130 0.04162 0.06314 0.06683 0.07752 Eigenvalues --- 0.08968 0.10777 0.11537 0.12454 0.12863 Eigenvalues --- 0.14477 0.15999 0.16002 0.16004 0.16021 Eigenvalues --- 0.19930 0.21774 0.22004 0.22448 0.22773 Eigenvalues --- 0.23321 0.23889 0.24733 0.31315 0.31568 Eigenvalues --- 0.33033 0.33693 0.34165 0.34880 0.34907 Eigenvalues --- 0.34997 0.35016 0.37250 0.40438 0.40809 Eigenvalues --- 0.42315 0.44416 0.45871 0.45938 0.48231 Eigenvalues --- 0.49342 RFO step: Lambda=-6.35673521D-04 EMin= 2.22172957D-03 Quartic linear search produced a step of 0.70403. Iteration 1 RMS(Cart)= 0.03753500 RMS(Int)= 0.00138512 Iteration 2 RMS(Cart)= 0.00149905 RMS(Int)= 0.00064757 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00064757 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64178 -0.00059 0.00074 -0.00163 -0.00077 2.64101 R2 2.64334 -0.00042 -0.00032 -0.00091 -0.00098 2.64236 R3 2.05858 -0.00005 -0.00013 -0.00009 -0.00022 2.05836 R4 2.64854 0.00007 -0.00093 0.00115 0.00010 2.64864 R5 2.05609 0.00006 -0.00034 0.00036 0.00002 2.05612 R6 2.67098 -0.00193 0.00114 -0.00538 -0.00430 2.66668 R7 2.79708 0.00078 0.00122 0.00276 0.00407 2.80115 R8 2.64246 -0.00020 -0.00042 0.00064 0.00010 2.64256 R9 2.83488 -0.00116 0.00451 -0.00196 0.00267 2.83754 R10 2.64284 -0.00067 0.00074 -0.00179 -0.00092 2.64191 R11 2.05901 -0.00017 0.00009 -0.00039 -0.00030 2.05871 R12 2.05658 -0.00005 -0.00013 -0.00004 -0.00017 2.05641 R13 2.08274 0.00094 0.00361 -0.00055 0.00306 2.08580 R14 3.53619 -0.00773 -0.01886 -0.02188 -0.04067 3.49551 R15 2.07214 0.00248 -0.00561 0.00847 0.00286 2.07500 R16 2.09455 0.00026 0.00707 0.00129 0.00836 2.10291 R17 2.70724 0.00044 -0.00477 0.00035 -0.00461 2.70263 R18 2.09705 -0.00025 -0.00552 -0.00143 -0.00695 2.09010 R19 3.18415 -0.00050 -0.00104 -0.00060 -0.00189 3.18225 R20 2.74999 -0.00010 0.00014 0.00194 0.00208 2.75207 A1 2.10019 -0.00010 0.00020 -0.00111 -0.00087 2.09932 A2 2.08946 0.00012 -0.00054 0.00113 0.00057 2.09002 A3 2.09352 -0.00003 0.00035 -0.00002 0.00030 2.09382 A4 2.09444 -0.00010 -0.00044 0.00132 0.00055 2.09499 A5 2.09217 0.00012 -0.00012 -0.00014 -0.00010 2.09207 A6 2.09656 -0.00002 0.00055 -0.00117 -0.00046 2.09610 A7 2.08743 0.00005 0.00086 -0.00033 0.00057 2.08800 A8 2.12905 -0.00019 0.00228 -0.00798 -0.00458 2.12447 A9 2.06631 0.00013 -0.00287 0.00802 0.00394 2.07024 A10 2.09356 0.00029 -0.00036 -0.00013 -0.00045 2.09311 A11 2.06733 -0.00004 0.00256 0.00860 0.01000 2.07733 A12 2.12229 -0.00025 -0.00220 -0.00848 -0.00958 2.11271 A13 2.09577 -0.00017 0.00009 0.00111 0.00088 2.09665 A14 2.09582 0.00012 0.00054 -0.00029 0.00041 2.09623 A15 2.09158 0.00005 -0.00064 -0.00081 -0.00129 2.09029 A16 2.09446 0.00002 0.00011 -0.00040 -0.00025 2.09421 A17 2.09601 -0.00007 0.00029 -0.00029 -0.00003 2.09599 A18 2.09267 0.00005 -0.00041 0.00069 0.00026 2.09294 A19 1.97089 -0.00126 -0.00216 -0.00493 -0.00746 1.96343 A20 1.88395 0.00023 -0.01817 0.01154 -0.00713 1.87682 A21 1.98467 -0.00057 0.01367 -0.01435 0.00000 1.98467 A22 1.85826 0.00168 0.00460 0.01470 0.01910 1.87736 A23 1.85624 0.00039 -0.01623 0.00023 -0.01622 1.84002 A24 1.90524 -0.00030 0.01910 -0.00565 0.01386 1.91909 A25 1.98354 -0.00035 -0.00624 -0.00647 -0.01211 1.97143 A26 1.96747 -0.00015 0.00316 0.01350 0.01414 1.98161 A27 1.94040 0.00020 -0.00284 -0.00193 -0.00434 1.93605 A28 1.79767 0.00052 -0.00481 -0.00345 -0.00732 1.79035 A29 1.89502 0.00047 0.00186 0.00502 0.00666 1.90169 A30 1.87117 -0.00068 0.00981 -0.00690 0.00361 1.87478 A31 2.13040 -0.00088 0.01260 0.00465 0.01348 2.14388 A32 1.73143 0.00106 -0.01187 0.00850 -0.00605 1.72538 A33 1.88150 -0.00169 0.00802 -0.01211 -0.00334 1.87816 A34 1.94199 0.00028 -0.00703 -0.00116 -0.00808 1.93391 D1 -0.01050 -0.00005 0.00180 -0.00157 0.00021 -0.01029 D2 3.12463 -0.00009 -0.00005 -0.00136 -0.00136 3.12327 D3 3.13652 0.00002 0.00044 0.00033 0.00074 3.13726 D4 -0.01154 -0.00002 -0.00141 0.00055 -0.00083 -0.01236 D5 0.01341 -0.00012 -0.00564 -0.00690 -0.01257 0.00084 D6 -3.11856 -0.00009 -0.00440 -0.00681 -0.01119 -3.12974 D7 -3.13363 -0.00019 -0.00427 -0.00881 -0.01310 3.13646 D8 0.01759 -0.00016 -0.00304 -0.00871 -0.01172 0.00588 D9 -0.01297 0.00022 0.00757 0.01398 0.02164 0.00867 D10 3.09762 -0.00001 0.01614 0.00276 0.01903 3.11666 D11 3.13510 0.00026 0.00943 0.01375 0.02321 -3.12487 D12 -0.03749 0.00003 0.01800 0.00254 0.02061 -0.01688 D13 0.03366 -0.00022 -0.01319 -0.01809 -0.03134 0.00232 D14 -3.10660 -0.00042 -0.01270 -0.01100 -0.02396 -3.13055 D15 -3.07805 0.00001 -0.02158 -0.00700 -0.02867 -3.10671 D16 0.06489 -0.00018 -0.02108 0.00009 -0.02128 0.04360 D17 1.97706 -0.00071 0.03788 -0.03631 0.00160 1.97866 D18 -2.25677 0.00077 0.03035 -0.01363 0.01618 -2.24058 D19 -0.14021 0.00018 0.05066 -0.02187 0.02869 -0.11152 D20 -1.19517 -0.00095 0.04644 -0.04753 -0.00104 -1.19621 D21 0.85418 0.00053 0.03891 -0.02485 0.01355 0.86773 D22 2.97074 -0.00006 0.05922 -0.03310 0.02605 2.99679 D23 -0.03092 0.00005 0.00945 0.00971 0.01916 -0.01176 D24 3.10613 0.00010 0.00829 0.01089 0.01912 3.12525 D25 3.10929 0.00026 0.00894 0.00240 0.01164 3.12093 D26 -0.03684 0.00030 0.00778 0.00358 0.01160 -0.02524 D27 -2.93865 0.00076 0.04722 0.03945 0.08718 -2.85147 D28 -0.90148 0.00108 0.03890 0.03999 0.07917 -0.82231 D29 1.20020 0.00024 0.05167 0.03912 0.09062 1.29082 D30 0.20430 0.00056 0.04772 0.04666 0.09464 0.29894 D31 2.24147 0.00088 0.03940 0.04720 0.08663 2.32811 D32 -1.94003 0.00004 0.05217 0.04633 0.09808 -1.84195 D33 0.00743 0.00011 -0.00002 0.00275 0.00277 0.01021 D34 3.13942 0.00008 -0.00125 0.00265 0.00139 3.14081 D35 -3.12963 0.00006 0.00113 0.00157 0.00281 -3.12682 D36 0.00235 0.00003 -0.00010 0.00147 0.00143 0.00378 D37 -0.92920 -0.00016 -0.06109 0.01797 -0.04186 -0.97106 D38 1.09493 0.00005 -0.07125 0.01632 -0.05445 1.04048 D39 1.19157 -0.00058 -0.07107 0.02667 -0.04392 1.14765 D40 -3.06749 -0.00037 -0.08123 0.02502 -0.05652 -3.12400 D41 -3.09442 0.00059 -0.07847 0.03180 -0.04595 -3.14037 D42 -1.07029 0.00080 -0.08862 0.03015 -0.05854 -1.12883 D43 0.64859 -0.00046 -0.07460 -0.04537 -0.12010 0.52849 D44 2.79342 -0.00063 -0.08358 -0.04810 -0.13192 2.66151 D45 -1.49236 -0.00015 -0.07975 -0.04674 -0.12631 -1.61868 D46 0.20316 0.00054 0.08112 0.01858 0.10022 0.30339 D47 -1.77415 0.00182 0.08051 0.02842 0.10963 -1.66453 Item Value Threshold Converged? Maximum Force 0.007733 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.185520 0.001800 NO RMS Displacement 0.037521 0.001200 NO Predicted change in Energy=-6.113139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798161 -0.944592 0.406725 2 6 0 -1.604884 -1.520539 -0.037740 3 6 0 -0.554131 -0.704901 -0.479474 4 6 0 -0.705245 0.698029 -0.462390 5 6 0 -1.898018 1.265684 -0.003558 6 6 0 -2.946122 0.445713 0.424979 7 1 0 0.917616 -1.115860 -2.006757 8 1 0 -3.613231 -1.582976 0.745197 9 1 0 -1.490783 -2.602580 -0.033002 10 6 0 0.738443 -1.274289 -0.929224 11 6 0 0.423773 1.558355 -0.952135 12 1 0 -2.012153 2.348730 0.025212 13 1 0 -3.872548 0.891161 0.782060 14 1 0 0.331272 2.619880 -0.631262 15 8 0 1.698603 1.183133 -0.423548 16 16 0 2.083051 -0.402208 -0.005610 17 8 0 1.861297 -0.630801 1.415474 18 1 0 0.820656 -2.358446 -0.775784 19 1 0 0.498825 1.521570 -2.055005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397560 0.000000 3 C 2.424556 1.401599 0.000000 4 C 2.798904 2.431404 1.411148 0.000000 5 C 2.421551 2.801810 2.432228 1.398380 0.000000 6 C 1.398275 2.424701 2.804206 2.423348 1.398041 7 H 4.434099 3.225493 2.160445 2.882524 4.196708 8 H 1.089236 2.156466 3.410122 3.888140 3.408438 9 H 2.156739 1.088050 2.162832 3.419863 3.889752 10 C 3.794869 2.519239 1.482304 2.488415 3.776142 11 C 4.300245 3.798836 2.510384 1.501563 2.525108 12 H 3.407247 3.891153 3.421286 2.161152 1.089423 13 H 2.159901 3.410376 3.892399 3.408484 2.157830 14 H 4.855536 4.609126 3.444001 2.190068 2.682833 15 O 5.043556 4.286224 2.939831 2.452615 3.622001 16 S 4.928532 3.853902 2.696460 3.032122 4.316339 17 O 4.777717 3.862366 3.070930 3.446636 4.443282 18 H 4.061176 2.670214 2.170726 3.430544 4.595850 19 H 4.797102 4.213002 2.923728 2.159728 3.165244 6 7 8 9 10 6 C 0.000000 7 H 4.824969 0.000000 8 H 2.159433 5.321656 0.000000 9 H 3.408790 3.450570 2.479914 0.000000 10 C 4.285824 1.103758 4.672905 2.745363 0.000000 11 C 3.806653 2.916768 5.389461 4.671585 2.850160 12 H 2.157217 4.971502 4.305826 4.979024 4.647902 13 H 1.088207 5.895024 2.487962 4.306200 5.373909 14 H 4.072341 4.023872 5.926022 5.563442 3.926719 15 O 4.778834 2.898597 6.101877 4.965514 2.686361 16 S 5.118296 2.423247 5.865624 4.196984 1.849746 17 O 5.025061 3.582943 5.596996 4.149991 2.678150 18 H 4.847036 1.751775 4.751220 2.440098 1.098043 19 H 4.378978 2.670909 5.864157 5.005562 3.023512 11 12 13 14 15 11 C 0.000000 12 H 2.741101 0.000000 13 H 4.680913 2.481611 0.000000 14 H 1.112813 2.448698 4.760047 0.000000 15 O 1.430171 3.915318 5.707579 1.994237 0.000000 16 S 2.737320 4.933488 6.145110 3.548688 1.683977 17 O 3.530503 5.080753 5.966117 4.134856 2.588209 18 H 3.940805 5.551928 5.917177 5.004410 3.665739 19 H 1.106032 3.364002 5.249310 1.805936 2.053207 16 17 18 19 16 S 0.000000 17 O 1.456334 0.000000 18 H 2.452280 2.978137 0.000000 19 H 3.226563 4.305026 4.098110 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 2.786201 -0.949160 -0.180435 2 6 0 1.573888 -1.427252 0.324439 3 6 0 0.505529 -0.545100 0.536322 4 6 0 0.658711 0.823244 0.227277 5 6 0 1.871146 1.290171 -0.289875 6 6 0 2.936272 0.406574 -0.488068 7 1 0 -1.032558 -0.633793 2.050900 8 1 0 3.614738 -1.638117 -0.339498 9 1 0 1.458979 -2.486412 0.545417 10 6 0 -0.806211 -1.016491 1.040657 11 6 0 -0.489907 1.758623 0.473112 12 1 0 1.987567 2.343179 -0.543773 13 1 0 3.878005 0.773532 -0.891399 14 1 0 -0.382242 2.728234 -0.062252 15 8 0 -1.740580 1.268800 -0.018088 16 16 0 -2.107877 -0.372339 -0.104897 17 8 0 -1.823916 -0.896376 -1.433678 18 1 0 -0.882708 -2.109109 1.118322 19 1 0 -0.613555 1.956857 1.554187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400032 0.7954927 0.6645145 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 344.6131661927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000458 0.002808 -0.001226 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) = -0.762274294194E-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 0.000238052 -0.000427090 -0.000182771 2 6 -0.000645688 -0.000179963 0.000168421 3 6 -0.000966897 0.000307673 -0.000097420 4 6 0.001280070 -0.000593211 -0.001279095 5 6 -0.000725002 0.000343248 0.000236038 6 6 0.000395721 0.000377254 0.000003430 7 1 -0.001243841 0.000510900 -0.001082547 8 1 -0.000000477 0.000038136 0.000091691 9 1 0.000028949 -0.000092391 -0.000068918 10 6 0.004556724 0.003333020 0.000521410 11 6 -0.003971908 0.002366174 0.003843244 12 1 0.000016082 -0.000050046 0.000011317 13 1 -0.000105168 -0.000014320 -0.000097499 14 1 -0.000349436 -0.001107393 -0.000233319 15 8 0.003069922 -0.001674656 -0.002707818 16 16 -0.002288572 0.000410564 -0.000070586 17 8 -0.000177385 -0.001125131 0.000191084 18 1 -0.000459168 -0.002062363 0.001861248 19 1 0.001348023 -0.000360406 -0.001107911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556724 RMS 0.001429903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002443558 RMS 0.000618432 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -7.53D-04 DEPred=-6.11D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 3.6635D+00 1.1438D+00 Trust test= 1.23D+00 RLast= 3.81D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00206 0.00586 0.01266 0.01650 0.01754 Eigenvalues --- 0.02075 0.02091 0.02112 0.02117 0.02119 Eigenvalues --- 0.02130 0.04161 0.06251 0.06773 0.07740 Eigenvalues --- 0.09024 0.10957 0.11641 0.12441 0.12693 Eigenvalues --- 0.14444 0.15999 0.16001 0.16002 0.16020 Eigenvalues --- 0.20089 0.21999 0.22065 0.22334 0.22852 Eigenvalues --- 0.23740 0.24185 0.24754 0.31481 0.31699 Eigenvalues --- 0.32982 0.33694 0.34172 0.34879 0.34904 Eigenvalues --- 0.35000 0.35009 0.35858 0.39654 0.40537 Eigenvalues --- 0.42315 0.44276 0.45734 0.45899 0.47060 Eigenvalues --- 0.49636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.03493351D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.55318 -0.55318 Iteration 1 RMS(Cart)= 0.02963912 RMS(Int)= 0.00131880 Iteration 2 RMS(Cart)= 0.00137839 RMS(Int)= 0.00068935 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00068934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64101 -0.00028 -0.00043 -0.00040 -0.00071 2.64029 R2 2.64236 0.00035 -0.00054 0.00087 0.00053 2.64289 R3 2.05836 0.00001 -0.00012 0.00009 -0.00003 2.05833 R4 2.64864 0.00044 0.00005 0.00101 0.00098 2.64961 R5 2.05612 0.00009 0.00001 0.00025 0.00027 2.05638 R6 2.66668 -0.00050 -0.00238 0.00111 -0.00127 2.66542 R7 2.80115 0.00061 0.00225 0.00113 0.00370 2.80485 R8 2.64256 0.00056 0.00005 0.00196 0.00189 2.64445 R9 2.83754 -0.00079 0.00148 -0.00090 0.00046 2.83800 R10 2.64191 -0.00022 -0.00051 -0.00011 -0.00053 2.64138 R11 2.05871 -0.00005 -0.00017 0.00003 -0.00013 2.05858 R12 2.05641 0.00005 -0.00009 0.00027 0.00018 2.05659 R13 2.08580 0.00093 0.00169 0.00058 0.00228 2.08808 R14 3.49551 -0.00244 -0.02250 0.00027 -0.02189 3.47362 R15 2.07500 0.00226 0.00158 0.00455 0.00614 2.08114 R16 2.10291 -0.00109 0.00463 -0.00455 0.00008 2.10299 R17 2.70263 0.00186 -0.00255 0.00656 0.00353 2.70616 R18 2.09010 0.00121 -0.00384 0.00462 0.00078 2.09088 R19 3.18225 -0.00044 -0.00105 -0.00567 -0.00702 3.17523 R20 2.75207 0.00039 0.00115 0.00116 0.00231 2.75438 A1 2.09932 0.00000 -0.00048 -0.00021 -0.00063 2.09869 A2 2.09002 0.00005 0.00031 0.00024 0.00052 2.09054 A3 2.09382 -0.00005 0.00017 -0.00004 0.00010 2.09392 A4 2.09499 -0.00016 0.00030 -0.00011 -0.00004 2.09495 A5 2.09207 0.00013 -0.00005 0.00026 0.00032 2.09239 A6 2.09610 0.00004 -0.00025 -0.00015 -0.00028 2.09581 A7 2.08800 0.00022 0.00032 0.00098 0.00129 2.08928 A8 2.12447 0.00029 -0.00253 -0.00052 -0.00220 2.12227 A9 2.07024 -0.00051 0.00218 -0.00062 0.00069 2.07093 A10 2.09311 -0.00004 -0.00025 -0.00157 -0.00164 2.09147 A11 2.07733 0.00007 0.00553 0.00495 0.00922 2.08655 A12 2.11271 -0.00002 -0.00530 -0.00337 -0.00761 2.10510 A13 2.09665 -0.00016 0.00049 0.00040 0.00060 2.09725 A14 2.09623 0.00007 0.00023 -0.00019 0.00018 2.09642 A15 2.09029 0.00008 -0.00071 -0.00021 -0.00078 2.08951 A16 2.09421 0.00014 -0.00014 0.00049 0.00039 2.09460 A17 2.09599 -0.00010 -0.00002 -0.00029 -0.00033 2.09566 A18 2.09294 -0.00003 0.00015 -0.00017 -0.00005 2.09289 A19 1.96343 -0.00132 -0.00413 -0.00151 -0.00589 1.95754 A20 1.87682 0.00104 -0.00394 -0.00241 -0.00655 1.87028 A21 1.98467 -0.00080 0.00000 -0.00661 -0.00625 1.97842 A22 1.87736 0.00074 0.01057 0.00430 0.01468 1.89204 A23 1.84002 0.00090 -0.00897 0.01149 0.00233 1.84236 A24 1.91909 -0.00053 0.00766 -0.00474 0.00314 1.92223 A25 1.97143 -0.00021 -0.00670 0.00175 -0.00437 1.96706 A26 1.98161 0.00057 0.00782 0.01051 0.01539 1.99700 A27 1.93605 0.00041 -0.00240 -0.00050 -0.00218 1.93387 A28 1.79035 0.00058 -0.00405 0.00606 0.00319 1.79354 A29 1.90169 0.00018 0.00369 0.00102 0.00449 1.90618 A30 1.87478 -0.00161 0.00200 -0.01964 -0.01692 1.85787 A31 2.14388 -0.00051 0.00746 0.00138 0.00436 2.14824 A32 1.72538 0.00002 -0.00335 -0.00610 -0.01205 1.71333 A33 1.87816 -0.00075 -0.00185 -0.00401 -0.00523 1.87293 A34 1.93391 0.00089 -0.00447 0.01308 0.00880 1.94271 D1 -0.01029 -0.00001 0.00012 -0.00121 -0.00113 -0.01142 D2 3.12327 0.00002 -0.00075 -0.00056 -0.00132 3.12195 D3 3.13726 0.00001 0.00041 0.00087 0.00127 3.13853 D4 -0.01236 0.00004 -0.00046 0.00152 0.00108 -0.01129 D5 0.00084 -0.00001 -0.00695 0.00373 -0.00323 -0.00239 D6 -3.12974 -0.00004 -0.00619 0.00083 -0.00532 -3.13506 D7 3.13646 -0.00003 -0.00725 0.00165 -0.00563 3.13083 D8 0.00588 -0.00007 -0.00648 -0.00126 -0.00772 -0.00184 D9 0.00867 0.00002 0.01197 -0.00484 0.00719 0.01586 D10 3.11666 0.00000 0.01053 -0.01055 -0.00002 3.11664 D11 -3.12487 -0.00001 0.01284 -0.00550 0.00738 -3.11749 D12 -0.01688 -0.00003 0.01140 -0.01120 0.00017 -0.01671 D13 0.00232 0.00000 -0.01734 0.00841 -0.00893 -0.00661 D14 -3.13055 -0.00012 -0.01325 0.00829 -0.00520 -3.13576 D15 -3.10671 0.00000 -0.01586 0.01393 -0.00187 -3.10859 D16 0.04360 -0.00013 -0.01177 0.01381 0.00185 0.04545 D17 1.97866 -0.00056 0.00088 -0.00635 -0.00544 1.97322 D18 -2.24058 0.00025 0.00895 -0.00349 0.00498 -2.23560 D19 -0.11152 -0.00019 0.01587 -0.01550 0.00033 -0.11119 D20 -1.19621 -0.00056 -0.00058 -0.01197 -0.01256 -1.20877 D21 0.86773 0.00025 0.00749 -0.00911 -0.00214 0.86559 D22 2.99679 -0.00019 0.01441 -0.02112 -0.00679 2.99000 D23 -0.01176 -0.00002 0.01060 -0.00593 0.00461 -0.00715 D24 3.12525 -0.00003 0.01058 -0.00556 0.00493 3.13018 D25 3.12093 0.00010 0.00644 -0.00577 0.00094 3.12187 D26 -0.02524 0.00010 0.00641 -0.00539 0.00125 -0.02399 D27 -2.85147 -0.00001 0.04822 0.01078 0.05966 -2.79181 D28 -0.82231 0.00099 0.04380 0.02702 0.07138 -0.75093 D29 1.29082 -0.00040 0.05013 0.00855 0.05860 1.34941 D30 0.29894 -0.00013 0.05235 0.01065 0.06338 0.36233 D31 2.32811 0.00086 0.04792 0.02689 0.07509 2.40320 D32 -1.84195 -0.00053 0.05426 0.00842 0.06231 -1.77964 D33 0.01021 0.00003 0.00153 -0.00013 0.00147 0.01168 D34 3.14081 0.00006 0.00077 0.00277 0.00356 -3.13882 D35 -3.12682 0.00003 0.00156 -0.00050 0.00116 -3.12566 D36 0.00378 0.00006 0.00079 0.00240 0.00324 0.00703 D37 -0.97106 -0.00022 -0.02315 -0.03050 -0.05272 -1.02378 D38 1.04048 0.00052 -0.03012 -0.02002 -0.04979 0.99069 D39 1.14765 -0.00079 -0.02430 -0.03123 -0.05521 1.09244 D40 -3.12400 -0.00005 -0.03126 -0.02076 -0.05227 3.10691 D41 -3.14037 0.00041 -0.02542 -0.01777 -0.04271 3.10011 D42 -1.12883 0.00115 -0.03238 -0.00729 -0.03977 -1.16860 D43 0.52849 -0.00076 -0.06644 -0.07749 -0.14399 0.38450 D44 2.66151 -0.00032 -0.07297 -0.06574 -0.13877 2.52274 D45 -1.61868 -0.00049 -0.06987 -0.06955 -0.13893 -1.75760 D46 0.30339 0.00040 0.05544 0.07282 0.12834 0.43173 D47 -1.66453 0.00094 0.06064 0.07592 0.13713 -1.52739 Item Value Threshold Converged? Maximum Force 0.002444 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.150137 0.001800 NO RMS Displacement 0.029587 0.001200 NO Predicted change in Energy=-3.064501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793250 -0.947337 0.406947 2 6 0 -1.599606 -1.523562 -0.034975 3 6 0 -0.549448 -0.708183 -0.480230 4 6 0 -0.697258 0.694402 -0.461462 5 6 0 -1.892560 1.262406 -0.006603 6 6 0 -2.941577 0.443268 0.420370 7 1 0 0.915872 -1.130237 -2.008582 8 1 0 -3.607444 -1.584758 0.749270 9 1 0 -1.483823 -2.605536 -0.025697 10 6 0 0.744425 -1.281621 -0.927550 11 6 0 0.426950 1.564208 -0.946241 12 1 0 -2.007783 2.345325 0.019883 13 1 0 -3.870344 0.889281 0.770892 14 1 0 0.355931 2.608416 -0.568050 15 8 0 1.725682 1.154865 -0.502997 16 16 0 2.072465 -0.410951 -0.001765 17 8 0 1.796967 -0.585604 1.418822 18 1 0 0.819483 -2.368393 -0.765891 19 1 0 0.463572 1.579074 -2.051979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397182 0.000000 3 C 2.424650 1.402115 0.000000 4 C 2.800469 2.432178 1.410477 0.000000 5 C 2.421824 2.801472 2.431356 1.399383 0.000000 6 C 1.398557 2.424179 2.803426 2.424389 1.397759 7 H 4.430104 3.221406 2.158970 2.885321 4.197612 8 H 1.089221 2.156432 3.410483 3.889682 3.408595 9 H 2.156712 1.088191 2.163239 3.420259 3.889526 10 C 3.795758 2.519863 1.484262 2.490051 3.778082 11 C 4.302170 3.804164 2.516800 1.501805 2.520740 12 H 3.407110 3.890746 3.420638 2.162109 1.089353 13 H 2.160035 3.409910 3.891728 3.409567 2.157626 14 H 4.848849 4.602340 3.439078 2.187240 2.680051 15 O 5.066360 4.295411 2.940695 2.466656 3.653717 16 S 4.912224 3.837071 2.681735 3.017365 4.303669 17 O 4.714323 3.811824 3.021107 3.375654 4.365729 18 H 4.055465 2.664577 2.170685 3.431311 4.595041 19 H 4.799579 4.236904 2.954344 2.158683 3.136112 6 7 8 9 10 6 C 0.000000 7 H 4.822410 0.000000 8 H 2.159732 5.317210 0.000000 9 H 3.408699 3.444833 2.480389 0.000000 10 C 4.287043 1.104962 4.673584 2.744300 0.000000 11 C 3.804091 2.937286 5.391390 4.678165 2.863544 12 H 2.156428 4.974129 4.305401 4.978719 4.650486 13 H 1.088302 5.891671 2.488062 4.306249 5.375278 14 H 4.066743 4.045516 5.918309 5.555550 3.925883 15 O 4.810643 2.853818 6.125026 4.966826 2.660747 16 S 5.103773 2.425365 5.848354 4.178991 1.838161 17 O 4.950685 3.580511 5.536630 4.114650 2.664160 18 H 4.843369 1.756873 4.744205 2.430914 1.101291 19 H 4.358624 2.747149 5.867708 5.040747 3.086551 11 12 13 14 15 11 C 0.000000 12 H 2.733398 0.000000 13 H 4.676624 2.480567 0.000000 14 H 1.112854 2.449903 4.754954 0.000000 15 O 1.432038 3.953398 5.745331 1.998315 0.000000 16 S 2.738797 4.924017 6.132257 3.519055 1.680259 17 O 3.477379 5.002349 5.891817 4.028152 2.593781 18 H 3.956256 5.552478 5.913427 5.002265 3.647419 19 H 1.106444 3.314717 5.217973 1.809193 2.042602 16 17 18 19 16 S 0.000000 17 O 1.457557 0.000000 18 H 2.446515 2.984424 0.000000 19 H 3.279041 4.302352 4.166917 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 2.785837 -0.935776 -0.166166 2 6 0 1.573235 -1.420177 0.330896 3 6 0 0.498816 -0.543194 0.536928 4 6 0 0.642405 0.824199 0.222183 5 6 0 1.857352 1.297803 -0.285631 6 6 0 2.929712 0.421083 -0.473079 7 1 0 -1.041141 -0.646281 2.046583 8 1 0 3.618712 -1.620211 -0.321952 9 1 0 1.461923 -2.480162 0.550445 10 6 0 -0.814169 -1.025163 1.033729 11 6 0 -0.508179 1.761783 0.451332 12 1 0 1.969928 2.350974 -0.540284 13 1 0 3.873578 0.794264 -0.865831 14 1 0 -0.421648 2.700527 -0.140036 15 8 0 -1.781115 1.247518 0.044026 16 16 0 -2.096279 -0.394479 -0.122674 17 8 0 -1.747967 -0.867934 -1.456462 18 1 0 -0.877009 -2.122166 1.107739 19 1 0 -0.601280 2.014683 1.524455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9430483 0.8009948 0.6693957 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 344.9938213155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002374 0.002886 -0.003591 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) = -0.766548067324E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 0.000270530 -0.000303512 -0.000009289 2 6 -0.000485073 -0.000013721 -0.000182561 3 6 -0.000732839 -0.000009490 0.000073331 4 6 0.001291064 -0.000317505 -0.001105153 5 6 -0.000576683 0.000079109 0.000182016 6 6 0.000299122 0.000345441 -0.000201299 7 1 -0.000703561 0.000439260 -0.000464749 8 1 -0.000026838 0.000052927 -0.000008253 9 1 -0.000012354 -0.000001649 -0.000146534 10 6 0.000978191 0.000226481 -0.000433634 11 6 -0.003012203 0.002168148 0.003528450 12 1 0.000079636 -0.000023554 0.000036178 13 1 -0.000021293 -0.000025593 0.000026148 14 1 -0.000428379 -0.001071056 -0.000487343 15 8 0.001996651 -0.001339396 -0.001899008 16 16 0.000071881 0.001641745 0.000830139 17 8 0.000385059 -0.000892638 0.000313507 18 1 -0.000366693 -0.000847591 0.001193109 19 1 0.000993782 -0.000107406 -0.001245057 ------------------------------------------------------------------- Cartesian Forces: Max 0.003528450 RMS 0.000965731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001595344 RMS 0.000436237 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -4.27D-04 DEPred=-3.06D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 3.6635D+00 1.1116D+00 Trust test= 1.39D+00 RLast= 3.71D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00207 0.00439 0.01206 0.01613 0.01768 Eigenvalues --- 0.02077 0.02091 0.02115 0.02118 0.02122 Eigenvalues --- 0.02130 0.04158 0.06081 0.06965 0.07593 Eigenvalues --- 0.09066 0.11117 0.11466 0.11994 0.12712 Eigenvalues --- 0.14347 0.15998 0.15999 0.16004 0.16019 Eigenvalues --- 0.19873 0.21724 0.22004 0.22515 0.22722 Eigenvalues --- 0.23800 0.24229 0.24781 0.31354 0.32123 Eigenvalues --- 0.33045 0.33254 0.33766 0.34877 0.34891 Eigenvalues --- 0.34967 0.35001 0.35289 0.40133 0.40554 Eigenvalues --- 0.42328 0.44282 0.45696 0.45898 0.47687 Eigenvalues --- 0.49622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-6.52968411D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81844 -0.88871 0.07027 Iteration 1 RMS(Cart)= 0.04105350 RMS(Int)= 0.00160823 Iteration 2 RMS(Cart)= 0.00171439 RMS(Int)= 0.00078246 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00078246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64029 -0.00025 -0.00053 -0.00158 -0.00196 2.63833 R2 2.64289 0.00020 0.00050 0.00010 0.00085 2.64373 R3 2.05833 -0.00001 -0.00001 -0.00011 -0.00012 2.05821 R4 2.64961 0.00010 0.00079 0.00133 0.00203 2.65164 R5 2.05638 0.00000 0.00022 -0.00004 0.00018 2.05656 R6 2.66542 -0.00017 -0.00074 -0.00191 -0.00282 2.66260 R7 2.80485 0.00023 0.00274 0.00190 0.00508 2.80993 R8 2.64445 0.00029 0.00154 0.00172 0.00312 2.64757 R9 2.83800 -0.00071 0.00019 -0.00296 -0.00310 2.83490 R10 2.64138 -0.00032 -0.00037 -0.00198 -0.00226 2.63912 R11 2.05858 -0.00003 -0.00009 -0.00007 -0.00016 2.05842 R12 2.05659 0.00002 0.00016 0.00000 0.00016 2.05676 R13 2.08808 0.00041 0.00165 0.00340 0.00505 2.09312 R14 3.47362 0.00079 -0.01506 -0.00663 -0.02118 3.45244 R15 2.08114 0.00099 0.00482 0.00428 0.00910 2.09024 R16 2.10299 -0.00114 -0.00052 -0.00302 -0.00354 2.09944 R17 2.70616 0.00160 0.00321 0.00268 0.00531 2.71147 R18 2.09088 0.00128 0.00113 0.00410 0.00523 2.09610 R19 3.17523 -0.00012 -0.00562 0.00094 -0.00488 3.17035 R20 2.75438 0.00034 0.00174 0.00135 0.00309 2.75748 A1 2.09869 0.00000 -0.00045 -0.00081 -0.00116 2.09753 A2 2.09054 0.00006 0.00039 0.00113 0.00147 2.09201 A3 2.09392 -0.00006 0.00006 -0.00031 -0.00030 2.09362 A4 2.09495 -0.00011 -0.00007 0.00145 0.00114 2.09609 A5 2.09239 0.00010 0.00027 -0.00029 0.00010 2.09249 A6 2.09581 0.00001 -0.00020 -0.00116 -0.00124 2.09458 A7 2.08928 0.00018 0.00101 -0.00042 0.00065 2.08994 A8 2.12227 0.00035 -0.00148 -0.00676 -0.00720 2.11506 A9 2.07093 -0.00053 0.00029 0.00763 0.00678 2.07771 A10 2.09147 -0.00014 -0.00131 -0.00141 -0.00234 2.08913 A11 2.08655 0.00046 0.00684 0.01170 0.01672 2.10327 A12 2.10510 -0.00032 -0.00556 -0.01035 -0.01448 2.09062 A13 2.09725 -0.00003 0.00043 0.00175 0.00183 2.09908 A14 2.09642 -0.00004 0.00012 -0.00152 -0.00122 2.09519 A15 2.08951 0.00008 -0.00055 -0.00023 -0.00061 2.08891 A16 2.09460 0.00009 0.00034 -0.00048 -0.00009 2.09451 A17 2.09566 -0.00008 -0.00026 -0.00028 -0.00057 2.09509 A18 2.09289 -0.00001 -0.00006 0.00077 0.00069 2.09358 A19 1.95754 -0.00106 -0.00429 -0.00957 -0.01418 1.94336 A20 1.87028 0.00095 -0.00486 0.01896 0.01377 1.88404 A21 1.97842 -0.00042 -0.00512 -0.01080 -0.01561 1.96281 A22 1.89204 0.00010 0.01067 0.00356 0.01412 1.90616 A23 1.84236 0.00068 0.00305 0.00342 0.00625 1.84860 A24 1.92223 -0.00025 0.00160 -0.00569 -0.00371 1.91852 A25 1.96706 -0.00016 -0.00272 -0.00405 -0.00617 1.96089 A26 1.99700 0.00047 0.01160 0.00994 0.01796 2.01497 A27 1.93387 0.00026 -0.00148 0.00066 0.00014 1.93401 A28 1.79354 0.00056 0.00312 0.00380 0.00830 1.80184 A29 1.90618 0.00003 0.00321 -0.00039 0.00259 1.90877 A30 1.85787 -0.00122 -0.01410 -0.01037 -0.02358 1.83429 A31 2.14824 -0.00008 0.00262 0.00566 0.00339 2.15163 A32 1.71333 -0.00039 -0.00944 0.01088 -0.00112 1.71221 A33 1.87293 -0.00004 -0.00404 0.00107 -0.00248 1.87045 A34 1.94271 0.00074 0.00777 0.00323 0.01128 1.95398 D1 -0.01142 0.00003 -0.00094 0.00387 0.00286 -0.00856 D2 3.12195 0.00006 -0.00098 0.00426 0.00322 3.12518 D3 3.13853 0.00000 0.00099 0.00173 0.00269 3.14122 D4 -0.01129 0.00004 0.00094 0.00213 0.00305 -0.00823 D5 -0.00239 0.00002 -0.00176 0.00071 -0.00106 -0.00345 D6 -3.13506 0.00001 -0.00357 -0.00031 -0.00382 -3.13889 D7 3.13083 0.00004 -0.00369 0.00286 -0.00088 3.12995 D8 -0.00184 0.00003 -0.00549 0.00184 -0.00364 -0.00549 D9 0.01586 -0.00008 0.00436 -0.00802 -0.00360 0.01226 D10 3.11664 0.00001 -0.00135 0.00541 0.00396 3.12060 D11 -3.11749 -0.00012 0.00441 -0.00842 -0.00397 -3.12146 D12 -0.01671 -0.00003 -0.00131 0.00501 0.00359 -0.01312 D13 -0.00661 0.00010 -0.00510 0.00765 0.00257 -0.00404 D14 -3.13576 0.00005 -0.00258 0.01262 0.00981 -3.12595 D15 -3.10859 -0.00001 0.00048 -0.00505 -0.00450 -3.11309 D16 0.04545 -0.00006 0.00301 -0.00009 0.00274 0.04819 D17 1.97322 -0.00038 -0.00456 -0.05938 -0.06382 1.90940 D18 -2.23560 -0.00027 0.00294 -0.04849 -0.04607 -2.28167 D19 -0.11119 -0.00019 -0.00174 -0.04920 -0.05107 -0.16226 D20 -1.20877 -0.00027 -0.01021 -0.04627 -0.05644 -1.26522 D21 0.86559 -0.00016 -0.00270 -0.03538 -0.03870 0.82689 D22 2.99000 -0.00008 -0.00739 -0.03609 -0.04370 2.94630 D23 -0.00715 -0.00006 0.00243 -0.00312 -0.00079 -0.00793 D24 3.13018 -0.00007 0.00269 -0.00206 0.00051 3.13069 D25 3.12187 -0.00001 -0.00005 -0.00797 -0.00775 3.11412 D26 -0.02399 -0.00002 0.00021 -0.00692 -0.00645 -0.03044 D27 -2.79181 -0.00021 0.04271 0.03104 0.07452 -2.71729 D28 -0.75093 0.00073 0.05285 0.04001 0.09358 -0.65735 D29 1.34941 -0.00032 0.04159 0.03398 0.07549 1.42490 D30 0.36233 -0.00025 0.04522 0.03597 0.08168 0.44400 D31 2.40320 0.00069 0.05537 0.04495 0.10074 2.50394 D32 -1.77964 -0.00037 0.04411 0.03892 0.08264 -1.69699 D33 0.01168 0.00000 0.00101 -0.00106 0.00003 0.01171 D34 -3.13882 0.00000 0.00281 -0.00005 0.00279 -3.13603 D35 -3.12566 0.00001 0.00075 -0.00211 -0.00126 -3.12693 D36 0.00703 0.00001 0.00255 -0.00110 0.00149 0.00852 D37 -1.02378 0.00018 -0.04021 0.03733 -0.00211 -1.02589 D38 0.99069 0.00082 -0.03692 0.04568 0.00897 0.99966 D39 1.09244 -0.00048 -0.04210 0.03883 -0.00291 1.08953 D40 3.10691 0.00015 -0.03881 0.04718 0.00817 3.11508 D41 3.10011 0.00024 -0.03172 0.04184 0.01052 3.11063 D42 -1.16860 0.00087 -0.02844 0.05019 0.02160 -1.14700 D43 0.38450 -0.00079 -0.10941 -0.03318 -0.14272 0.24178 D44 2.52274 -0.00035 -0.10430 -0.03004 -0.13427 2.38847 D45 -1.75760 -0.00055 -0.10483 -0.03284 -0.13699 -1.89459 D46 0.43173 0.00000 0.09800 -0.00319 0.09455 0.52628 D47 -1.52739 0.00000 0.10453 -0.01063 0.09431 -1.43309 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.169428 0.001800 NO RMS Displacement 0.040866 0.001200 NO Predicted change in Energy=-2.579899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800536 -0.948778 0.390917 2 6 0 -1.603470 -1.524893 -0.038429 3 6 0 -0.544953 -0.710264 -0.468382 4 6 0 -0.689747 0.691155 -0.450996 5 6 0 -1.891676 1.259356 -0.008947 6 6 0 -2.946453 0.442532 0.404134 7 1 0 0.890572 -1.192743 -1.999191 8 1 0 -3.619817 -1.584713 0.723527 9 1 0 -1.489607 -2.607187 -0.032305 10 6 0 0.749578 -1.296880 -0.905516 11 6 0 0.423424 1.577748 -0.925644 12 1 0 -2.006114 2.342300 0.016456 13 1 0 -3.879755 0.889304 0.741671 14 1 0 0.373892 2.593843 -0.479136 15 8 0 1.747586 1.136722 -0.592654 16 16 0 2.090985 -0.409330 -0.039123 17 8 0 1.842209 -0.544071 1.392380 18 1 0 0.815796 -2.380345 -0.692925 19 1 0 0.416343 1.661308 -2.031679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396143 0.000000 3 C 2.425477 1.403188 0.000000 4 C 2.802433 2.432277 1.408986 0.000000 5 C 2.421110 2.799281 2.429844 1.401032 0.000000 6 C 1.399004 2.422855 2.803110 2.426063 1.396564 7 H 4.404137 3.189852 2.153345 2.905751 4.208890 8 H 1.089156 2.156342 3.411758 3.891579 3.407596 9 H 2.155915 1.088284 2.163528 3.419669 3.887461 10 C 3.795422 2.518067 1.486948 2.496102 3.783437 11 C 4.302394 3.810752 2.526231 1.500163 2.510258 12 H 3.406248 3.888485 3.418802 2.162779 1.089271 13 H 2.160159 3.408574 3.891497 3.411432 2.157041 14 H 4.835716 4.590007 3.429506 2.179986 2.671092 15 O 5.099230 4.315198 2.946614 2.481772 3.687815 16 S 4.939931 3.859207 2.687563 3.018804 4.318218 17 O 4.766739 3.857711 3.031270 3.366693 4.376981 18 H 4.037568 2.648209 2.165925 3.429184 4.587554 19 H 4.798941 4.266681 2.998724 2.159442 3.095151 6 7 8 9 10 6 C 0.000000 7 H 4.813819 0.000000 8 H 2.159896 5.283033 0.000000 9 H 3.407883 3.396255 2.480832 0.000000 10 C 4.289683 1.107632 4.672070 2.737399 0.000000 11 C 3.796459 3.007715 5.391542 4.687369 2.893141 12 H 2.154913 4.995012 4.304116 4.976603 4.656984 13 H 1.088388 5.882454 2.487701 4.305496 5.378043 14 H 4.053763 4.112877 5.903934 5.542833 3.932005 15 O 4.848659 2.852932 6.160159 4.980990 2.648833 16 S 5.128151 2.428290 5.880172 4.201341 1.826952 17 O 4.988116 3.581780 5.600360 4.169794 2.653468 18 H 4.829772 1.767010 4.723773 2.408892 1.106109 19 H 4.327470 2.893364 5.866719 5.084309 3.182792 11 12 13 14 15 11 C 0.000000 12 H 2.715649 0.000000 13 H 4.665967 2.479449 0.000000 14 H 1.110978 2.444036 4.742292 0.000000 15 O 1.434849 3.989323 5.788662 2.005773 0.000000 16 S 2.741379 4.935664 6.160018 3.487272 1.677675 17 O 3.447942 5.003388 5.934548 3.937642 2.602763 18 H 3.984296 5.547051 5.898887 4.998353 3.639786 19 H 1.109209 3.244519 5.171452 1.811578 2.029333 16 17 18 19 16 S 0.000000 17 O 1.459194 0.000000 18 H 2.436896 2.962081 0.000000 19 H 3.325996 4.315203 4.276305 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 2.805031 -0.927684 -0.159066 2 6 0 1.589457 -1.422051 0.317585 3 6 0 0.503954 -0.554076 0.510562 4 6 0 0.641193 0.815051 0.207414 5 6 0 1.862372 1.299110 -0.279722 6 6 0 2.943220 0.432451 -0.455965 7 1 0 -1.011255 -0.730797 2.030367 8 1 0 3.645221 -1.604751 -0.307126 9 1 0 1.482516 -2.483528 0.532505 10 6 0 -0.809302 -1.058777 0.991861 11 6 0 -0.501781 1.761782 0.426049 12 1 0 1.971630 2.354643 -0.525530 13 1 0 3.891120 0.814957 -0.829814 14 1 0 -0.433614 2.662800 -0.220318 15 8 0 -1.802839 1.237937 0.123352 16 16 0 -2.105905 -0.395398 -0.111090 17 8 0 -1.777450 -0.822044 -1.467313 18 1 0 -0.857234 -2.163730 1.007966 19 1 0 -0.556450 2.074801 1.488770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9600308 0.7940575 0.6632538 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 344.7251982354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006567 -0.001514 -0.000466 Ang= -0.77 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) = -0.769676998981E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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 0.000056306 -0.000209258 0.000051272 2 6 -0.000041030 0.000037280 -0.000111980 3 6 0.000310853 -0.000221097 0.000021574 4 6 0.000750869 -0.000657640 -0.000615784 5 6 -0.000405592 0.000057969 0.000098552 6 6 -0.000066008 0.000217646 -0.000137119 7 1 0.000181115 0.000236468 0.000839439 8 1 -0.000043572 0.000007593 -0.000069052 9 1 -0.000019759 0.000006211 -0.000094238 10 6 -0.003322892 -0.002489883 -0.001715497 11 6 0.000049854 0.001183163 0.001471258 12 1 0.000053832 0.000089306 0.000042280 13 1 0.000021908 -0.000008446 0.000130655 14 1 -0.000104593 -0.000253881 -0.000237196 15 8 -0.000331347 -0.001177032 -0.000941550 16 16 0.002259905 0.002639434 0.002013426 17 8 0.000319260 -0.000304947 -0.000370867 18 1 0.000137364 0.000710459 0.000078100 19 1 0.000193526 0.000136655 -0.000453273 ------------------------------------------------------------------- Cartesian Forces: Max 0.003322892 RMS 0.000900198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003117014 RMS 0.000393747 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 Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -3.13D-04 DEPred=-2.58D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 3.6635D+00 1.1165D+00 Trust test= 1.21D+00 RLast= 3.72D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00157 0.00479 0.01142 0.01585 0.01762 Eigenvalues --- 0.02075 0.02090 0.02113 0.02119 0.02120 Eigenvalues --- 0.02130 0.04112 0.05952 0.06946 0.07411 Eigenvalues --- 0.09105 0.11041 0.11434 0.12353 0.12765 Eigenvalues --- 0.14322 0.15997 0.16000 0.16003 0.16020 Eigenvalues --- 0.19942 0.21717 0.22003 0.22676 0.22975 Eigenvalues --- 0.23846 0.24269 0.24753 0.31464 0.31854 Eigenvalues --- 0.33076 0.33564 0.33874 0.34880 0.34905 Eigenvalues --- 0.34998 0.35018 0.36815 0.40498 0.40860 Eigenvalues --- 0.42438 0.44316 0.45729 0.45927 0.48069 Eigenvalues --- 0.49622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-3.52029454D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25952 0.22096 -0.77920 0.29872 Iteration 1 RMS(Cart)= 0.02540891 RMS(Int)= 0.00080630 Iteration 2 RMS(Cart)= 0.00078104 RMS(Int)= 0.00048354 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00048354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 0.00000 -0.00062 -0.00026 -0.00080 2.63753 R2 2.64373 0.00019 0.00077 -0.00035 0.00055 2.64429 R3 2.05821 0.00001 0.00002 -0.00004 -0.00001 2.05819 R4 2.65164 -0.00003 0.00097 -0.00017 0.00074 2.65239 R5 2.05656 -0.00001 0.00017 -0.00011 0.00006 2.05662 R6 2.66260 0.00010 -0.00006 0.00032 0.00023 2.66282 R7 2.80993 -0.00064 0.00188 -0.00186 0.00033 2.81026 R8 2.64757 0.00043 0.00169 0.00071 0.00231 2.64988 R9 2.83490 0.00024 -0.00138 0.00061 -0.00097 2.83393 R10 2.63912 0.00000 -0.00057 -0.00050 -0.00101 2.63811 R11 2.05842 0.00008 -0.00001 0.00020 0.00019 2.05861 R12 2.05676 0.00002 0.00018 -0.00005 0.00013 2.05689 R13 2.09312 -0.00078 0.00149 -0.00335 -0.00186 2.09126 R14 3.45244 0.00312 -0.00387 0.00604 0.00255 3.45499 R15 2.09024 -0.00067 0.00446 -0.00316 0.00130 2.09154 R16 2.09944 -0.00032 -0.00338 -0.00059 -0.00397 2.09548 R17 2.71147 -0.00014 0.00445 -0.00199 0.00202 2.71349 R18 2.09610 0.00046 0.00381 0.00090 0.00471 2.10081 R19 3.17035 -0.00049 -0.00408 -0.00462 -0.00892 3.16143 R20 2.75748 -0.00039 0.00129 -0.00222 -0.00093 2.75655 A1 2.09753 0.00000 -0.00034 -0.00037 -0.00064 2.09689 A2 2.09201 0.00002 0.00046 0.00046 0.00088 2.09289 A3 2.09362 -0.00002 -0.00012 -0.00009 -0.00025 2.09337 A4 2.09609 0.00003 0.00011 0.00092 0.00092 2.09701 A5 2.09249 0.00000 0.00021 -0.00029 -0.00003 2.09247 A6 2.09458 -0.00003 -0.00032 -0.00062 -0.00089 2.09369 A7 2.08994 0.00012 0.00062 -0.00018 0.00048 2.09042 A8 2.11506 0.00013 -0.00156 -0.00189 -0.00291 2.11216 A9 2.07771 -0.00026 0.00092 0.00208 0.00241 2.08013 A10 2.08913 -0.00019 -0.00126 -0.00116 -0.00217 2.08696 A11 2.10327 0.00049 0.00578 0.00598 0.01072 2.11399 A12 2.09062 -0.00030 -0.00455 -0.00480 -0.00854 2.08208 A13 2.09908 0.00005 0.00050 0.00121 0.00152 2.10061 A14 2.09519 -0.00007 -0.00035 -0.00101 -0.00127 2.09392 A15 2.08891 0.00002 -0.00015 -0.00020 -0.00025 2.08865 A16 2.09451 -0.00002 0.00024 -0.00041 -0.00013 2.09437 A17 2.09509 -0.00001 -0.00030 -0.00006 -0.00038 2.09471 A18 2.09358 0.00003 0.00008 0.00045 0.00051 2.09408 A19 1.94336 -0.00007 -0.00428 -0.00020 -0.00458 1.93878 A20 1.88404 0.00020 0.00256 0.00028 0.00254 1.88658 A21 1.96281 0.00022 -0.00705 0.00293 -0.00392 1.95889 A22 1.90616 -0.00051 0.00501 -0.00477 0.00026 1.90643 A23 1.84860 0.00018 0.00759 0.00188 0.00948 1.85808 A24 1.91852 -0.00005 -0.00359 -0.00036 -0.00379 1.91473 A25 1.96089 0.00022 -0.00008 0.00074 0.00090 1.96179 A26 2.01497 -0.00012 0.00783 0.00085 0.00644 2.02140 A27 1.93401 -0.00003 0.00028 -0.00116 -0.00025 1.93375 A28 1.80184 0.00017 0.00587 0.00294 0.00960 1.81144 A29 1.90877 -0.00011 0.00084 -0.00144 -0.00067 1.90809 A30 1.83429 -0.00015 -0.01533 -0.00197 -0.01680 1.81749 A31 2.15163 0.00065 -0.00105 0.00334 -0.00081 2.15082 A32 1.71221 -0.00055 -0.00427 -0.00222 -0.00806 1.70415 A33 1.87045 0.00012 -0.00216 -0.00003 -0.00190 1.86855 A34 1.95398 0.00037 0.00957 0.00524 0.01504 1.96902 D1 -0.00856 -0.00001 0.00014 -0.00063 -0.00054 -0.00910 D2 3.12518 0.00004 0.00061 -0.00008 0.00045 3.12563 D3 3.14122 -0.00002 0.00109 -0.00079 0.00030 3.14152 D4 -0.00823 0.00002 0.00156 -0.00023 0.00129 -0.00694 D5 -0.00345 0.00004 0.00193 0.00224 0.00419 0.00075 D6 -3.13889 0.00007 -0.00021 0.00513 0.00497 -3.13392 D7 3.12995 0.00005 0.00098 0.00240 0.00336 3.13331 D8 -0.00549 0.00009 -0.00116 0.00529 0.00413 -0.00136 D9 0.01226 -0.00004 -0.00394 -0.00340 -0.00738 0.00489 D10 3.12060 0.00004 -0.00467 -0.00301 -0.00782 3.11278 D11 -3.12146 -0.00009 -0.00442 -0.00396 -0.00838 -3.12983 D12 -0.01312 -0.00001 -0.00514 -0.00357 -0.00882 -0.02194 D13 -0.00404 0.00006 0.00574 0.00582 0.01163 0.00759 D14 -3.12595 0.00004 0.00720 0.00437 0.01146 -3.11448 D15 -3.11309 -0.00003 0.00649 0.00552 0.01216 -3.10093 D16 0.04819 -0.00005 0.00796 0.00406 0.01200 0.06019 D17 1.90940 0.00012 -0.01965 -0.00737 -0.02694 1.88246 D18 -2.28167 -0.00042 -0.01440 -0.01318 -0.02775 -2.30942 D19 -0.16226 -0.00021 -0.02166 -0.01159 -0.03324 -0.19550 D20 -1.26522 0.00020 -0.02037 -0.00703 -0.02742 -1.29263 D21 0.82689 -0.00034 -0.01512 -0.01284 -0.02822 0.79867 D22 2.94630 -0.00013 -0.02239 -0.01125 -0.03371 2.91259 D23 -0.00793 -0.00003 -0.00371 -0.00424 -0.00804 -0.01598 D24 3.13069 -0.00007 -0.00321 -0.00409 -0.00736 3.12333 D25 3.11412 0.00000 -0.00504 -0.00267 -0.00767 3.10645 D26 -0.03044 -0.00004 -0.00454 -0.00253 -0.00699 -0.03742 D27 -2.71729 -0.00012 0.02197 0.01788 0.04031 -2.67698 D28 -0.65735 0.00018 0.03493 0.02293 0.05844 -0.59891 D29 1.42490 -0.00012 0.02068 0.02007 0.04073 1.46563 D30 0.44400 -0.00015 0.02338 0.01638 0.04007 0.48408 D31 2.50394 0.00016 0.03635 0.02144 0.05821 2.56215 D32 -1.69699 -0.00014 0.02209 0.01857 0.04049 -1.65650 D33 0.01171 -0.00002 -0.00011 0.00022 0.00015 0.01186 D34 -3.13603 -0.00005 0.00202 -0.00267 -0.00063 -3.13665 D35 -3.12693 0.00002 -0.00061 0.00007 -0.00053 -3.12746 D36 0.00852 -0.00002 0.00152 -0.00282 -0.00130 0.00722 D37 -1.02589 0.00025 -0.01338 -0.00221 -0.01514 -1.04103 D38 0.99966 0.00046 -0.00533 0.00259 -0.00266 0.99701 D39 1.08953 -0.00002 -0.01416 -0.00510 -0.01901 1.07051 D40 3.11508 0.00019 -0.00611 -0.00030 -0.00653 3.10855 D41 3.11063 -0.00012 -0.00406 -0.00577 -0.00960 3.10104 D42 -1.14700 0.00010 0.00398 -0.00097 0.00289 -1.14411 D43 0.24178 -0.00063 -0.07035 -0.04264 -0.11304 0.12874 D44 2.38847 -0.00030 -0.06212 -0.03909 -0.10099 2.28748 D45 -1.89459 -0.00040 -0.06457 -0.04024 -0.10436 -1.99895 D46 0.52628 -0.00007 0.05627 0.03024 0.08612 0.61240 D47 -1.43309 -0.00006 0.05762 0.02970 0.08753 -1.34556 Item Value Threshold Converged? Maximum Force 0.003117 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.129976 0.001800 NO RMS Displacement 0.025340 0.001200 NO Predicted change in Energy=-9.328114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.805857 -0.950570 0.378153 2 6 0 -1.609150 -1.527972 -0.049089 3 6 0 -0.543905 -0.715106 -0.466876 4 6 0 -0.684392 0.686853 -0.448028 5 6 0 -1.886012 1.256064 -0.002571 6 6 0 -2.945101 0.441574 0.402188 7 1 0 0.887739 -1.226319 -1.986515 8 1 0 -3.630014 -1.584981 0.701467 9 1 0 -1.500121 -2.610809 -0.052002 10 6 0 0.752044 -1.308345 -0.891286 11 6 0 0.421421 1.583085 -0.920146 12 1 0 -1.995565 2.339397 0.030829 13 1 0 -3.876749 0.889840 0.742525 14 1 0 0.390619 2.581672 -0.439014 15 8 0 1.755621 1.119577 -0.661434 16 16 0 2.095804 -0.399332 -0.048266 17 8 0 1.846328 -0.499449 1.385453 18 1 0 0.819607 -2.385665 -0.646719 19 1 0 0.385939 1.705551 -2.024511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395720 0.000000 3 C 2.426096 1.403582 0.000000 4 C 2.804343 2.433060 1.409106 0.000000 5 C 2.420805 2.798155 2.429472 1.402256 0.000000 6 C 1.399297 2.422298 2.803376 2.427722 1.396028 7 H 4.394354 3.174755 2.149477 2.915265 4.218051 8 H 1.089149 2.156496 3.412591 3.893489 3.407162 9 H 2.155545 1.088316 2.163368 3.420062 3.886394 10 C 3.794488 2.516499 1.487126 2.498128 3.784884 11 C 4.303523 3.815840 2.533572 1.499650 2.504622 12 H 3.406037 3.887448 3.418335 2.163188 1.089371 13 H 2.160251 3.408001 3.891830 3.413174 2.156924 14 H 4.833421 4.586970 3.426785 2.178547 2.670350 15 O 5.115987 4.325062 2.948174 2.487259 3.703271 16 S 4.950957 3.873049 2.691285 3.011495 4.312456 17 O 4.781317 3.880219 3.031641 3.342681 4.351873 18 H 4.031606 2.644174 2.163857 3.426640 4.582301 19 H 4.797430 4.282329 3.024966 2.160707 3.074417 6 7 8 9 10 6 C 0.000000 7 H 4.814398 0.000000 8 H 2.160000 5.269154 0.000000 9 H 3.407535 3.370613 2.481226 0.000000 10 C 4.290008 1.106647 4.670741 2.733689 0.000000 11 C 3.792767 3.040945 5.392625 4.694118 2.910415 12 H 2.154358 5.009736 4.303711 4.975628 4.658936 13 H 1.088457 5.884397 2.487429 4.305133 5.378390 14 H 4.051502 4.140372 5.901457 5.539543 3.932863 15 O 4.867008 2.830598 6.178770 4.988691 2.637196 16 S 5.130375 2.429020 5.895155 4.221531 1.828300 17 O 4.980976 3.580140 5.624637 4.209850 2.652417 18 H 4.823537 1.773070 4.717820 2.405310 1.106795 19 H 4.310723 2.974745 5.863995 5.106758 3.240648 11 12 13 14 15 11 C 0.000000 12 H 2.705215 0.000000 13 H 4.660400 2.479229 0.000000 14 H 1.108879 2.444039 4.740122 0.000000 15 O 1.435918 4.004821 5.809257 2.012566 0.000000 16 S 2.737464 4.924043 6.161063 3.456403 1.672957 17 O 3.418054 4.965300 5.924280 3.865369 2.611364 18 H 3.998036 5.541704 5.891917 4.990151 3.628093 19 H 1.111701 3.209011 5.147075 1.811466 2.019250 16 17 18 19 16 S 0.000000 17 O 1.458702 0.000000 18 H 2.435640 2.956635 0.000000 19 H 3.355550 4.315393 4.338713 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 2.817916 -0.912841 -0.150890 2 6 0 1.604856 -1.418520 0.319014 3 6 0 0.507728 -0.562429 0.501937 4 6 0 0.633087 0.809077 0.203879 5 6 0 1.852213 1.303137 -0.281874 6 6 0 2.942450 0.447971 -0.452074 7 1 0 -1.004723 -0.785933 2.012827 8 1 0 3.666808 -1.580595 -0.291363 9 1 0 1.508196 -2.480224 0.537818 10 6 0 -0.804050 -1.086486 0.966851 11 6 0 -0.508677 1.756901 0.420571 12 1 0 1.951181 2.359119 -0.530544 13 1 0 3.887297 0.838851 -0.825192 14 1 0 -0.461074 2.636783 -0.252596 15 8 0 -1.820020 1.219574 0.189228 16 16 0 -2.106288 -0.399943 -0.117361 17 8 0 -1.771965 -0.784614 -1.484134 18 1 0 -0.844855 -2.192312 0.944969 19 1 0 -0.539475 2.102862 1.476621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9670645 0.7918005 0.6627146 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 344.7080414237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005646 -0.000129 -0.002078 Ang= -0.69 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) = -0.770917123016E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-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 -0.000009346 -0.000053799 0.000058642 2 6 0.000023495 0.000082448 -0.000107744 3 6 0.000588102 0.000542938 0.000063462 4 6 -0.000047141 -0.000835439 0.000026712 5 6 -0.000081398 -0.000025531 -0.000260102 6 6 -0.000099934 0.000065766 0.000010984 7 1 0.000605860 -0.000089322 0.000475320 8 1 -0.000011284 -0.000008888 -0.000081952 9 1 0.000005808 0.000005782 0.000003349 10 6 -0.003599273 -0.002614620 -0.000614153 11 6 0.001061242 0.000196221 -0.000787881 12 1 -0.000007961 0.000065964 -0.000013563 13 1 0.000039222 -0.000001485 0.000059509 14 1 0.000007462 0.000270316 0.000357994 15 8 -0.001059174 -0.000026579 0.000123588 16 16 0.002631548 0.001077904 0.000731428 17 8 0.000109907 0.000161202 0.000242076 18 1 0.000230213 0.000919737 -0.000572935 19 1 -0.000387348 0.000267384 0.000285267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599273 RMS 0.000790507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002746168 RMS 0.000361626 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= -1.24D-04 DEPred=-9.33D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 3.6635D+00 7.9737D-01 Trust test= 1.33D+00 RLast= 2.66D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00114 0.00489 0.01250 0.01570 0.01767 Eigenvalues --- 0.02070 0.02090 0.02108 0.02118 0.02121 Eigenvalues --- 0.02131 0.04444 0.05829 0.06629 0.07417 Eigenvalues --- 0.09104 0.10979 0.11885 0.12407 0.12793 Eigenvalues --- 0.14373 0.15999 0.16000 0.16004 0.16020 Eigenvalues --- 0.19846 0.22002 0.22081 0.22668 0.22824 Eigenvalues --- 0.23936 0.24314 0.24729 0.31288 0.31618 Eigenvalues --- 0.33017 0.33544 0.34137 0.34880 0.34904 Eigenvalues --- 0.35000 0.35017 0.36220 0.39279 0.40735 Eigenvalues --- 0.42410 0.44337 0.45890 0.45907 0.47042 Eigenvalues --- 0.49671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.65917598D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04838 -0.90272 -1.21428 1.65601 -0.58739 Iteration 1 RMS(Cart)= 0.02821790 RMS(Int)= 0.00061490 Iteration 2 RMS(Cart)= 0.00068510 RMS(Int)= 0.00026507 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00026507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63753 0.00001 -0.00081 0.00026 -0.00055 2.63698 R2 2.64429 0.00000 -0.00044 0.00095 0.00054 2.64483 R3 2.05819 -0.00001 -0.00013 0.00008 -0.00005 2.05814 R4 2.65239 -0.00004 0.00009 0.00094 0.00100 2.65339 R5 2.05662 -0.00001 -0.00018 0.00033 0.00015 2.05677 R6 2.66282 -0.00020 -0.00134 0.00023 -0.00142 2.66141 R7 2.81026 -0.00040 -0.00048 -0.00011 -0.00084 2.80942 R8 2.64988 0.00008 0.00091 0.00129 0.00219 2.65207 R9 2.83393 0.00044 -0.00039 0.00213 0.00169 2.83561 R10 2.63811 0.00001 -0.00137 0.00078 -0.00056 2.63755 R11 2.05861 0.00007 0.00014 0.00033 0.00047 2.05908 R12 2.05689 -0.00002 -0.00013 0.00015 0.00002 2.05691 R13 2.09126 -0.00040 -0.00185 0.00219 0.00034 2.09160 R14 3.45499 0.00275 -0.00091 0.00411 0.00302 3.45801 R15 2.09154 -0.00101 -0.00219 -0.00072 -0.00291 2.08863 R16 2.09548 0.00040 0.00015 0.00030 0.00045 2.09593 R17 2.71349 -0.00039 -0.00359 0.00166 -0.00157 2.71192 R18 2.10081 -0.00024 0.00078 0.00054 0.00133 2.10214 R19 3.16143 0.00028 -0.00366 0.00234 -0.00094 3.16049 R20 2.75655 0.00021 -0.00177 0.00199 0.00022 2.75677 A1 2.09689 -0.00004 -0.00068 -0.00018 -0.00090 2.09599 A2 2.09289 0.00000 0.00092 -0.00035 0.00059 2.09348 A3 2.09337 0.00004 -0.00023 0.00054 0.00033 2.09369 A4 2.09701 0.00010 0.00149 0.00057 0.00196 2.09896 A5 2.09247 -0.00004 -0.00042 -0.00034 -0.00071 2.09176 A6 2.09369 -0.00005 -0.00107 -0.00022 -0.00124 2.09245 A7 2.09042 -0.00004 -0.00044 -0.00030 -0.00073 2.08969 A8 2.11216 -0.00016 -0.00443 -0.00178 -0.00595 2.10620 A9 2.08013 0.00020 0.00509 0.00216 0.00692 2.08704 A10 2.08696 0.00000 -0.00112 -0.00004 -0.00122 2.08574 A11 2.11399 0.00032 0.00969 0.00090 0.01043 2.12442 A12 2.08208 -0.00032 -0.00856 -0.00086 -0.00924 2.07284 A13 2.10061 0.00006 0.00174 0.00019 0.00186 2.10246 A14 2.09392 -0.00004 -0.00146 0.00027 -0.00116 2.09277 A15 2.08865 -0.00003 -0.00028 -0.00046 -0.00070 2.08795 A16 2.09437 -0.00009 -0.00072 -0.00022 -0.00097 2.09340 A17 2.09471 0.00005 -0.00015 0.00038 0.00025 2.09496 A18 2.09408 0.00004 0.00084 -0.00013 0.00073 2.09481 A19 1.93878 0.00030 -0.00496 0.00248 -0.00265 1.93613 A20 1.88658 -0.00009 0.00748 0.00198 0.00982 1.89640 A21 1.95889 0.00044 0.00030 0.00125 0.00156 1.96045 A22 1.90643 -0.00057 -0.00213 -0.00561 -0.00789 1.89854 A23 1.85808 -0.00020 -0.00117 0.00105 -0.00026 1.85782 A24 1.91473 0.00009 0.00027 -0.00147 -0.00120 1.91354 A25 1.96179 0.00007 -0.00240 -0.00038 -0.00254 1.95925 A26 2.02140 -0.00024 0.00122 0.00110 0.00290 2.02431 A27 1.93375 -0.00022 -0.00046 -0.00028 -0.00108 1.93267 A28 1.81144 0.00003 0.00357 0.00085 0.00420 1.81563 A29 1.90809 -0.00002 -0.00121 -0.00038 -0.00166 1.90644 A30 1.81749 0.00042 -0.00085 -0.00093 -0.00170 1.81579 A31 2.15082 0.00065 0.00290 0.00228 0.00653 2.15735 A32 1.70415 -0.00045 0.00071 -0.00431 -0.00249 1.70166 A33 1.86855 0.00029 0.00127 0.00149 0.00260 1.87115 A34 1.96902 -0.00023 0.00326 -0.00039 0.00250 1.97152 D1 -0.00910 0.00000 0.00117 -0.00102 0.00019 -0.00891 D2 3.12563 0.00002 0.00155 0.00035 0.00202 3.12765 D3 3.14152 -0.00003 -0.00021 -0.00175 -0.00199 3.13953 D4 -0.00694 -0.00001 0.00016 -0.00037 -0.00016 -0.00709 D5 0.00075 0.00002 0.00031 0.00301 0.00327 0.00402 D6 -3.13392 0.00002 0.00377 -0.00128 0.00245 -3.13147 D7 3.13331 0.00005 0.00171 0.00373 0.00544 3.13875 D8 -0.00136 0.00005 0.00517 -0.00056 0.00463 0.00327 D9 0.00489 -0.00001 -0.00323 -0.00082 -0.00395 0.00094 D10 3.11278 0.00005 0.00358 0.00188 0.00568 3.11846 D11 -3.12983 -0.00003 -0.00361 -0.00220 -0.00578 -3.13562 D12 -0.02194 0.00004 0.00320 0.00050 0.00384 -0.01810 D13 0.00759 0.00000 0.00369 0.00069 0.00423 0.01181 D14 -3.11448 0.00003 0.00494 0.00088 0.00575 -3.10873 D15 -3.10093 -0.00006 -0.00274 -0.00189 -0.00504 -3.10597 D16 0.06019 -0.00002 -0.00150 -0.00169 -0.00352 0.05667 D17 1.88246 0.00021 -0.03079 -0.00164 -0.03252 1.84994 D18 -2.30942 -0.00037 -0.03162 -0.00579 -0.03760 -2.34702 D19 -0.19550 -0.00004 -0.02579 -0.00550 -0.03142 -0.22692 D20 -1.29263 0.00027 -0.02415 0.00100 -0.02305 -1.31569 D21 0.79867 -0.00031 -0.02498 -0.00315 -0.02813 0.77054 D22 2.91259 0.00003 -0.01915 -0.00286 -0.02195 2.89064 D23 -0.01598 0.00002 -0.00222 0.00130 -0.00080 -0.01678 D24 3.12333 0.00001 -0.00168 0.00024 -0.00140 3.12193 D25 3.10645 0.00000 -0.00333 0.00113 -0.00207 3.10439 D26 -0.03742 -0.00002 -0.00279 0.00007 -0.00266 -0.04009 D27 -2.67698 0.00009 0.04056 0.01387 0.05421 -2.62277 D28 -0.59891 0.00001 0.04513 0.01551 0.05998 -0.53893 D29 1.46563 0.00023 0.04430 0.01484 0.05895 1.52458 D30 0.48408 0.00011 0.04177 0.01405 0.05564 0.53972 D31 2.56215 0.00003 0.04634 0.01570 0.06141 2.62356 D32 -1.65650 0.00026 0.04551 0.01503 0.06038 -1.59612 D33 0.01186 -0.00003 0.00022 -0.00315 -0.00295 0.00891 D34 -3.13665 -0.00003 -0.00324 0.00114 -0.00214 -3.13879 D35 -3.12746 -0.00002 -0.00032 -0.00210 -0.00236 -3.12981 D36 0.00722 -0.00002 -0.00377 0.00219 -0.00154 0.00567 D37 -1.04103 0.00052 0.01557 -0.00076 0.01494 -1.02609 D38 0.99701 0.00018 0.01974 -0.00251 0.01744 1.01444 D39 1.07051 0.00050 0.01284 0.00013 0.01294 1.08346 D40 3.10855 0.00015 0.01701 -0.00162 0.01544 3.12399 D41 3.10104 -0.00002 0.01012 -0.00265 0.00748 3.10852 D42 -1.14411 -0.00037 0.01429 -0.00439 0.00998 -1.13413 D43 0.12874 -0.00030 -0.05597 -0.02299 -0.07901 0.04974 D44 2.28748 -0.00034 -0.05463 -0.02216 -0.07729 2.21019 D45 -1.99895 -0.00019 -0.05510 -0.02261 -0.07814 -2.07709 D46 0.61240 -0.00022 0.02578 0.01487 0.04127 0.65367 D47 -1.34556 -0.00025 0.02335 0.01551 0.03881 -1.30675 Item Value Threshold Converged? Maximum Force 0.002746 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.107308 0.001800 NO RMS Displacement 0.028246 0.001200 NO Predicted change in Energy=-4.591753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813811 -0.950651 0.366742 2 6 0 -1.613728 -1.528303 -0.049609 3 6 0 -0.541967 -0.717650 -0.456679 4 6 0 -0.681508 0.683704 -0.442484 5 6 0 -1.887768 1.253800 -0.007163 6 6 0 -2.951141 0.441972 0.390625 7 1 0 0.876624 -1.266716 -1.972315 8 1 0 -3.642500 -1.584353 0.679606 9 1 0 -1.506799 -2.611423 -0.054251 10 6 0 0.750489 -1.322247 -0.874103 11 6 0 0.419653 1.590946 -0.907224 12 1 0 -1.996422 2.337543 0.023924 13 1 0 -3.884423 0.891704 0.724532 14 1 0 0.407820 2.568471 -0.383349 15 8 0 1.756820 1.107856 -0.712077 16 16 0 2.113730 -0.397647 -0.077099 17 8 0 1.901090 -0.472327 1.364206 18 1 0 0.819997 -2.391949 -0.604856 19 1 0 0.352103 1.762336 -2.004267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395431 0.000000 3 C 2.427671 1.404113 0.000000 4 C 2.805829 2.432356 1.408356 0.000000 5 C 2.420117 2.795888 2.428962 1.403416 0.000000 6 C 1.399582 2.421665 2.804775 2.429761 1.395730 7 H 4.380685 3.157069 2.147331 2.927848 4.225717 8 H 1.089122 2.156574 3.414032 3.894950 3.406735 9 H 2.154920 1.088396 2.163151 3.419019 3.884238 10 C 3.792363 2.512324 1.486682 2.502149 3.787876 11 C 4.305578 3.820976 2.541126 1.500543 2.499594 12 H 3.405565 3.885437 3.417693 2.163728 1.089620 13 H 2.160670 3.407606 3.893236 3.415238 2.157110 14 H 4.829676 4.580567 3.421413 2.177724 2.672003 15 O 5.127570 4.329987 2.946545 2.489584 3.715000 16 S 4.978300 3.895264 2.701705 3.019302 4.329452 17 O 4.842936 3.932926 3.056850 3.357135 4.383562 18 H 4.028139 2.641440 2.163373 3.426445 4.580471 19 H 4.796352 4.302729 3.056914 2.161242 3.043691 6 7 8 9 10 6 C 0.000000 7 H 4.811953 0.000000 8 H 2.160435 5.249387 0.000000 9 H 3.406943 3.341843 2.480854 0.000000 10 C 4.291162 1.106826 4.667019 2.725708 0.000000 11 C 3.790357 3.083744 5.394593 4.700924 2.932106 12 H 2.153868 5.022952 4.303575 4.973742 4.663265 13 H 1.088470 5.882120 2.488253 4.304823 5.379556 14 H 4.050142 4.177709 5.897534 5.532213 3.936490 15 O 4.881009 2.828699 6.191722 4.991691 2.635215 16 S 5.155255 2.424367 5.925796 4.243767 1.829898 17 O 5.032689 3.579519 5.695320 4.266317 2.656365 18 H 4.821159 1.771807 4.713378 2.401107 1.105255 19 H 4.288390 3.074296 5.861770 5.136910 3.309174 11 12 13 14 15 11 C 0.000000 12 H 2.694784 0.000000 13 H 4.655818 2.479082 0.000000 14 H 1.109117 2.449404 4.739441 0.000000 15 O 1.435087 4.017543 5.825306 2.015256 0.000000 16 S 2.741078 4.938099 6.187316 3.435372 1.672460 17 O 3.407513 4.988219 5.978456 3.811858 2.613186 18 H 4.014369 5.540368 5.889076 4.982442 3.624607 19 H 1.112403 3.155946 5.113951 1.811169 2.017753 16 17 18 19 16 S 0.000000 17 O 1.458819 0.000000 18 H 2.435059 2.954813 0.000000 19 H 3.388633 4.328936 4.408555 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 2.832718 -0.910955 -0.150119 2 6 0 1.616639 -1.422185 0.304879 3 6 0 0.513126 -0.572004 0.480903 4 6 0 0.637033 0.801480 0.195151 5 6 0 1.860500 1.301685 -0.276548 6 6 0 2.955099 0.452000 -0.443731 7 1 0 -0.987170 -0.842004 1.993266 8 1 0 3.685925 -1.574707 -0.283001 9 1 0 1.522170 -2.485000 0.519600 10 6 0 -0.794907 -1.111572 0.937127 11 6 0 -0.500395 1.757070 0.406654 12 1 0 1.958266 2.359898 -0.517168 13 1 0 3.901421 0.848058 -0.807573 14 1 0 -0.468552 2.611095 -0.300288 15 8 0 -1.817805 1.213864 0.236853 16 16 0 -2.118624 -0.395643 -0.103905 17 8 0 -1.819265 -0.750094 -1.486982 18 1 0 -0.835790 -2.214760 0.883345 19 1 0 -0.500604 2.144431 1.449435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9783064 0.7847071 0.6568051 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 344.3818949269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004738 -0.002129 0.000786 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772021771767E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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 0.000081814 0.000038193 -0.000031339 2 6 -0.000209830 -0.000012011 0.000073388 3 6 0.000623812 0.000600613 -0.000039064 4 6 -0.000379954 -0.000249755 0.000116291 5 6 0.000074797 -0.000101953 -0.000122651 6 6 0.000107754 0.000003084 -0.000085764 7 1 0.000464918 -0.000138384 0.000238810 8 1 0.000043709 0.000011533 0.000003567 9 1 0.000017157 -0.000011176 0.000076805 10 6 -0.002340505 -0.001268621 -0.000664407 11 6 0.000818105 -0.000579443 -0.000555113 12 1 -0.000023667 -0.000036710 -0.000045334 13 1 0.000060642 -0.000006573 -0.000008894 14 1 0.000012572 0.000177671 0.000439904 15 8 -0.000731413 0.000176610 -0.000125170 16 16 0.001395137 0.000942844 0.000472349 17 8 -0.000090473 0.000232184 -0.000038527 18 1 0.000122058 0.000240427 -0.000278518 19 1 -0.000046631 -0.000018533 0.000573668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340505 RMS 0.000506828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001634714 RMS 0.000240280 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= -1.10D-04 DEPred=-4.59D-05 R= 2.41D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 3.6635D+00 6.6613D-01 Trust test= 2.41D+00 RLast= 2.22D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00063 0.00527 0.01254 0.01568 0.01794 Eigenvalues --- 0.02082 0.02095 0.02109 0.02119 0.02131 Eigenvalues --- 0.02147 0.04358 0.05944 0.06537 0.07500 Eigenvalues --- 0.09109 0.10692 0.11123 0.12167 0.12797 Eigenvalues --- 0.14389 0.15997 0.16000 0.16004 0.16020 Eigenvalues --- 0.20087 0.21030 0.22003 0.22654 0.23276 Eigenvalues --- 0.24340 0.24585 0.24697 0.29131 0.31498 Eigenvalues --- 0.32492 0.33581 0.33979 0.34753 0.34897 Eigenvalues --- 0.34979 0.35030 0.35164 0.38523 0.40933 Eigenvalues --- 0.42579 0.44504 0.45052 0.46038 0.46123 Eigenvalues --- 0.50153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.59257842D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.21451 -0.96089 -0.43819 0.63562 -0.45106 Iteration 1 RMS(Cart)= 0.04767678 RMS(Int)= 0.00286145 Iteration 2 RMS(Cart)= 0.00263753 RMS(Int)= 0.00185796 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00185796 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00185796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63698 -0.00017 -0.00083 -0.00086 -0.00132 2.63566 R2 2.64483 -0.00012 0.00088 -0.00058 0.00088 2.64571 R3 2.05814 -0.00004 -0.00006 -0.00024 -0.00030 2.05784 R4 2.65339 0.00012 0.00147 0.00071 0.00197 2.65536 R5 2.05677 0.00001 0.00029 0.00003 0.00031 2.05708 R6 2.66141 -0.00032 -0.00172 -0.00091 -0.00283 2.65858 R7 2.80942 -0.00033 -0.00020 -0.00085 0.00023 2.80966 R8 2.65207 -0.00026 0.00353 -0.00131 0.00186 2.65393 R9 2.83561 -0.00002 0.00258 -0.00149 0.00027 2.83589 R10 2.63755 -0.00020 -0.00076 -0.00126 -0.00181 2.63574 R11 2.05908 -0.00004 0.00059 -0.00034 0.00025 2.05933 R12 2.05691 -0.00006 0.00011 -0.00034 -0.00022 2.05669 R13 2.09160 -0.00019 0.00003 0.00025 0.00028 2.09188 R14 3.45801 0.00163 -0.00165 0.00495 0.00448 3.46248 R15 2.08863 -0.00029 -0.00212 -0.00016 -0.00228 2.08635 R16 2.09593 0.00036 0.00023 0.00068 0.00091 2.09684 R17 2.71192 -0.00076 -0.00078 -0.00328 -0.00556 2.70636 R18 2.10214 -0.00057 0.00219 -0.00195 0.00025 2.10238 R19 3.16049 -0.00018 -0.00567 -0.00287 -0.00927 3.15122 R20 2.75677 -0.00004 0.00050 -0.00076 -0.00026 2.75651 A1 2.09599 -0.00002 -0.00133 -0.00012 -0.00117 2.09481 A2 2.09348 0.00000 0.00090 0.00005 0.00081 2.09430 A3 2.09369 0.00002 0.00043 0.00007 0.00037 2.09406 A4 2.09896 -0.00002 0.00238 0.00005 0.00190 2.10086 A5 2.09176 0.00000 -0.00074 -0.00013 -0.00060 2.09116 A6 2.09245 0.00002 -0.00163 0.00006 -0.00130 2.09115 A7 2.08969 -0.00008 -0.00030 -0.00065 -0.00091 2.08878 A8 2.10620 -0.00011 -0.00763 -0.00156 -0.00687 2.09933 A9 2.08704 0.00019 0.00807 0.00218 0.00788 2.09492 A10 2.08574 0.00010 -0.00234 0.00047 -0.00091 2.08483 A11 2.12442 0.00004 0.01646 0.00186 0.01391 2.13833 A12 2.07284 -0.00014 -0.01415 -0.00233 -0.01303 2.05981 A13 2.10246 0.00001 0.00257 0.00016 0.00190 2.10436 A14 2.09277 0.00001 -0.00142 -0.00012 -0.00112 2.09164 A15 2.08795 -0.00002 -0.00115 -0.00004 -0.00078 2.08718 A16 2.09340 0.00001 -0.00102 0.00011 -0.00079 2.09262 A17 2.09496 0.00002 0.00017 0.00011 0.00021 2.09518 A18 2.09481 -0.00002 0.00086 -0.00024 0.00056 2.09537 A19 1.93613 0.00045 -0.00442 0.00327 -0.00187 1.93426 A20 1.89640 -0.00035 0.00707 -0.00083 0.00595 1.90235 A21 1.96045 0.00022 0.00096 0.00041 0.00219 1.96264 A22 1.89854 -0.00034 -0.00550 -0.00228 -0.00808 1.89046 A23 1.85782 -0.00019 0.00199 -0.00105 0.00083 1.85865 A24 1.91354 0.00020 -0.00031 0.00039 0.00042 1.91396 A25 1.95925 -0.00015 -0.00369 -0.00357 -0.00571 1.95354 A26 2.02431 0.00028 0.00879 0.00407 0.00398 2.02829 A27 1.93267 -0.00012 -0.00239 0.00036 0.00034 1.93301 A28 1.81563 -0.00016 0.00744 -0.00018 0.01038 1.82602 A29 1.90644 0.00013 -0.00063 0.00118 -0.00001 1.90643 A30 1.81579 0.00004 -0.00960 -0.00175 -0.00883 1.80696 A31 2.15735 -0.00005 0.00907 -0.00262 -0.00523 2.15212 A32 1.70166 0.00000 -0.01030 0.00152 -0.01442 1.68723 A33 1.87115 0.00007 0.00078 0.00064 0.00248 1.87363 A34 1.97152 -0.00030 0.00874 -0.00085 0.00829 1.97980 D1 -0.00891 0.00001 -0.00095 0.00144 0.00044 -0.00847 D2 3.12765 0.00001 0.00138 -0.00063 0.00076 3.12841 D3 3.13953 -0.00001 -0.00226 0.00129 -0.00102 3.13851 D4 -0.00709 0.00000 0.00006 -0.00079 -0.00070 -0.00779 D5 0.00402 -0.00005 0.00377 -0.00348 0.00025 0.00426 D6 -3.13147 -0.00001 0.00254 -0.00048 0.00211 -3.12936 D7 3.13875 -0.00004 0.00509 -0.00333 0.00171 3.14046 D8 0.00327 0.00000 0.00386 -0.00033 0.00357 0.00684 D9 0.00094 0.00008 -0.00276 0.00217 -0.00050 0.00044 D10 3.11846 0.00008 0.00417 0.00042 0.00469 3.12316 D11 -3.13562 0.00008 -0.00509 0.00424 -0.00083 -3.13644 D12 -0.01810 0.00007 0.00185 0.00250 0.00437 -0.01373 D13 0.01181 -0.00012 0.00358 -0.00371 -0.00014 0.01167 D14 -3.10873 -0.00015 0.00573 -0.00369 0.00148 -3.10725 D15 -3.10597 -0.00011 -0.00306 -0.00193 -0.00512 -3.11109 D16 0.05667 -0.00014 -0.00090 -0.00191 -0.00349 0.05317 D17 1.84994 0.00013 -0.03700 -0.00457 -0.04155 1.80839 D18 -2.34702 -0.00023 -0.04195 -0.00593 -0.04888 -2.39590 D19 -0.22692 -0.00008 -0.03701 -0.00575 -0.04278 -0.26970 D20 -1.31569 0.00012 -0.03020 -0.00636 -0.03646 -1.35215 D21 0.77054 -0.00024 -0.03515 -0.00771 -0.04379 0.72675 D22 2.89064 -0.00009 -0.03021 -0.00753 -0.03769 2.85295 D23 -0.01678 0.00007 -0.00079 0.00168 0.00082 -0.01597 D24 3.12193 0.00005 -0.00144 0.00250 0.00091 3.12284 D25 3.10439 0.00010 -0.00260 0.00171 -0.00041 3.10397 D26 -0.04009 0.00008 -0.00325 0.00253 -0.00032 -0.04041 D27 -2.62277 0.00007 0.08922 0.01462 0.10550 -2.51727 D28 -0.53893 -0.00006 0.10260 0.01458 0.11785 -0.42107 D29 1.52458 0.00010 0.09443 0.01536 0.10929 1.63387 D30 0.53972 0.00004 0.09126 0.01461 0.10697 0.64669 D31 2.62356 -0.00009 0.10463 0.01457 0.11932 2.74288 D32 -1.59612 0.00007 0.09646 0.01535 0.11076 -1.48536 D33 0.00891 0.00002 -0.00289 0.00191 -0.00089 0.00802 D34 -3.13879 -0.00003 -0.00167 -0.00109 -0.00275 -3.14155 D35 -3.12981 0.00004 -0.00224 0.00109 -0.00098 -3.13079 D36 0.00567 0.00000 -0.00102 -0.00191 -0.00284 0.00283 D37 -1.02609 0.00019 -0.00909 0.00200 -0.00474 -1.03084 D38 1.01444 -0.00011 -0.00361 0.00189 -0.00094 1.01351 D39 1.08346 0.00033 -0.01347 0.00410 -0.00830 1.07515 D40 3.12399 0.00002 -0.00799 0.00400 -0.00450 3.11950 D41 3.10852 0.00002 -0.01455 0.00178 -0.01161 3.09691 D42 -1.13413 -0.00028 -0.00907 0.00167 -0.00780 -1.14193 D43 0.04974 -0.00014 -0.16323 -0.02083 -0.18338 -0.13364 D44 2.21019 -0.00028 -0.15730 -0.02297 -0.18026 2.02994 D45 -2.07709 -0.00019 -0.15875 -0.02243 -0.17973 -2.25682 D46 0.65367 0.00000 0.11241 0.01269 0.12410 0.77777 D47 -1.30675 0.00002 0.11378 0.01146 0.12615 -1.18061 Item Value Threshold Converged? Maximum Force 0.001635 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.206030 0.001800 NO RMS Displacement 0.047485 0.001200 NO Predicted change in Energy=-5.492893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822538 -0.951476 0.351220 2 6 0 -1.619342 -1.530974 -0.050994 3 6 0 -0.539343 -0.723823 -0.446677 4 6 0 -0.675417 0.676393 -0.435463 5 6 0 -1.886694 1.249123 -0.014593 6 6 0 -2.956443 0.441997 0.372163 7 1 0 0.865556 -1.325495 -1.953487 8 1 0 -3.656519 -1.582902 0.653907 9 1 0 -1.514897 -2.614509 -0.054224 10 6 0 0.750043 -1.342878 -0.852692 11 6 0 0.420811 1.597060 -0.885709 12 1 0 -1.993098 2.333309 0.013313 13 1 0 -3.891375 0.894758 0.696845 14 1 0 0.455382 2.526953 -0.281298 15 8 0 1.752506 1.074131 -0.821103 16 16 0 2.128642 -0.388461 -0.113940 17 8 0 1.939277 -0.399287 1.332358 18 1 0 0.824686 -2.400953 -0.546371 19 1 0 0.297021 1.862100 -1.959096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394732 0.000000 3 C 2.429289 1.405153 0.000000 4 C 2.806948 2.431313 1.406858 0.000000 5 C 2.419144 2.793160 2.427873 1.404401 0.000000 6 C 1.400048 2.420644 2.805710 2.431107 1.394775 7 H 4.365043 3.136306 2.146212 2.947295 4.238259 8 H 1.088964 2.156310 3.415566 3.895910 3.405810 9 H 2.154064 1.088562 2.163428 3.417618 3.881682 10 C 3.790242 2.508402 1.486806 2.506685 3.791208 11 C 4.306314 3.826692 2.549734 1.500688 2.490879 12 H 3.404698 3.882849 3.416292 2.164037 1.089753 13 H 2.161122 3.406696 3.894043 3.416459 2.156494 14 H 4.821236 4.563365 3.403582 2.174177 2.681288 15 O 5.138915 4.330011 2.936903 2.490325 3.731602 16 S 5.004752 3.918760 2.709487 3.016626 4.337565 17 O 4.893100 3.982229 3.068199 3.334502 4.378308 18 H 4.026028 2.641124 2.164089 3.425299 4.577928 19 H 4.794311 4.338923 3.110292 2.161710 2.987548 6 7 8 9 10 6 C 0.000000 7 H 4.810441 0.000000 8 H 2.160949 5.226272 0.000000 9 H 3.406184 3.306858 2.480364 0.000000 10 C 4.292328 1.106975 4.663179 2.717453 0.000000 11 C 3.784476 3.143132 5.395108 4.709103 2.958500 12 H 2.152642 5.042525 4.302794 4.971332 4.667884 13 H 1.088352 5.880661 2.489137 4.304267 5.380598 14 H 4.051494 4.219694 5.888400 5.510735 3.922870 15 O 4.898742 2.797710 6.204275 4.986992 2.616842 16 S 5.175330 2.420197 5.956875 4.270156 1.832267 17 O 5.059427 3.578759 5.759702 4.331413 2.660655 18 H 4.819025 1.771512 4.710740 2.400305 1.104051 19 H 4.246939 3.237905 5.858865 5.191494 3.420708 11 12 13 14 15 11 C 0.000000 12 H 2.679041 0.000000 13 H 4.646789 2.477922 0.000000 14 H 1.109598 2.473732 4.745011 0.000000 15 O 1.432145 4.038728 5.847198 2.021042 0.000000 16 S 2.730313 4.940948 6.208432 3.365627 1.667553 17 O 3.348277 4.966944 6.006241 3.656325 2.615958 18 H 4.032664 5.537725 5.886300 4.948829 3.607290 19 H 1.112534 3.058935 5.052963 1.811661 2.008572 16 17 18 19 16 S 0.000000 17 O 1.458682 0.000000 18 H 2.436683 2.962871 0.000000 19 H 3.438672 4.317933 4.521930 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 2.851927 -0.897019 -0.145393 2 6 0 1.634563 -1.423778 0.285681 3 6 0 0.518135 -0.587224 0.453678 4 6 0 0.632006 0.788883 0.184215 5 6 0 1.858761 1.305698 -0.263355 6 6 0 2.964378 0.470567 -0.423237 7 1 0 -0.972225 -0.932559 1.958935 8 1 0 3.713983 -1.550459 -0.270768 9 1 0 1.547653 -2.489662 0.488916 10 6 0 -0.784832 -1.154526 0.890755 11 6 0 -0.506009 1.746718 0.383054 12 1 0 1.949226 2.367610 -0.490773 13 1 0 3.911073 0.880005 -0.770570 14 1 0 -0.516073 2.544175 -0.388417 15 8 0 -1.822021 1.183572 0.338127 16 16 0 -2.127507 -0.396399 -0.099027 17 8 0 -1.843982 -0.675181 -1.502468 18 1 0 -0.822212 -2.253118 0.787664 19 1 0 -0.456853 2.213355 1.391798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9989832 0.7790291 0.6535053 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 344.3432619190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.010067 -0.001345 -0.001067 Ang= -1.17 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) = -0.773162131204E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-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 0.000048739 0.000167285 -0.000113988 2 6 -0.000121899 -0.000116631 0.000119283 3 6 0.000763867 -0.000194901 0.000061364 4 6 -0.001102666 0.000104734 -0.000288521 5 6 -0.000029167 0.000145113 -0.000018477 6 6 0.000016574 -0.000256898 0.000189878 7 1 0.000284945 -0.000207448 0.000071029 8 1 0.000025909 0.000012166 0.000058291 9 1 0.000022149 0.000032975 0.000045187 10 6 -0.001224946 -0.000397614 -0.000067816 11 6 0.000133504 0.000215319 -0.000480633 12 1 -0.000035471 -0.000043353 -0.000056895 13 1 -0.000032626 -0.000013707 -0.000095405 14 1 -0.000083082 0.000206482 0.000454941 15 8 0.000397476 0.001874257 -0.000370848 16 16 0.001168964 -0.001892375 -0.000251500 17 8 -0.000243202 0.000548892 0.000418868 18 1 -0.000053264 -0.000124505 -0.000060482 19 1 0.000064198 -0.000059791 0.000385724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892375 RMS 0.000496447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001779527 RMS 0.000297971 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 20 21 DE= -1.14D-04 DEPred=-5.49D-05 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 3.6635D+00 1.3975D+00 Trust test= 2.08D+00 RLast= 4.66D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00028 0.00566 0.01300 0.01588 0.01791 Eigenvalues --- 0.02081 0.02094 0.02112 0.02121 0.02131 Eigenvalues --- 0.02140 0.04386 0.05929 0.06611 0.07428 Eigenvalues --- 0.09249 0.10690 0.11243 0.12441 0.13019 Eigenvalues --- 0.14410 0.15999 0.16002 0.16005 0.16020 Eigenvalues --- 0.19893 0.21386 0.22002 0.22667 0.23977 Eigenvalues --- 0.24500 0.24654 0.26430 0.29295 0.31856 Eigenvalues --- 0.32809 0.33678 0.34108 0.34886 0.34911 Eigenvalues --- 0.35007 0.35023 0.35848 0.38487 0.42045 Eigenvalues --- 0.42530 0.44601 0.45346 0.46014 0.46105 Eigenvalues --- 0.50791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.13083048D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99716 0.79279 -1.06717 0.59743 -0.32021 Iteration 1 RMS(Cart)= 0.03680321 RMS(Int)= 0.00172611 Iteration 2 RMS(Cart)= 0.00129242 RMS(Int)= 0.00136011 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00136011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63566 -0.00008 -0.00084 -0.00046 -0.00097 2.63469 R2 2.64571 -0.00019 0.00054 -0.00033 0.00072 2.64643 R3 2.05784 -0.00001 -0.00008 -0.00010 -0.00018 2.05767 R4 2.65536 0.00011 0.00123 0.00063 0.00167 2.65703 R5 2.05708 -0.00003 0.00016 -0.00001 0.00015 2.05723 R6 2.65858 0.00053 -0.00208 0.00131 -0.00142 2.65716 R7 2.80966 -0.00023 0.00087 -0.00186 -0.00013 2.80953 R8 2.65393 0.00008 0.00208 0.00034 0.00210 2.65603 R9 2.83589 0.00079 0.00061 0.00272 0.00236 2.83825 R10 2.63574 0.00008 -0.00088 -0.00019 -0.00088 2.63486 R11 2.05933 -0.00004 0.00027 -0.00011 0.00016 2.05949 R12 2.05669 -0.00001 0.00004 -0.00011 -0.00007 2.05662 R13 2.09188 -0.00004 0.00240 -0.00216 0.00024 2.09212 R14 3.46248 0.00073 -0.00512 0.00343 -0.00074 3.46174 R15 2.08635 0.00010 0.00026 -0.00064 -0.00038 2.08597 R16 2.09684 0.00042 0.00032 0.00137 0.00169 2.09853 R17 2.70636 0.00065 -0.00008 -0.00138 -0.00239 2.70397 R18 2.10238 -0.00039 0.00142 -0.00177 -0.00036 2.10203 R19 3.15122 0.00178 0.00019 0.00232 0.00247 3.15369 R20 2.75651 0.00044 0.00142 -0.00069 0.00073 2.75724 A1 2.09481 0.00010 -0.00090 0.00011 -0.00058 2.09423 A2 2.09430 -0.00004 0.00069 -0.00002 0.00056 2.09486 A3 2.09406 -0.00006 0.00023 -0.00010 0.00002 2.09409 A4 2.10086 0.00006 0.00165 0.00032 0.00146 2.10232 A5 2.09116 -0.00002 -0.00052 -0.00014 -0.00040 2.09077 A6 2.09115 -0.00004 -0.00113 -0.00019 -0.00106 2.09009 A7 2.08878 -0.00015 -0.00050 -0.00052 -0.00092 2.08785 A8 2.09933 -0.00036 -0.00618 -0.00237 -0.00640 2.09294 A9 2.09492 0.00051 0.00694 0.00284 0.00741 2.10233 A10 2.08483 -0.00004 -0.00111 -0.00027 -0.00045 2.08438 A11 2.13833 0.00000 0.01058 0.00211 0.00856 2.14689 A12 2.05981 0.00005 -0.00953 -0.00165 -0.00800 2.05181 A13 2.10436 -0.00003 0.00162 0.00018 0.00103 2.10540 A14 2.09164 0.00003 -0.00095 -0.00002 -0.00059 2.09106 A15 2.08718 -0.00001 -0.00067 -0.00016 -0.00045 2.08673 A16 2.09262 0.00006 -0.00076 0.00015 -0.00053 2.09209 A17 2.09518 -0.00004 0.00012 -0.00012 -0.00004 2.09514 A18 2.09537 -0.00002 0.00065 -0.00005 0.00057 2.09593 A19 1.93426 0.00031 -0.00536 0.00400 -0.00163 1.93262 A20 1.90235 -0.00015 0.01144 -0.00135 0.00952 1.91187 A21 1.96264 -0.00003 -0.00269 0.00096 -0.00122 1.96142 A22 1.89046 -0.00020 -0.00176 -0.00359 -0.00553 1.88493 A23 1.85865 -0.00013 -0.00084 -0.00029 -0.00125 1.85740 A24 1.91396 0.00020 -0.00108 0.00011 -0.00043 1.91353 A25 1.95354 -0.00029 -0.00421 -0.00231 -0.00525 1.94829 A26 2.02829 0.00022 0.00625 0.00228 0.00167 2.02997 A27 1.93301 0.00003 -0.00074 0.00032 0.00134 1.93435 A28 1.82602 0.00014 0.00328 0.00184 0.00746 1.83348 A29 1.90643 0.00012 -0.00029 0.00069 -0.00003 1.90640 A30 1.80696 -0.00020 -0.00421 -0.00278 -0.00495 1.80201 A31 2.15212 -0.00061 0.00648 -0.00529 -0.00638 2.14574 A32 1.68723 0.00046 -0.00005 -0.00107 -0.00448 1.68275 A33 1.87363 -0.00004 0.00178 -0.00047 0.00162 1.87525 A34 1.97980 -0.00075 0.00140 -0.00315 -0.00140 1.97841 D1 -0.00847 -0.00002 0.00121 -0.00123 -0.00010 -0.00857 D2 3.12841 -0.00002 0.00250 -0.00203 0.00046 3.12886 D3 3.13851 0.00000 -0.00079 0.00091 0.00007 3.13859 D4 -0.00779 0.00000 0.00050 0.00012 0.00062 -0.00717 D5 0.00426 -0.00002 0.00108 -0.00113 -0.00010 0.00417 D6 -3.12936 -0.00004 -0.00067 0.00031 -0.00032 -3.12967 D7 3.14046 -0.00005 0.00308 -0.00328 -0.00026 3.14020 D8 0.00684 -0.00006 0.00134 -0.00184 -0.00048 0.00636 D9 0.00044 0.00006 -0.00222 0.00266 0.00058 0.00102 D10 3.12316 0.00001 0.00791 -0.00045 0.00744 3.13059 D11 -3.13644 0.00006 -0.00351 0.00346 0.00002 -3.13642 D12 -0.01373 0.00001 0.00662 0.00034 0.00688 -0.00684 D13 0.01167 -0.00006 0.00094 -0.00172 -0.00087 0.01080 D14 -3.10725 -0.00024 0.00450 -0.01176 -0.00775 -3.11500 D15 -3.11109 0.00000 -0.00878 0.00144 -0.00762 -3.11871 D16 0.05317 -0.00019 -0.00522 -0.00860 -0.01450 0.03868 D17 1.80839 0.00002 -0.03854 0.00144 -0.03711 1.77128 D18 -2.39590 -0.00014 -0.03662 -0.00140 -0.03894 -2.43484 D19 -0.26970 -0.00001 -0.03184 -0.00157 -0.03360 -0.30330 D20 -1.35215 -0.00004 -0.02858 -0.00172 -0.03028 -1.38243 D21 0.72675 -0.00020 -0.02667 -0.00456 -0.03211 0.69464 D22 2.85295 -0.00007 -0.02188 -0.00473 -0.02677 2.82617 D23 -0.01597 0.00001 0.00134 -0.00064 0.00068 -0.01529 D24 3.12284 0.00001 0.00109 -0.00064 0.00036 3.12320 D25 3.10397 0.00019 -0.00199 0.00900 0.00739 3.11137 D26 -0.04041 0.00019 -0.00223 0.00900 0.00708 -0.03333 D27 -2.51727 0.00021 0.05521 0.02726 0.08367 -2.43359 D28 -0.42107 0.00033 0.06081 0.02958 0.09074 -0.33033 D29 1.63387 0.00023 0.05914 0.02776 0.08643 1.72029 D30 0.64669 0.00003 0.05869 0.01733 0.07683 0.72351 D31 2.74288 0.00014 0.06429 0.01966 0.08390 2.82678 D32 -1.48536 0.00005 0.06262 0.01784 0.07958 -1.40578 D33 0.00802 0.00003 -0.00236 0.00208 -0.00020 0.00782 D34 -3.14155 0.00004 -0.00062 0.00064 0.00002 -3.14153 D35 -3.13079 0.00003 -0.00212 0.00208 0.00011 -3.13068 D36 0.00283 0.00005 -0.00037 0.00064 0.00033 0.00316 D37 -1.03084 0.00030 0.01534 -0.00254 0.01418 -1.01666 D38 1.01351 -0.00034 0.01738 -0.00654 0.01128 1.02479 D39 1.07515 0.00046 0.01459 -0.00064 0.01447 1.08963 D40 3.11950 -0.00018 0.01663 -0.00464 0.01158 3.13108 D41 3.09691 0.00030 0.01197 -0.00292 0.00969 3.10660 D42 -1.14193 -0.00034 0.01402 -0.00692 0.00679 -1.13513 D43 -0.13364 0.00003 -0.07625 -0.03846 -0.11430 -0.24794 D44 2.02994 -0.00010 -0.07554 -0.03855 -0.11421 1.91573 D45 -2.25682 0.00001 -0.07615 -0.03819 -0.11337 -2.37019 D46 0.77777 -0.00026 0.03865 0.02519 0.06277 0.84054 D47 -1.18061 -0.00023 0.03623 0.02722 0.06366 -1.11695 Item Value Threshold Converged? Maximum Force 0.001780 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.147095 0.001800 NO RMS Displacement 0.036675 0.001200 NO Predicted change in Energy=-7.470049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829411 -0.951970 0.340409 2 6 0 -1.622429 -1.531661 -0.048174 3 6 0 -0.537761 -0.726203 -0.437625 4 6 0 -0.674249 0.673257 -0.432844 5 6 0 -1.890962 1.247009 -0.025554 6 6 0 -2.964059 0.441902 0.354400 7 1 0 0.850922 -1.374431 -1.938533 8 1 0 -3.665806 -1.582458 0.638010 9 1 0 -1.517495 -2.615231 -0.046462 10 6 0 0.748349 -1.356552 -0.836336 11 6 0 0.422493 1.603775 -0.865409 12 1 0 -1.997914 2.331350 -0.003004 13 1 0 -3.902227 0.895547 0.668207 14 1 0 0.489778 2.492870 -0.203459 15 8 0 1.744815 1.057613 -0.889577 16 16 0 2.143994 -0.386051 -0.153647 17 8 0 1.989087 -0.358064 1.296908 18 1 0 0.825164 -2.404701 -0.498745 19 1 0 0.265969 1.939061 -1.914406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394217 0.000000 3 C 2.430631 1.406037 0.000000 4 C 2.807846 2.430778 1.406108 0.000000 5 C 2.418703 2.791708 2.427864 1.405513 0.000000 6 C 1.400430 2.420121 2.806901 2.432387 1.394310 7 H 4.349355 3.116992 2.145079 2.964164 4.248454 8 H 1.088870 2.156111 3.416844 3.896715 3.405330 9 H 2.153422 1.088640 2.163634 3.416797 3.880311 10 C 3.787978 2.504487 1.486738 2.511318 3.794978 11 C 4.308214 3.831520 2.556147 1.501939 2.486908 12 H 3.404337 3.881480 3.416076 2.164746 1.089836 13 H 2.161413 3.406174 3.895199 3.417831 2.156390 14 H 4.814533 4.547789 3.387197 2.172227 2.692906 15 O 5.145369 4.330200 2.931964 2.491627 3.741828 16 S 5.029822 3.938210 2.718117 3.023670 4.354786 17 O 4.948286 4.028601 3.086923 3.339016 4.402266 18 H 4.021258 2.637409 2.163020 3.424384 4.575613 19 H 4.798294 4.369758 3.151269 2.163631 2.949415 6 7 8 9 10 6 C 0.000000 7 H 4.807357 0.000000 8 H 2.161230 5.204101 0.000000 9 H 3.405774 3.275502 2.479992 0.000000 10 C 4.293514 1.107103 4.659345 2.709653 0.000000 11 C 3.782409 3.194505 5.396901 4.715319 2.978350 12 H 2.152020 5.059145 4.302401 4.970046 4.673011 13 H 1.088315 5.877101 2.489441 4.303866 5.381771 14 H 4.055449 4.254048 5.880922 5.490581 3.909660 15 O 4.909182 2.795388 6.211144 4.984304 2.612274 16 S 5.199598 2.415523 5.984303 4.288034 1.831874 17 O 5.105088 3.577219 5.823324 4.381273 2.662168 18 H 4.815518 1.770623 4.705008 2.395189 1.103850 19 H 4.221617 3.364815 5.863001 5.235602 3.500856 11 12 13 14 15 11 C 0.000000 12 H 2.670482 0.000000 13 H 4.642927 2.477592 0.000000 14 H 1.110493 2.500977 4.754046 0.000000 15 O 1.430878 4.051720 5.860208 2.026286 0.000000 16 S 2.725726 4.956044 6.234960 3.320707 1.668863 17 O 3.313404 4.981857 6.055938 3.553429 2.616205 18 H 4.045302 5.535857 5.882316 4.917914 3.603627 19 H 1.112345 2.988732 5.013250 1.812218 2.003549 16 17 18 19 16 S 0.000000 17 O 1.459071 0.000000 18 H 2.435848 2.961048 0.000000 19 H 3.468919 4.307953 4.602723 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 2.866087 -0.892890 -0.144560 2 6 0 1.645467 -1.427707 0.265196 3 6 0 0.522712 -0.597372 0.429224 4 6 0 0.634857 0.781237 0.176241 5 6 0 1.866575 1.307099 -0.250145 6 6 0 2.977128 0.478495 -0.405669 7 1 0 -0.954575 -1.002361 1.930880 8 1 0 3.731828 -1.541906 -0.266662 9 1 0 1.559753 -2.496096 0.455812 10 6 0 -0.776654 -1.182483 0.853115 11 6 0 -0.505085 1.741978 0.358804 12 1 0 1.955960 2.371888 -0.464570 13 1 0 3.926655 0.895065 -0.736271 14 1 0 -0.542062 2.493244 -0.458157 15 8 0 -1.816237 1.170317 0.397517 16 16 0 -2.138621 -0.394445 -0.084864 17 8 0 -1.884678 -0.626525 -1.502799 18 1 0 -0.811800 -2.276398 0.709588 19 1 0 -0.427040 2.267207 1.336226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148406 0.7730967 0.6485257 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 344.1431198445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006364 -0.001793 0.000348 Ang= -0.76 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) = -0.774169672287E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 0.000064336 0.000313490 -0.000040804 2 6 -0.000081210 -0.000065906 0.000076809 3 6 0.000517733 -0.000183935 0.000062191 4 6 -0.001081132 0.000484093 -0.000209847 5 6 0.000192439 -0.000016238 -0.000076922 6 6 0.000090930 -0.000363730 0.000144451 7 1 0.000095451 -0.000200618 -0.000151604 8 1 0.000005117 0.000004878 0.000053705 9 1 0.000004605 0.000036185 0.000033171 10 6 -0.000481494 -0.000054550 -0.000035974 11 6 -0.000175993 0.000161392 0.000094612 12 1 -0.000010348 -0.000084403 -0.000090265 13 1 -0.000035408 -0.000007902 -0.000104637 14 1 -0.000089980 -0.000053072 0.000303819 15 8 0.000474609 0.001932267 -0.000512725 16 16 0.000699018 -0.002179192 -0.000299813 17 8 -0.000263693 0.000689380 0.000383761 18 1 -0.000047678 -0.000288866 0.000115629 19 1 0.000122700 -0.000123273 0.000254445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179192 RMS 0.000478017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001686281 RMS 0.000284746 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 21 22 DE= -1.01D-04 DEPred=-7.47D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 3.6635D+00 9.3698D-01 Trust test= 1.35D+00 RLast= 3.12D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00007 0.00553 0.01201 0.01560 0.01749 Eigenvalues --- 0.02088 0.02094 0.02110 0.02117 0.02131 Eigenvalues --- 0.02135 0.04314 0.05907 0.06885 0.07369 Eigenvalues --- 0.09353 0.11097 0.11217 0.12445 0.12769 Eigenvalues --- 0.14459 0.15998 0.16000 0.16020 0.16033 Eigenvalues --- 0.19630 0.21323 0.21944 0.22002 0.22661 Eigenvalues --- 0.24083 0.24555 0.24667 0.30915 0.32396 Eigenvalues --- 0.32839 0.33571 0.34768 0.34809 0.34960 Eigenvalues --- 0.35007 0.35027 0.35563 0.38632 0.41120 Eigenvalues --- 0.43390 0.44642 0.44931 0.46005 0.46975 Eigenvalues --- 0.51824 Eigenvalue 1 is 7.15D-05 Eigenvector: D43 D44 D45 D28 D29 1 -0.36581 -0.36548 -0.36130 0.29003 0.27306 D31 D27 D32 D30 D47 1 0.27009 0.26762 0.25312 0.24767 0.20455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.12890432D-05. DidBck=F Rises=F En-DIIS coefs: 0.84274 0.00000 0.00000 0.00000 0.15726 Iteration 1 RMS(Cart)= 0.12596866 RMS(Int)= 0.24979224 Iteration 2 RMS(Cart)= 0.10470126 RMS(Int)= 0.17907783 Iteration 3 RMS(Cart)= 0.07734805 RMS(Int)= 0.11482699 Iteration 4 RMS(Cart)= 0.07143089 RMS(Int)= 0.05980917 Iteration 5 RMS(Cart)= 0.04687303 RMS(Int)= 0.03538247 Iteration 6 RMS(Cart)= 0.01063172 RMS(Int)= 0.03447327 Iteration 7 RMS(Cart)= 0.00043541 RMS(Int)= 0.03447188 Iteration 8 RMS(Cart)= 0.00002138 RMS(Int)= 0.03447188 Iteration 9 RMS(Cart)= 0.00000176 RMS(Int)= 0.03447188 Iteration 10 RMS(Cart)= 0.00000009 RMS(Int)= 0.03447188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63469 -0.00009 0.00057 -0.01066 -0.00084 2.63385 R2 2.64643 -0.00034 -0.00042 0.00592 0.01956 2.66599 R3 2.05767 0.00001 0.00009 -0.00156 -0.00147 2.05620 R4 2.65703 0.00004 -0.00085 0.01767 0.01213 2.66915 R5 2.05723 -0.00004 -0.00011 0.00141 0.00130 2.05853 R6 2.65716 0.00049 0.00086 -0.01637 -0.02724 2.62992 R7 2.80953 -0.00005 0.00006 0.00342 0.03826 2.84778 R8 2.65603 -0.00027 -0.00133 0.01678 0.00614 2.66217 R9 2.83825 0.00038 -0.00053 0.01649 -0.01552 2.82273 R10 2.63486 0.00001 0.00067 -0.01085 -0.00545 2.62941 R11 2.05949 -0.00008 -0.00017 0.00058 0.00041 2.05991 R12 2.05662 0.00000 0.00002 -0.00069 -0.00067 2.05595 R13 2.09212 0.00016 0.00016 0.00961 0.00977 2.10189 R14 3.46174 0.00031 -0.00146 -0.01290 0.01366 3.47540 R15 2.08597 0.00031 0.00067 0.00186 0.00253 2.08851 R16 2.09853 0.00013 0.00014 0.01237 0.01252 2.11105 R17 2.70397 0.00059 0.00118 -0.02909 -0.06092 2.64305 R18 2.10203 -0.00029 -0.00093 -0.00220 -0.00313 2.09890 R19 3.15369 0.00169 0.00262 0.03213 0.02645 3.18014 R20 2.75724 0.00042 0.00004 0.00823 0.00827 2.76551 A1 2.09423 0.00007 0.00052 -0.00626 0.00077 2.09500 A2 2.09486 -0.00003 -0.00045 0.00644 0.00273 2.09759 A3 2.09409 -0.00005 -0.00007 -0.00015 -0.00349 2.09060 A4 2.10232 0.00003 -0.00098 0.01488 0.00126 2.10358 A5 2.09077 -0.00002 0.00027 -0.00433 0.00225 2.09301 A6 2.09009 -0.00001 0.00071 -0.01053 -0.00350 2.08658 A7 2.08785 -0.00018 0.00033 -0.01101 -0.01229 2.07557 A8 2.09294 -0.00030 0.00348 -0.06689 -0.01173 2.08120 A9 2.10233 0.00048 -0.00387 0.07864 0.02247 2.12480 A10 2.08438 -0.00001 0.00075 -0.00268 0.02519 2.10957 A11 2.14689 0.00000 -0.00686 0.08699 -0.03528 2.11162 A12 2.05181 0.00002 0.00610 -0.08329 0.00870 2.06051 A13 2.10540 0.00002 -0.00099 0.01061 -0.01201 2.09339 A14 2.09106 -0.00002 0.00065 -0.00760 0.00387 2.09493 A15 2.08673 0.00000 0.00034 -0.00301 0.00813 2.09486 A16 2.09209 0.00007 0.00038 -0.00531 -0.00296 2.08913 A17 2.09514 -0.00004 -0.00001 -0.00049 -0.00148 2.09365 A18 2.09593 -0.00003 -0.00037 0.00581 0.00445 2.10039 A19 1.93262 0.00024 0.00169 -0.02459 -0.02194 1.91069 A20 1.91187 -0.00026 -0.00438 0.10462 0.07315 1.98502 A21 1.96142 -0.00007 0.00022 -0.01734 -0.00429 1.95713 A22 1.88493 -0.00003 0.00334 -0.04827 -0.03995 1.84497 A23 1.85740 -0.00009 -0.00138 -0.01179 -0.01666 1.84074 A24 1.91353 0.00021 0.00079 -0.00828 0.00276 1.91629 A25 1.94829 -0.00033 0.00198 -0.05682 -0.03942 1.90888 A26 2.02997 0.00031 -0.00236 0.00878 -0.16032 1.86965 A27 1.93435 0.00005 -0.00005 0.01849 0.07832 2.01267 A28 1.83348 0.00014 -0.00498 0.08787 0.12090 1.95438 A29 1.90640 0.00015 0.00037 0.00469 -0.00349 1.90291 A30 1.80201 -0.00031 0.00508 -0.05985 0.01263 1.81464 A31 2.14574 -0.00076 0.00093 -0.09638 -0.24569 1.90005 A32 1.68275 0.00055 0.00463 -0.04684 -0.12422 1.55853 A33 1.87525 0.00003 -0.00075 0.02208 -0.00225 1.87300 A34 1.97841 -0.00085 -0.00384 -0.03177 -0.02363 1.95478 D1 -0.00857 0.00000 0.00000 0.00682 0.00777 -0.00080 D2 3.12886 0.00000 -0.00058 0.01264 0.01546 -3.13886 D3 3.13859 0.00000 0.00041 -0.00017 -0.00061 3.13798 D4 -0.00717 0.00000 -0.00017 0.00565 0.00708 -0.00009 D5 0.00417 -0.00005 -0.00120 -0.01127 -0.01422 -0.01005 D6 -3.12967 -0.00006 -0.00145 -0.01411 -0.01662 3.13689 D7 3.14020 -0.00005 -0.00161 -0.00426 -0.00585 3.13435 D8 0.00636 -0.00006 -0.00186 -0.00710 -0.00825 -0.00189 D9 0.00102 0.00007 0.00177 0.00874 0.01284 0.01386 D10 3.13059 -0.00001 -0.00157 0.07880 0.08474 -3.06786 D11 -3.13642 0.00007 0.00235 0.00291 0.00517 -3.13125 D12 -0.00684 -0.00002 -0.00099 0.07297 0.07706 0.07022 D13 0.01080 -0.00008 -0.00233 -0.01980 -0.02706 -0.01626 D14 -3.11500 -0.00027 -0.00172 -0.09704 -0.10269 3.06549 D15 -3.11871 0.00001 0.00088 -0.08922 -0.10059 3.06389 D16 0.03868 -0.00018 0.00150 -0.16646 -0.17622 -0.13754 D17 1.77128 -0.00006 0.02172 -0.42971 -0.40814 1.36314 D18 -2.43484 -0.00010 0.02409 -0.43854 -0.42604 -2.86088 D19 -0.30330 -0.00006 0.02218 -0.38666 -0.37023 -0.67353 D20 -1.38243 -0.00015 0.01843 -0.35970 -0.33439 -1.71682 D21 0.69464 -0.00019 0.02080 -0.36853 -0.35229 0.34234 D22 2.82617 -0.00015 0.01889 -0.31665 -0.29648 2.52969 D23 -0.01529 0.00003 0.00116 0.01543 0.02087 0.00558 D24 3.12320 0.00003 0.00118 0.01448 0.01744 3.14064 D25 3.11137 0.00021 0.00043 0.08998 0.09394 -3.07788 D26 -0.03333 0.00021 0.00045 0.08904 0.09050 0.05717 D27 -2.43359 0.00021 -0.04461 0.94129 0.91395 -1.51964 D28 -0.33033 0.00036 -0.05143 1.02020 0.93234 0.60201 D29 1.72029 0.00021 -0.04645 0.96180 0.89171 2.61201 D30 0.72351 0.00003 -0.04396 0.86475 0.84024 1.56375 D31 2.82678 0.00018 -0.05077 0.94367 0.85862 -2.59778 D32 -1.40578 0.00002 -0.04579 0.88527 0.81800 -0.58779 D33 0.00782 0.00003 0.00061 0.00003 -0.00010 0.00772 D34 -3.14153 0.00004 0.00087 0.00284 0.00228 -3.13925 D35 -3.13068 0.00003 0.00059 0.00099 0.00334 -3.12734 D36 0.00316 0.00004 0.00084 0.00380 0.00572 0.00888 D37 -1.01666 0.00023 -0.00145 0.17131 0.19420 -0.82246 D38 1.02479 -0.00045 -0.00395 0.12392 0.12267 1.14746 D39 1.08963 0.00036 -0.00002 0.17381 0.18459 1.27422 D40 3.13108 -0.00032 -0.00252 0.12641 0.11305 -3.03905 D41 3.10660 0.00035 0.00063 0.12883 0.14519 -3.03139 D42 -1.13513 -0.00033 -0.00187 0.08143 0.07366 -1.06148 D43 -0.24794 0.00006 0.07701 -1.26851 -1.12527 -1.37321 D44 1.91573 -0.00005 0.07434 -1.26800 -1.19617 0.71956 D45 -2.37019 0.00005 0.07479 -1.25345 -1.14159 2.77141 D46 0.84054 -0.00020 -0.04942 0.68600 0.55643 1.39697 D47 -1.11695 -0.00026 -0.04972 0.69450 0.62153 -0.49542 Item Value Threshold Converged? Maximum Force 0.001686 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 1.427671 0.001800 NO RMS Displacement 0.385901 0.001200 NO Predicted change in Energy=-7.391149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900338 -0.948244 0.234675 2 6 0 -1.656526 -1.529257 -0.006066 3 6 0 -0.539902 -0.726448 -0.328053 4 6 0 -0.698113 0.655067 -0.384577 5 6 0 -1.952790 1.249307 -0.145259 6 6 0 -3.052066 0.452297 0.158762 7 1 0 0.725921 -1.764458 -1.723040 8 1 0 -3.757563 -1.572282 0.478978 9 1 0 -1.542041 -2.611071 0.050545 10 6 0 0.767636 -1.389632 -0.676657 11 6 0 0.470508 1.553745 -0.625229 12 1 0 -2.061027 2.332959 -0.192195 13 1 0 -4.024523 0.904164 0.342610 14 1 0 0.959202 1.795232 0.349868 15 8 0 1.336731 0.879647 -1.492087 16 16 0 2.213592 -0.255057 -0.611418 17 8 0 2.387301 0.149336 0.784278 18 1 0 0.962327 -2.280372 -0.052060 19 1 0 0.239930 2.500130 -1.158915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393772 0.000000 3 C 2.436702 1.412454 0.000000 4 C 2.793541 2.415180 1.391693 0.000000 5 C 2.423102 2.797778 2.435831 1.408761 0.000000 6 C 1.410779 2.429250 2.817338 2.424340 1.391424 7 H 4.201025 2.946078 2.150759 3.110219 4.329858 8 H 1.088092 2.156729 3.423460 3.881630 3.407088 9 H 2.154965 1.089328 2.167816 3.401353 3.887104 10 C 3.805179 2.519077 1.506982 2.532692 3.827154 11 C 4.285089 3.796384 2.511677 1.493724 2.489062 12 H 3.413642 3.887799 3.419393 2.170222 1.090055 13 H 2.169529 3.413286 3.905287 3.414066 2.156204 14 H 4.736664 4.245109 3.010940 2.141514 3.003812 15 O 4.927032 4.119546 2.730616 2.327575 3.573729 16 S 5.229594 4.119204 2.807888 3.059054 4.454117 17 O 5.428248 4.449140 3.251584 3.337928 4.572785 18 H 4.095969 2.724826 2.178886 3.388868 4.578780 19 H 4.867716 4.600170 3.421882 2.209928 2.720309 6 7 8 9 10 6 C 0.000000 7 H 4.767428 0.000000 8 H 2.167761 4.998745 0.000000 9 H 3.417033 3.001001 2.484186 0.000000 10 C 4.322124 1.112273 4.674001 2.712074 0.000000 11 C 3.773110 3.504411 5.372886 4.674689 2.958783 12 H 2.154582 5.186463 4.310409 4.977119 4.700396 13 H 1.087960 5.827107 2.494524 4.313340 5.409731 14 H 4.234415 4.125865 5.796957 5.075561 3.351688 15 O 4.708446 2.723549 5.987394 4.780392 2.477584 16 S 5.368489 2.393148 6.211179 4.482607 1.839104 17 O 5.483591 3.565030 6.388782 4.857771 2.669470 18 H 4.860789 1.764718 4.802161 2.528190 1.105189 19 H 4.094769 4.329104 5.936935 5.546404 3.954908 11 12 13 14 15 11 C 0.000000 12 H 2.683908 0.000000 13 H 4.643702 2.486521 0.000000 14 H 1.117117 3.115248 5.062763 0.000000 15 O 1.398640 3.917472 5.666546 2.091320 0.000000 16 S 2.512031 5.014573 6.416232 2.588677 1.682860 17 O 2.762819 5.050676 6.471191 2.221970 2.611300 18 H 3.907795 5.517529 5.930067 4.095376 3.492789 19 H 1.110690 2.501379 4.794501 1.814018 1.984929 16 17 18 19 16 S 0.000000 17 O 1.463447 0.000000 18 H 2.445494 2.938280 0.000000 19 H 3.433097 3.730072 4.959857 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 2.977536 -0.822674 -0.130187 2 6 0 1.742918 -1.446965 0.038869 3 6 0 0.560816 -0.681537 0.147401 4 6 0 0.647026 0.705098 0.066041 5 6 0 1.891649 1.343308 -0.101919 6 6 0 3.054230 0.584518 -0.195211 7 1 0 -0.804997 -1.638681 1.505413 8 1 0 3.885063 -1.417654 -0.209794 9 1 0 1.686142 -2.533543 0.091390 10 6 0 -0.745428 -1.379728 0.425345 11 6 0 -0.581947 1.554037 0.077933 12 1 0 1.943233 2.430320 -0.164873 13 1 0 4.019115 1.070702 -0.322800 14 1 0 -0.967847 1.661934 -0.964848 15 8 0 -1.508349 0.925729 0.916503 16 16 0 -2.226021 -0.345257 0.078913 17 8 0 -2.259291 -0.101647 -1.363732 18 1 0 -0.826421 -2.341417 -0.113209 19 1 0 -0.457639 2.563453 0.524317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2590463 0.7385136 0.6259821 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 345.4154442634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997410 -0.069602 -0.018074 0.001309 Ang= -8.25 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) = -0.674213468394E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 0.9980 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 0.001906479 0.006006034 -0.000823295 2 6 0.000726157 0.000544918 -0.000797299 3 6 0.005878196 -0.015778935 -0.003193557 4 6 -0.014451511 0.011933393 0.007007332 5 6 -0.000925475 -0.003159779 0.001053875 6 6 0.000534826 -0.006749265 0.000488200 7 1 -0.001791355 0.000763760 0.001175803 8 1 0.000169228 0.000221152 0.000104891 9 1 -0.000202812 0.000733201 0.000013067 10 6 -0.002410257 -0.005375693 0.004161758 11 6 -0.016787292 0.018747526 0.003715838 12 1 0.000316361 -0.000911365 -0.000270202 13 1 0.000137887 -0.000493789 -0.000098429 14 1 0.000301972 0.004972612 0.000593393 15 8 0.026589837 0.011762993 -0.013350293 16 16 0.002406844 -0.028254359 -0.003816482 17 8 0.001653691 0.004256938 0.001459635 18 1 -0.001626970 0.001530316 0.001396636 19 1 -0.002425807 -0.000749658 0.001179127 ------------------------------------------------------------------- Cartesian Forces: Max 0.028254359 RMS 0.007729426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031052511 RMS 0.005311592 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 -- RFO/linear search Update second derivatives using D2CorX and points 21 23 22 DE= 1.00D-02 DEPred=-7.39D-03 R=-1.35D+00 Trust test=-1.35D+00 RLast= 3.24D+00 DXMaxT set to 1.09D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63687. Iteration 1 RMS(Cart)= 0.11379503 RMS(Int)= 0.12760723 Iteration 2 RMS(Cart)= 0.07932926 RMS(Int)= 0.06103510 Iteration 3 RMS(Cart)= 0.06814539 RMS(Int)= 0.01060727 Iteration 4 RMS(Cart)= 0.00761652 RMS(Int)= 0.00805379 Iteration 5 RMS(Cart)= 0.00010147 RMS(Int)= 0.00805333 Iteration 6 RMS(Cart)= 0.00000044 RMS(Int)= 0.00805333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63385 -0.00254 0.00054 0.00000 -0.00149 2.63236 R2 2.66599 -0.00668 -0.01245 0.00000 -0.01560 2.65039 R3 2.05620 -0.00024 0.00094 0.00000 0.00094 2.05713 R4 2.66915 -0.00320 -0.00772 0.00000 -0.00663 2.66252 R5 2.05853 -0.00075 -0.00083 0.00000 -0.00083 2.05770 R6 2.62992 0.01777 0.01735 0.00000 0.02057 2.65048 R7 2.84778 -0.00296 -0.02436 0.00000 -0.03083 2.81695 R8 2.66217 -0.00143 -0.00391 0.00000 -0.00191 2.66026 R9 2.82273 0.01483 0.00989 0.00000 0.01626 2.83899 R10 2.62941 0.00021 0.00347 0.00000 0.00237 2.63178 R11 2.05991 -0.00093 -0.00026 0.00000 -0.00026 2.05964 R12 2.05595 -0.00034 0.00043 0.00000 0.00043 2.05637 R13 2.10189 -0.00130 -0.00622 0.00000 -0.00622 2.09567 R14 3.47540 0.00160 -0.00870 0.00000 -0.01364 3.46176 R15 2.08851 -0.00073 -0.00161 0.00000 -0.00161 2.08689 R16 2.11105 0.00172 -0.00797 0.00000 -0.00797 2.10307 R17 2.64305 0.03105 0.03880 0.00000 0.04531 2.68836 R18 2.09890 -0.00070 0.00199 0.00000 0.00199 2.10089 R19 3.18014 0.01887 -0.01685 0.00000 -0.01699 3.16316 R20 2.76551 0.00276 -0.00527 0.00000 -0.00527 2.76025 A1 2.09500 0.00238 -0.00049 0.00000 -0.00185 2.09314 A2 2.09759 -0.00110 -0.00174 0.00000 -0.00105 2.09653 A3 2.09060 -0.00128 0.00222 0.00000 0.00291 2.09351 A4 2.10358 0.00103 -0.00080 0.00000 0.00217 2.10576 A5 2.09301 -0.00065 -0.00143 0.00000 -0.00292 2.09010 A6 2.08658 -0.00038 0.00223 0.00000 0.00075 2.08733 A7 2.07557 -0.00195 0.00782 0.00000 0.00780 2.08337 A8 2.08120 -0.00672 0.00747 0.00000 -0.00485 2.07636 A9 2.12480 0.00862 -0.01431 0.00000 -0.00143 2.12338 A10 2.10957 -0.00402 -0.01604 0.00000 -0.02189 2.08768 A11 2.11162 -0.00209 0.02247 0.00000 0.04843 2.16005 A12 2.06051 0.00611 -0.00554 0.00000 -0.02509 2.03542 A13 2.09339 0.00075 0.00765 0.00000 0.01243 2.10582 A14 2.09493 -0.00067 -0.00246 0.00000 -0.00485 2.09007 A15 2.09486 -0.00008 -0.00518 0.00000 -0.00756 2.08729 A16 2.08913 0.00181 0.00188 0.00000 0.00144 2.09057 A17 2.09365 -0.00129 0.00095 0.00000 0.00117 2.09482 A18 2.10039 -0.00052 -0.00284 0.00000 -0.00261 2.09777 A19 1.91069 -0.00362 0.01397 0.00000 0.01380 1.92449 A20 1.98502 0.00324 -0.04659 0.00000 -0.04074 1.94428 A21 1.95713 -0.00111 0.00273 0.00000 -0.00001 1.95712 A22 1.84497 0.00003 0.02545 0.00000 0.02591 1.87088 A23 1.84074 0.00132 0.01061 0.00000 0.01129 1.85202 A24 1.91629 0.00002 -0.00176 0.00000 -0.00543 1.91086 A25 1.90888 -0.00201 0.02510 0.00000 0.01628 1.92516 A26 1.86965 -0.00379 0.10210 0.00000 0.14354 2.01318 A27 2.01267 0.00312 -0.04988 0.00000 -0.06054 1.95213 A28 1.95438 0.00020 -0.07700 0.00000 -0.08816 1.86622 A29 1.90291 -0.00172 0.00222 0.00000 0.00528 1.90819 A30 1.81464 0.00449 -0.00804 0.00000 -0.02266 1.79198 A31 1.90005 0.00659 0.15647 0.00000 0.19756 2.09761 A32 1.55853 0.00485 0.07911 0.00000 0.09841 1.65695 A33 1.87300 -0.00114 0.00143 0.00000 0.00458 1.87758 A34 1.95478 -0.00542 0.01505 0.00000 0.01273 1.96751 D1 -0.00080 0.00021 -0.00495 0.00000 -0.00481 -0.00561 D2 -3.13886 0.00052 -0.00984 0.00000 -0.01046 3.13386 D3 3.13798 -0.00008 0.00039 0.00000 0.00077 3.13874 D4 -0.00009 0.00023 -0.00451 0.00000 -0.00489 -0.00497 D5 -0.01005 -0.00042 0.00906 0.00000 0.00956 -0.00050 D6 3.13689 -0.00028 0.01058 0.00000 0.01055 -3.13574 D7 3.13435 -0.00013 0.00373 0.00000 0.00399 3.13834 D8 -0.00189 0.00001 0.00525 0.00000 0.00499 0.00309 D9 0.01386 0.00040 -0.00818 0.00000 -0.00914 0.00472 D10 -3.06786 0.00101 -0.05397 0.00000 -0.05550 -3.12336 D11 -3.13125 0.00009 -0.00329 0.00000 -0.00350 -3.13475 D12 0.07022 0.00070 -0.04908 0.00000 -0.04987 0.02035 D13 -0.01626 -0.00084 0.01724 0.00000 0.01848 0.00222 D14 3.06549 -0.00074 0.06540 0.00000 0.06788 3.13337 D15 3.06389 -0.00203 0.06406 0.00000 0.06603 3.12992 D16 -0.13754 -0.00193 0.11223 0.00000 0.11543 -0.02211 D17 1.36314 -0.00125 0.25993 0.00000 0.26048 1.62362 D18 -2.86088 -0.00165 0.27133 0.00000 0.27634 -2.58454 D19 -0.67353 0.00008 0.23579 0.00000 0.23755 -0.43598 D20 -1.71682 -0.00023 0.21296 0.00000 0.21269 -1.50413 D21 0.34234 -0.00062 0.22436 0.00000 0.22855 0.57089 D22 2.52969 0.00110 0.18882 0.00000 0.18976 2.71945 D23 0.00558 0.00070 -0.01329 0.00000 -0.01392 -0.00834 D24 3.14064 0.00035 -0.01110 0.00000 -0.01096 3.12968 D25 -3.07788 0.00087 -0.05983 0.00000 -0.06234 -3.14023 D26 0.05717 0.00052 -0.05764 0.00000 -0.05938 -0.00221 D27 -1.51964 -0.00124 -0.58207 0.00000 -0.58670 -2.10634 D28 0.60201 -0.00443 -0.59378 0.00000 -0.59216 0.00985 D29 2.61201 0.00037 -0.56790 0.00000 -0.56294 2.04907 D30 1.56375 -0.00147 -0.53512 0.00000 -0.53865 1.02510 D31 -2.59778 -0.00466 -0.54683 0.00000 -0.54411 3.14129 D32 -0.58779 0.00013 -0.52096 0.00000 -0.51489 -1.10267 D33 0.00772 -0.00008 0.00006 0.00000 -0.00023 0.00749 D34 -3.13925 -0.00022 -0.00145 0.00000 -0.00122 -3.14046 D35 -3.12734 0.00028 -0.00213 0.00000 -0.00320 -3.13054 D36 0.00888 0.00014 -0.00364 0.00000 -0.00418 0.00470 D37 -0.82246 0.00496 -0.12368 0.00000 -0.12945 -0.95190 D38 1.14746 0.00072 -0.07812 0.00000 -0.07944 1.06802 D39 1.27422 0.00238 -0.11756 0.00000 -0.11935 1.15486 D40 -3.03905 -0.00186 -0.07200 0.00000 -0.06934 -3.10840 D41 -3.03139 0.00392 -0.09247 0.00000 -0.09528 -3.12667 D42 -1.06148 -0.00031 -0.04691 0.00000 -0.04527 -1.10675 D43 -1.37321 0.01196 0.71665 0.00000 0.71142 -0.66179 D44 0.71956 0.00718 0.76180 0.00000 0.76644 1.48600 D45 2.77141 0.00787 0.72704 0.00000 0.72224 -2.78954 D46 1.39697 -0.00889 -0.35437 0.00000 -0.34049 1.05647 D47 -0.49542 -0.00903 -0.39583 0.00000 -0.39235 -0.88776 Item Value Threshold Converged? Maximum Force 0.031053 0.000450 NO RMS Force 0.005312 0.000300 NO Maximum Displacement 1.016739 0.001800 NO RMS Displacement 0.252968 0.001200 NO Predicted change in Energy=-1.178704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854681 -0.951798 0.301114 2 6 0 -1.633277 -1.532085 -0.033326 3 6 0 -0.533868 -0.730895 -0.400104 4 6 0 -0.676087 0.664294 -0.421084 5 6 0 -1.911481 1.242940 -0.073621 6 6 0 -2.995384 0.443502 0.280778 7 1 0 0.795763 -1.547425 -1.870629 8 1 0 -3.699249 -1.579159 0.580659 9 1 0 -1.525127 -2.615330 -0.009588 10 6 0 0.748753 -1.392336 -0.773553 11 6 0 0.431729 1.611051 -0.786301 12 1 0 -2.021242 2.327305 -0.078370 13 1 0 -3.947246 0.898712 0.547032 14 1 0 0.639888 2.305865 0.057764 15 8 0 1.667796 0.997642 -1.132289 16 16 0 2.191395 -0.362983 -0.309860 17 8 0 2.163065 -0.191573 1.140431 18 1 0 0.848795 -2.393321 -0.317943 19 1 0 0.188713 2.200658 -1.696950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392986 0.000000 3 C 2.434477 1.408947 0.000000 4 C 2.807062 2.427066 1.402576 0.000000 5 C 2.418042 2.789227 2.429081 1.407750 0.000000 6 C 1.402524 2.420111 2.811027 2.433207 1.392676 7 H 4.289170 3.045678 2.144081 3.026421 4.283053 8 H 1.088588 2.155791 3.420685 3.895649 3.404180 9 H 2.152112 1.088890 2.164761 3.412643 3.878095 10 C 3.785989 2.498305 1.490665 2.526684 3.809387 11 C 4.307105 3.835430 2.562467 1.502327 2.476702 12 H 3.404577 3.879102 3.415901 2.166218 1.089916 13 H 2.162998 3.405883 3.899209 3.419456 2.155931 14 H 4.783681 4.461551 3.287744 2.157740 2.767048 15 O 5.129109 4.301665 2.893313 2.471987 3.740611 16 S 5.116920 4.008913 2.751465 3.047970 4.412300 17 O 5.143945 4.193672 3.152390 3.351361 4.487057 18 H 4.022058 2.642615 2.163831 3.418320 4.571784 19 H 4.815858 4.474445 3.286021 2.176264 2.821920 6 7 8 9 10 6 C 0.000000 7 H 4.792196 0.000000 8 H 2.162525 5.120054 0.000000 9 H 3.406233 3.160764 2.479687 0.000000 10 C 4.301218 1.108981 4.653333 2.692561 0.000000 11 C 3.774511 3.359205 5.395461 4.721744 3.020099 12 H 2.150966 5.114806 4.302382 4.967947 4.689550 13 H 1.088186 5.858737 2.490478 4.304065 5.389364 14 H 4.090640 4.311709 5.847644 5.376801 3.792049 15 O 4.903986 2.789795 6.195100 4.950635 2.585600 16 S 5.282229 2.405554 6.080444 4.356118 1.831884 17 O 5.268009 3.574119 6.050245 4.560691 2.665604 18 H 4.814949 1.768950 4.706915 2.404137 1.104336 19 H 4.139744 3.800895 5.881392 5.383139 3.751788 11 12 13 14 15 11 C 0.000000 12 H 2.651651 0.000000 13 H 4.632561 2.478204 0.000000 14 H 1.112898 2.664696 4.822993 0.000000 15 O 1.422617 4.060511 5.861621 2.045548 0.000000 16 S 2.687049 5.003753 6.325271 3.108870 1.673871 17 O 3.155832 5.033751 6.235122 3.119204 2.612428 18 H 4.053183 5.529811 5.881128 4.718807 3.582255 19 H 1.111744 2.742214 4.882281 1.814841 1.988411 16 17 18 19 16 S 0.000000 17 O 1.460660 0.000000 18 H 2.434114 2.949890 0.000000 19 H 3.536525 4.203756 4.841695 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 2.913642 -0.875511 -0.141055 2 6 0 1.682783 -1.440242 0.185248 3 6 0 0.538056 -0.632081 0.332239 4 6 0 0.644954 0.753297 0.141140 5 6 0 1.890871 1.314873 -0.196623 6 6 0 3.019081 0.509820 -0.332925 7 1 0 -0.889329 -1.255219 1.805791 8 1 0 3.793122 -1.507723 -0.249897 9 1 0 1.602666 -2.516959 0.326467 10 6 0 -0.755107 -1.273005 0.705107 11 6 0 -0.511467 1.704562 0.262685 12 1 0 1.974143 2.389766 -0.356582 13 1 0 3.978708 0.951985 -0.593224 14 1 0 -0.665248 2.249882 -0.695188 15 8 0 -1.757109 1.108423 0.604496 16 16 0 -2.178260 -0.382851 -0.028417 17 8 0 -2.033718 -0.440770 -1.480753 18 1 0 -0.793248 -2.336173 0.408833 19 1 0 -0.358911 2.438553 1.083635 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0857642 0.7545735 0.6337940 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 343.8492767548 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.023949 -0.006564 0.001332 Ang= -2.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998945 0.044345 0.011959 0.000063 Ang= 5.26 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) = -0.776164649182E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 0.000221067 0.001324584 -0.000113024 2 6 0.000334904 0.000080077 -0.000085052 3 6 0.001198706 -0.002599865 -0.000427007 4 6 -0.002805313 0.001542331 -0.000713945 5 6 0.000234937 -0.000560730 0.000089821 6 6 0.000065640 -0.001476892 0.000276191 7 1 -0.000508288 0.000040865 0.000107193 8 1 0.000001561 0.000005065 0.000063904 9 1 -0.000060782 0.000128069 0.000000415 10 6 0.000248143 0.000118414 0.000582027 11 6 -0.001340780 0.002243944 0.002293801 12 1 0.000049900 -0.000185777 -0.000133100 13 1 -0.000026850 -0.000057596 -0.000087327 14 1 0.000040148 0.000355945 -0.000362463 15 8 0.003922711 0.003828450 -0.002148787 16 16 -0.001215364 -0.005675669 -0.000551755 17 8 0.000042895 0.001407971 0.000554493 18 1 -0.000338550 -0.000054657 0.000603481 19 1 -0.000064684 -0.000464529 0.000051133 ------------------------------------------------------------------- Cartesian Forces: Max 0.005675669 RMS 0.001379688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003738785 RMS 0.000831046 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 Update second derivatives using D2CorX and points 22 24 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00657 0.01254 0.01513 0.01740 Eigenvalues --- 0.02088 0.02094 0.02110 0.02117 0.02131 Eigenvalues --- 0.02135 0.04308 0.06128 0.06808 0.07288 Eigenvalues --- 0.09383 0.11167 0.11356 0.12424 0.12677 Eigenvalues --- 0.14629 0.15996 0.16001 0.16020 0.16036 Eigenvalues --- 0.18368 0.20995 0.22001 0.22412 0.22741 Eigenvalues --- 0.23439 0.24483 0.24824 0.30536 0.32531 Eigenvalues --- 0.33274 0.33594 0.34306 0.34902 0.34933 Eigenvalues --- 0.35009 0.35015 0.36462 0.38571 0.42256 Eigenvalues --- 0.43455 0.44860 0.45153 0.46044 0.46965 Eigenvalues --- 0.51813 RFO step: Lambda=-4.09721275D-04 EMin= 3.33829653D-04 Quartic linear search produced a step of -0.19434. Iteration 1 RMS(Cart)= 0.02697064 RMS(Int)= 0.00082323 Iteration 2 RMS(Cart)= 0.00045122 RMS(Int)= 0.00073350 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00073350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 -0.00036 0.00045 -0.00169 -0.00143 2.63093 R2 2.65039 -0.00143 -0.00077 -0.00117 -0.00222 2.64817 R3 2.05713 0.00001 0.00010 -0.00012 -0.00002 2.05711 R4 2.66252 -0.00059 -0.00107 0.00158 0.00059 2.66312 R5 2.05770 -0.00013 -0.00009 -0.00008 -0.00017 2.05753 R6 2.65048 0.00232 0.00130 -0.00018 0.00139 2.65188 R7 2.81695 -0.00146 -0.00144 -0.00344 -0.00559 2.81136 R8 2.66026 -0.00048 -0.00082 0.00073 0.00010 2.66036 R9 2.83899 0.00250 -0.00014 0.00647 0.00702 2.84601 R10 2.63178 0.00019 0.00060 -0.00083 -0.00031 2.63147 R11 2.05964 -0.00019 -0.00003 -0.00041 -0.00044 2.05920 R12 2.05637 -0.00002 0.00005 -0.00014 -0.00009 2.05628 R13 2.09567 -0.00013 -0.00069 0.00024 -0.00045 2.09522 R14 3.46176 -0.00073 0.00000 -0.00555 -0.00617 3.45559 R15 2.08689 0.00027 -0.00018 0.00182 0.00164 2.08853 R16 2.10307 -0.00005 -0.00088 0.00269 0.00181 2.10488 R17 2.68836 0.00368 0.00303 0.00150 0.00526 2.69361 R18 2.10089 -0.00027 0.00022 -0.00278 -0.00256 2.09834 R19 3.16316 0.00374 -0.00184 0.02198 0.02021 3.18337 R20 2.76025 0.00071 -0.00058 0.00211 0.00152 2.76177 A1 2.09314 0.00028 0.00021 -0.00014 -0.00006 2.09308 A2 2.09653 -0.00013 -0.00033 0.00050 0.00024 2.09677 A3 2.09351 -0.00015 0.00011 -0.00036 -0.00018 2.09333 A4 2.10576 0.00013 -0.00067 0.00135 0.00091 2.10666 A5 2.09010 -0.00011 0.00013 -0.00066 -0.00064 2.08946 A6 2.08733 -0.00002 0.00054 -0.00069 -0.00027 2.08706 A7 2.08337 -0.00014 0.00087 -0.00142 -0.00048 2.08289 A8 2.07636 -0.00102 0.00322 -0.00949 -0.00724 2.06911 A9 2.12338 0.00116 -0.00409 0.01082 0.00769 2.13106 A10 2.08768 -0.00077 -0.00064 -0.00042 -0.00166 2.08602 A11 2.16005 0.00002 -0.00256 0.00344 0.00323 2.16328 A12 2.03542 0.00074 0.00319 -0.00321 -0.00184 2.03357 A13 2.10582 0.00024 -0.00008 0.00091 0.00127 2.10708 A14 2.09007 -0.00019 0.00019 -0.00105 -0.00108 2.08899 A15 2.08729 -0.00005 -0.00011 0.00014 -0.00019 2.08710 A16 2.09057 0.00025 0.00029 -0.00026 0.00001 2.09058 A17 2.09482 -0.00018 0.00006 -0.00045 -0.00037 2.09445 A18 2.09777 -0.00007 -0.00036 0.00071 0.00036 2.09814 A19 1.92449 -0.00006 0.00158 -0.00151 0.00002 1.92451 A20 1.94428 -0.00018 -0.00630 0.01790 0.01190 1.95618 A21 1.95712 -0.00054 0.00084 -0.00640 -0.00567 1.95145 A22 1.87088 0.00013 0.00273 -0.00452 -0.00175 1.86914 A23 1.85202 0.00021 0.00104 -0.00316 -0.00208 1.84994 A24 1.91086 0.00048 0.00052 -0.00334 -0.00303 1.90783 A25 1.92516 0.00028 0.00450 -0.00479 -0.00109 1.92408 A26 2.01318 -0.00043 0.00326 -0.00232 0.00489 2.01807 A27 1.95213 0.00000 -0.00346 0.00155 -0.00296 1.94917 A28 1.86622 0.00059 -0.00636 0.00838 0.00080 1.86702 A29 1.90819 -0.00007 -0.00035 0.00040 0.00029 1.90848 A30 1.79198 -0.00038 0.00195 -0.00261 -0.00193 1.79005 A31 2.09761 -0.00190 0.00935 -0.01657 -0.00351 2.09411 A32 1.65695 0.00181 0.00502 0.01482 0.02143 1.67838 A33 1.87758 0.00037 -0.00045 0.00403 0.00395 1.88153 A34 1.96751 -0.00149 0.00212 -0.02265 -0.02090 1.94661 D1 -0.00561 -0.00005 -0.00057 0.00168 0.00112 -0.00449 D2 3.13386 -0.00009 -0.00097 0.00128 0.00031 3.13416 D3 3.13874 0.00000 -0.00003 0.00150 0.00149 3.14023 D4 -0.00497 -0.00003 -0.00043 0.00111 0.00067 -0.00430 D5 -0.00050 -0.00002 0.00091 -0.00456 -0.00364 -0.00414 D6 -3.13574 0.00000 0.00118 -0.00520 -0.00403 -3.13977 D7 3.13834 -0.00008 0.00036 -0.00439 -0.00400 3.13433 D8 0.00309 -0.00006 0.00063 -0.00502 -0.00440 -0.00130 D9 0.00472 0.00007 -0.00072 0.00471 0.00394 0.00866 D10 -3.12336 -0.00027 -0.00568 0.01203 0.00633 -3.11703 D11 -3.13475 0.00011 -0.00032 0.00511 0.00476 -3.13000 D12 0.02035 -0.00024 -0.00529 0.01242 0.00715 0.02750 D13 0.00222 -0.00003 0.00167 -0.00817 -0.00645 -0.00423 D14 3.13337 -0.00050 0.00677 -0.03076 -0.02381 3.10957 D15 3.12992 0.00031 0.00672 -0.01585 -0.00905 3.12087 D16 -0.02211 -0.00016 0.01181 -0.03844 -0.02641 -0.04852 D17 1.62362 -0.00026 0.02870 -0.05864 -0.02990 1.59372 D18 -2.58454 -0.00024 0.02909 -0.05384 -0.02442 -2.60896 D19 -0.43598 -0.00015 0.02579 -0.04962 -0.02374 -0.45972 D20 -1.50413 -0.00060 0.02365 -0.05105 -0.02737 -1.53151 D21 0.57089 -0.00059 0.02405 -0.04625 -0.02189 0.54900 D22 2.71945 -0.00049 0.02074 -0.04203 -0.02121 2.69824 D23 -0.00834 -0.00004 -0.00135 0.00536 0.00400 -0.00434 D24 3.12968 -0.00005 -0.00126 0.00443 0.00318 3.13286 D25 -3.14023 0.00040 -0.00614 0.02633 0.02006 -3.12016 D26 -0.00221 0.00040 -0.00605 0.02539 0.01925 0.01704 D27 -2.10634 0.00044 -0.06360 0.10771 0.04359 -2.06276 D28 0.00985 0.00113 -0.06611 0.11337 0.04733 0.05718 D29 2.04907 0.00034 -0.06390 0.10951 0.04600 2.09507 D30 1.02510 -0.00003 -0.05861 0.08576 0.02671 1.05180 D31 3.14129 0.00066 -0.06112 0.09142 0.03045 -3.11144 D32 -1.10267 -0.00013 -0.05891 0.08755 0.02912 -1.07355 D33 0.00749 0.00007 0.00006 0.00105 0.00108 0.00857 D34 -3.14046 0.00005 -0.00021 0.00168 0.00147 -3.13899 D35 -3.13054 0.00008 -0.00003 0.00198 0.00190 -3.12864 D36 0.00470 0.00006 -0.00030 0.00261 0.00229 0.00699 D37 -0.95190 0.00007 -0.01259 0.05609 0.04313 -0.90878 D38 1.06802 -0.00072 -0.00840 0.03850 0.03011 1.09813 D39 1.15486 -0.00001 -0.01268 0.06196 0.04913 1.20400 D40 -3.10840 -0.00081 -0.00849 0.04437 0.03612 -3.07228 D41 -3.12667 0.00054 -0.00970 0.05416 0.04426 -3.08242 D42 -1.10675 -0.00025 -0.00552 0.03657 0.03124 -1.07551 D43 -0.66179 0.00046 0.08043 -0.08558 -0.00571 -0.66750 D44 1.48600 0.00098 0.08352 -0.08694 -0.00320 1.48280 D45 -2.78954 0.00097 0.08150 -0.08437 -0.00342 -2.79296 D46 1.05647 -0.00047 -0.04197 0.00686 -0.03402 1.02245 D47 -0.88776 -0.00138 -0.04454 0.00103 -0.04306 -0.93083 Item Value Threshold Converged? Maximum Force 0.003739 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.115136 0.001800 NO RMS Displacement 0.026940 0.001200 NO Predicted change in Energy=-2.265260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857187 -0.952166 0.297488 2 6 0 -1.633091 -1.530168 -0.027789 3 6 0 -0.534394 -0.728646 -0.397168 4 6 0 -0.679858 0.666824 -0.425259 5 6 0 -1.920241 1.241848 -0.089543 6 6 0 -3.003190 0.441163 0.264314 7 1 0 0.775034 -1.587019 -1.857953 8 1 0 -3.700163 -1.580175 0.580323 9 1 0 -1.521448 -2.612705 0.005834 10 6 0 0.742005 -1.398046 -0.765932 11 6 0 0.433950 1.621821 -0.765218 12 1 0 -2.033965 2.325501 -0.102507 13 1 0 -3.958860 0.894364 0.519944 14 1 0 0.646667 2.289633 0.100490 15 8 0 1.670239 1.018997 -1.139322 16 16 0 2.199583 -0.373784 -0.353371 17 8 0 2.223992 -0.194896 1.096899 18 1 0 0.841604 -2.386961 -0.282605 19 1 0 0.187579 2.239483 -1.654467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392229 0.000000 3 C 2.434723 1.409260 0.000000 4 C 2.807891 2.427634 1.403312 0.000000 5 C 2.416890 2.787534 2.428591 1.407802 0.000000 6 C 1.401350 2.418396 2.810866 2.433989 1.392512 7 H 4.271065 3.025194 2.141331 3.041239 4.288854 8 H 1.088577 2.155246 3.420919 3.896465 3.403037 9 H 2.150965 1.088797 2.164801 3.413125 3.876301 10 C 3.779398 2.490661 1.487708 2.530107 3.809737 11 C 4.311187 3.840768 2.568627 1.506042 2.478534 12 H 3.403056 3.877173 3.415166 2.165407 1.089681 13 H 2.161676 3.404052 3.899003 3.420093 2.155965 14 H 4.777559 4.450240 3.279113 2.160924 2.779026 15 O 5.142713 4.318071 2.909546 2.481304 3.747432 16 S 5.131185 4.016543 2.757258 3.062550 4.433150 17 O 5.199125 4.233789 3.182109 3.389967 4.543847 18 H 4.009514 2.631186 2.157893 3.414791 4.564353 19 H 4.823625 4.491235 3.303307 2.176387 2.808411 6 7 8 9 10 6 C 0.000000 7 H 4.784612 0.000000 8 H 2.161352 5.096334 0.000000 9 H 3.404185 3.130425 2.478498 0.000000 10 C 4.297741 1.108743 4.645258 2.682207 0.000000 11 C 3.777277 3.406914 5.399458 4.727506 3.035538 12 H 2.150508 5.126391 4.300788 4.965913 4.691583 13 H 1.088137 5.849907 2.488758 4.301723 5.385791 14 H 4.094525 4.345160 5.839571 5.361212 3.789295 15 O 4.913759 2.847656 6.209194 4.968652 2.615939 16 S 5.302312 2.401051 6.093780 4.357506 1.828621 17 O 5.331154 3.573324 6.105855 4.589613 2.667208 18 H 4.804149 1.768067 4.692888 2.391270 1.105205 19 H 4.134814 3.876677 5.890553 5.405654 3.785300 11 12 13 14 15 11 C 0.000000 12 H 2.650464 0.000000 13 H 4.634395 2.478067 0.000000 14 H 1.113855 2.688547 4.830486 0.000000 15 O 1.425399 4.062397 5.869877 2.049232 0.000000 16 S 2.696204 5.027127 6.348015 3.116300 1.684566 17 O 3.157878 5.091285 6.304524 3.107036 2.604010 18 H 4.058254 5.523462 5.869892 4.696306 3.608483 19 H 1.110392 2.711317 4.871382 1.814704 1.988276 16 17 18 19 16 S 0.000000 17 O 1.461465 0.000000 18 H 2.429402 2.935843 0.000000 19 H 3.545444 4.200381 4.869675 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 2.921172 -0.879019 -0.145242 2 6 0 1.687205 -1.442961 0.167164 3 6 0 0.543380 -0.633508 0.317038 4 6 0 0.654509 0.753875 0.137860 5 6 0 1.905653 1.313844 -0.183048 6 6 0 3.032455 0.507052 -0.319038 7 1 0 -0.865622 -1.302245 1.784282 8 1 0 3.799018 -1.512861 -0.257629 9 1 0 1.603197 -2.521006 0.294611 10 6 0 -0.744322 -1.282845 0.682364 11 6 0 -0.505326 1.709799 0.233528 12 1 0 1.993462 2.389880 -0.330839 13 1 0 3.995930 0.948993 -0.564898 14 1 0 -0.658795 2.228195 -0.740323 15 8 0 -1.755023 1.128444 0.596907 16 16 0 -2.184311 -0.386728 -0.001197 17 8 0 -2.089606 -0.434555 -1.458806 18 1 0 -0.780285 -2.337354 0.353432 19 1 0 -0.349246 2.465514 1.031967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0924456 0.7494841 0.6271533 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 343.4141597838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000312 -0.002041 0.000834 Ang= -0.26 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) = -0.778656432382E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-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 -0.000339984 0.000628215 0.000101658 2 6 0.000553403 -0.000053140 -0.000282260 3 6 -0.000433813 -0.000791826 -0.000079357 4 6 -0.000353953 0.001813204 -0.000074604 5 6 0.000720724 -0.000281523 -0.000150706 6 6 -0.000216832 -0.000607613 0.000148269 7 1 -0.000589262 0.000004523 -0.000324344 8 1 -0.000069464 -0.000091727 0.000052382 9 1 -0.000069900 0.000002769 -0.000058179 10 6 0.001879752 0.000353875 -0.000175867 11 6 -0.000833919 -0.000239353 0.002522733 12 1 -0.000002979 -0.000003551 -0.000106230 13 1 -0.000064491 0.000077951 -0.000018610 14 1 -0.000067894 -0.000320229 -0.000713045 15 8 0.001531740 -0.000154674 -0.000463663 16 16 -0.001489514 -0.000614955 -0.000670168 17 8 -0.000202727 0.000584430 0.000058714 18 1 0.000067762 -0.000200138 0.000608007 19 1 -0.000018647 -0.000106239 -0.000374729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002522733 RMS 0.000658457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992403 RMS 0.000302797 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 24 25 DE= -2.49D-04 DEPred=-2.27D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.8318D+00 5.1285D-01 Trust test= 1.10D+00 RLast= 1.71D-01 DXMaxT set to 1.09D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00031 0.00639 0.01323 0.01566 0.01760 Eigenvalues --- 0.02088 0.02095 0.02108 0.02115 0.02130 Eigenvalues --- 0.02135 0.04340 0.05985 0.06811 0.07289 Eigenvalues --- 0.08715 0.11213 0.11455 0.12239 0.12766 Eigenvalues --- 0.14515 0.15998 0.16002 0.16021 0.16032 Eigenvalues --- 0.17659 0.21011 0.21999 0.22564 0.23136 Eigenvalues --- 0.23474 0.24555 0.24685 0.30404 0.32704 Eigenvalues --- 0.32789 0.33550 0.34352 0.34883 0.34920 Eigenvalues --- 0.35015 0.35018 0.37424 0.38649 0.41720 Eigenvalues --- 0.43910 0.44498 0.44906 0.46014 0.47412 Eigenvalues --- 0.51988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-2.22744826D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13894 -0.13894 Iteration 1 RMS(Cart)= 0.08142763 RMS(Int)= 0.00468573 Iteration 2 RMS(Cart)= 0.00562170 RMS(Int)= 0.00116196 Iteration 3 RMS(Cart)= 0.00001932 RMS(Int)= 0.00116187 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00116187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63093 0.00044 -0.00020 -0.00035 -0.00023 2.63071 R2 2.64817 -0.00036 -0.00031 0.00094 0.00115 2.64932 R3 2.05711 0.00012 0.00000 0.00005 0.00005 2.05716 R4 2.66312 -0.00020 0.00008 0.00209 0.00198 2.66510 R5 2.05753 -0.00001 -0.00002 0.00011 0.00008 2.05761 R6 2.65188 0.00077 0.00019 -0.00137 -0.00189 2.64998 R7 2.81136 0.00040 -0.00078 0.00295 0.00297 2.81433 R8 2.66036 -0.00057 0.00001 0.00086 0.00056 2.66092 R9 2.84601 -0.00057 0.00098 0.00132 0.00130 2.84731 R10 2.63147 0.00037 -0.00004 -0.00039 -0.00025 2.63122 R11 2.05920 0.00000 -0.00006 -0.00006 -0.00012 2.05908 R12 2.05628 0.00008 -0.00001 0.00009 0.00007 2.05635 R13 2.09522 0.00030 -0.00006 0.00097 0.00091 2.09613 R14 3.45559 -0.00099 -0.00086 -0.00393 -0.00389 3.45170 R15 2.08853 0.00045 0.00023 0.00268 0.00291 2.09144 R16 2.10488 -0.00076 0.00025 0.00111 0.00136 2.10624 R17 2.69361 0.00091 0.00073 -0.00283 -0.00293 2.69069 R18 2.09834 0.00025 -0.00036 -0.00123 -0.00158 2.09675 R19 3.18337 -0.00059 0.00281 0.01016 0.01305 3.19642 R20 2.76177 0.00013 0.00021 0.00265 0.00286 2.76463 A1 2.09308 0.00000 -0.00001 -0.00012 0.00007 2.09315 A2 2.09677 -0.00003 0.00003 0.00047 0.00040 2.09718 A3 2.09333 0.00003 -0.00002 -0.00035 -0.00047 2.09285 A4 2.10666 0.00000 0.00013 0.00123 0.00083 2.10750 A5 2.08946 -0.00005 -0.00009 -0.00051 -0.00034 2.08912 A6 2.08706 0.00005 -0.00004 -0.00072 -0.00050 2.08657 A7 2.08289 -0.00007 -0.00007 -0.00213 -0.00210 2.08079 A8 2.06911 0.00002 -0.00101 -0.00804 -0.00690 2.06221 A9 2.13106 0.00006 0.00107 0.01002 0.00879 2.13985 A10 2.08602 -0.00008 -0.00023 0.00161 0.00228 2.08830 A11 2.16328 -0.00021 0.00045 -0.00054 -0.00431 2.15898 A12 2.03357 0.00030 -0.00026 -0.00145 0.00144 2.03501 A13 2.10708 0.00015 0.00018 0.00003 -0.00057 2.10652 A14 2.08899 -0.00010 -0.00015 -0.00062 -0.00039 2.08860 A15 2.08710 -0.00005 -0.00003 0.00059 0.00095 2.08806 A16 2.09058 0.00000 0.00000 -0.00063 -0.00056 2.09002 A17 2.09445 0.00005 -0.00005 -0.00008 -0.00017 2.09429 A18 2.09814 -0.00005 0.00005 0.00072 0.00074 2.09887 A19 1.92451 -0.00016 0.00000 -0.00569 -0.00529 1.91922 A20 1.95618 -0.00028 0.00165 0.01911 0.01912 1.97531 A21 1.95145 -0.00017 -0.00079 -0.00617 -0.00649 1.94496 A22 1.86914 0.00032 -0.00024 -0.00327 -0.00331 1.86583 A23 1.84994 0.00018 -0.00029 -0.00062 -0.00113 1.84882 A24 1.90783 0.00015 -0.00042 -0.00440 -0.00403 1.90380 A25 1.92408 0.00014 -0.00015 -0.00551 -0.00463 1.91944 A26 2.01807 0.00036 0.00068 -0.01411 -0.01943 1.99864 A27 1.94917 -0.00020 -0.00041 0.00648 0.00780 1.95697 A28 1.86702 -0.00001 0.00011 0.01882 0.02085 1.88787 A29 1.90848 0.00006 0.00004 0.00052 0.00019 1.90867 A30 1.79005 -0.00039 -0.00027 -0.00511 -0.00354 1.78651 A31 2.09411 -0.00078 -0.00049 -0.03821 -0.04329 2.05082 A32 1.67838 0.00074 0.00298 -0.00022 -0.00006 1.67831 A33 1.88153 0.00010 0.00055 0.00139 0.00147 1.88300 A34 1.94661 -0.00054 -0.00290 -0.01840 -0.02061 1.92600 D1 -0.00449 0.00000 0.00016 0.00282 0.00291 -0.00157 D2 3.13416 0.00003 0.00004 0.00321 0.00323 3.13740 D3 3.14023 -0.00001 0.00021 0.00215 0.00232 -3.14063 D4 -0.00430 0.00002 0.00009 0.00255 0.00264 -0.00166 D5 -0.00414 -0.00003 -0.00051 -0.00371 -0.00424 -0.00838 D6 -3.13977 -0.00003 -0.00056 -0.00584 -0.00637 3.13705 D7 3.13433 -0.00002 -0.00056 -0.00305 -0.00365 3.13069 D8 -0.00130 -0.00002 -0.00061 -0.00518 -0.00577 -0.00708 D9 0.00866 0.00005 0.00055 0.00278 0.00342 0.01208 D10 -3.11703 -0.00009 0.00088 0.01337 0.01421 -3.10282 D11 -3.13000 0.00002 0.00066 0.00238 0.00310 -3.12690 D12 0.02750 -0.00012 0.00099 0.01298 0.01390 0.04139 D13 -0.00423 -0.00007 -0.00090 -0.00741 -0.00837 -0.01260 D14 3.10957 -0.00017 -0.00331 -0.02425 -0.02772 3.08185 D15 3.12087 0.00007 -0.00126 -0.01857 -0.01982 3.10106 D16 -0.04852 -0.00002 -0.00367 -0.03541 -0.03917 -0.08768 D17 1.59372 -0.00030 -0.00415 -0.09589 -0.09996 1.49376 D18 -2.60896 -0.00017 -0.00339 -0.09141 -0.09526 -2.70421 D19 -0.45972 -0.00031 -0.00330 -0.08758 -0.09119 -0.55091 D20 -1.53151 -0.00044 -0.00380 -0.08487 -0.08867 -1.62018 D21 0.54900 -0.00032 -0.00304 -0.08039 -0.08396 0.46504 D22 2.69824 -0.00045 -0.00295 -0.07656 -0.07990 2.61834 D23 -0.00434 0.00004 0.00056 0.00660 0.00714 0.00280 D24 3.13286 0.00005 0.00044 0.00736 0.00775 3.14061 D25 -3.12016 0.00013 0.00279 0.02220 0.02523 -3.09493 D26 0.01704 0.00014 0.00267 0.02297 0.02584 0.04288 D27 -2.06276 0.00004 0.00606 0.17114 0.17809 -1.88466 D28 0.05718 0.00040 0.00658 0.18151 0.18799 0.24517 D29 2.09507 0.00000 0.00639 0.16992 0.17579 2.27086 D30 1.05180 -0.00006 0.00371 0.15481 0.15930 1.21111 D31 -3.11144 0.00030 0.00423 0.16517 0.16920 -2.94224 D32 -1.07355 -0.00010 0.00405 0.15358 0.15700 -0.91656 D33 0.00857 0.00001 0.00015 -0.00101 -0.00079 0.00778 D34 -3.13899 0.00001 0.00020 0.00113 0.00134 -3.13765 D35 -3.12864 0.00001 0.00026 -0.00176 -0.00140 -3.13003 D36 0.00699 0.00000 0.00032 0.00037 0.00073 0.00772 D37 -0.90878 -0.00015 0.00599 0.05748 0.06383 -0.84495 D38 1.09813 -0.00042 0.00418 0.03782 0.04186 1.13999 D39 1.20400 -0.00030 0.00683 0.05983 0.06668 1.27067 D40 -3.07228 -0.00056 0.00502 0.04016 0.04471 -3.02757 D41 -3.08242 0.00015 0.00615 0.05520 0.06166 -3.02076 D42 -1.07551 -0.00011 0.00434 0.03553 0.03969 -1.03582 D43 -0.66750 -0.00010 -0.00079 -0.19209 -0.19152 -0.85901 D44 1.48280 0.00032 -0.00044 -0.19428 -0.19485 1.28794 D45 -2.79296 0.00021 -0.00047 -0.18865 -0.18805 -2.98101 D46 1.02245 0.00015 -0.00473 0.07690 0.06998 1.09243 D47 -0.93083 -0.00016 -0.00598 0.08053 0.07394 -0.85689 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.302314 0.001800 NO RMS Displacement 0.081434 0.001200 NO Predicted change in Energy=-8.176013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871700 -0.951997 0.274528 2 6 0 -1.639947 -1.528898 -0.022019 3 6 0 -0.535286 -0.727540 -0.377715 4 6 0 -0.684857 0.666234 -0.416435 5 6 0 -1.934493 1.241350 -0.115777 6 6 0 -3.022317 0.440886 0.222785 7 1 0 0.736017 -1.687108 -1.805773 8 1 0 -3.717762 -1.579680 0.548846 9 1 0 -1.526139 -2.610833 0.023159 10 6 0 0.741219 -1.407797 -0.732302 11 6 0 0.443795 1.620329 -0.709838 12 1 0 -2.050796 2.324353 -0.144879 13 1 0 -3.985782 0.892681 0.450255 14 1 0 0.736837 2.160875 0.219794 15 8 0 1.608755 1.008072 -1.253308 16 16 0 2.213010 -0.360055 -0.463254 17 8 0 2.328929 -0.108371 0.973241 18 1 0 0.864006 -2.354689 -0.172658 19 1 0 0.174769 2.357252 -1.494490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392110 0.000000 3 C 2.436109 1.410308 0.000000 4 C 2.806846 2.426184 1.402311 0.000000 5 C 2.416912 2.787440 2.429592 1.408100 0.000000 6 C 1.401957 2.418868 2.812675 2.433743 1.392382 7 H 4.228908 2.975233 2.139237 3.080156 4.308546 8 H 1.088604 2.155408 3.422398 3.895435 3.402937 9 H 2.150688 1.088842 2.165475 3.411769 3.876257 10 C 3.778180 2.487794 1.489278 2.536744 3.815431 11 C 4.310260 3.838321 2.565423 1.506731 2.480482 12 H 3.403564 3.877039 3.415411 2.165385 1.089618 13 H 2.162151 3.404414 3.900843 3.420313 2.156328 14 H 4.765973 4.395679 3.212204 2.158692 2.845019 15 O 5.123536 4.301901 2.894119 2.465332 3.728672 16 S 5.171943 4.050452 2.774075 3.074588 4.459486 17 O 5.314739 4.331330 3.226791 3.407949 4.602660 18 H 4.015348 2.640910 2.155848 3.403584 4.557009 19 H 4.833376 4.534702 3.356681 2.181902 2.755916 6 7 8 9 10 6 C 0.000000 7 H 4.771632 0.000000 8 H 2.161630 5.039040 0.000000 9 H 3.404613 3.052149 2.478475 0.000000 10 C 4.300468 1.109226 4.642564 2.675617 0.000000 11 C 3.778202 3.496513 5.398417 4.724474 3.042781 12 H 2.150925 5.159138 4.301337 4.965839 4.697803 13 H 1.088176 5.834412 2.488800 4.301961 5.388430 14 H 4.133958 4.348550 5.826103 5.284782 3.693498 15 O 4.893605 2.886327 6.189992 4.955139 2.619254 16 S 5.340487 2.396859 6.138884 4.391336 1.826560 17 O 5.431455 3.571092 6.237575 4.693242 2.667998 18 H 4.803657 1.768930 4.702532 2.411793 1.106744 19 H 4.104004 4.094965 5.901394 5.466097 3.882962 11 12 13 14 15 11 C 0.000000 12 H 2.652888 0.000000 13 H 4.636426 2.479523 0.000000 14 H 1.114576 2.816134 4.895360 0.000000 15 O 1.423850 4.043949 5.849297 2.063789 0.000000 16 S 2.666992 5.048510 6.389747 3.000122 1.691473 17 O 3.061844 5.133257 6.414920 2.872615 2.592801 18 H 4.033102 5.512738 5.869743 4.534370 3.609795 19 H 1.109553 2.603012 4.820496 1.814732 1.983625 16 17 18 19 16 S 0.000000 17 O 1.462977 0.000000 18 H 2.425453 2.916339 0.000000 19 H 3.549878 4.099927 4.942133 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 2.947027 -0.865777 -0.140515 2 6 0 1.709073 -1.445924 0.121915 3 6 0 0.553750 -0.648840 0.259230 4 6 0 0.660267 0.741839 0.113818 5 6 0 1.916457 1.320381 -0.150793 6 6 0 3.053368 0.525862 -0.272869 7 1 0 -0.820839 -1.452871 1.687645 8 1 0 3.832457 -1.490303 -0.245580 9 1 0 1.630116 -2.527453 0.220094 10 6 0 -0.731404 -1.325068 0.589442 11 6 0 -0.517222 1.680477 0.165952 12 1 0 1.999400 2.400845 -0.264746 13 1 0 4.021240 0.980811 -0.473793 14 1 0 -0.735158 2.074926 -0.853456 15 8 0 -1.711275 1.102199 0.682845 16 16 0 -2.199304 -0.385504 0.042806 17 8 0 -2.184662 -0.339734 -1.419381 18 1 0 -0.773986 -2.344440 0.160549 19 1 0 -0.344758 2.529140 0.859591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1378017 0.7406399 0.6194136 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 343.3211996368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.011694 -0.004007 0.000131 Ang= -1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778996850168E-01 A.U. after 17 cycles NFock= 16 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 -0.000231994 0.000990078 0.000125420 2 6 0.000702888 0.000123197 -0.000438726 3 6 -0.000671738 -0.001599904 -0.000325374 4 6 -0.000665568 0.002719993 0.000645678 5 6 0.000783365 -0.000623930 -0.000116011 6 6 -0.000165077 -0.000952211 0.000002298 7 1 -0.000679980 0.000007615 -0.000331964 8 1 -0.000027732 -0.000082651 -0.000010922 9 1 -0.000102285 0.000046458 -0.000098921 10 6 0.001824820 -0.000133947 0.000414289 11 6 -0.001718436 0.000182019 0.001651511 12 1 -0.000005117 -0.000029415 -0.000022658 13 1 0.000017583 0.000064443 0.000040260 14 1 0.000097302 -0.000291078 -0.001061041 15 8 0.002483463 -0.000398406 0.000542349 16 16 -0.001229131 -0.000882936 -0.001156664 17 8 -0.000153616 0.000491150 0.000055002 18 1 0.000043471 0.000143000 0.000498466 19 1 -0.000302217 0.000226525 -0.000412993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719993 RMS 0.000808300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835962 RMS 0.000373575 Search for a local minimum. Step number 26 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 25 26 DE= -3.40D-05 DEPred=-8.18D-05 R= 4.16D-01 Trust test= 4.16D-01 RLast= 6.10D-01 DXMaxT set to 1.09D+00 ITU= 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00071 0.00697 0.01331 0.01569 0.01759 Eigenvalues --- 0.02080 0.02095 0.02108 0.02116 0.02129 Eigenvalues --- 0.02135 0.04376 0.05804 0.06765 0.07324 Eigenvalues --- 0.08108 0.10915 0.11493 0.12032 0.12719 Eigenvalues --- 0.14277 0.15999 0.16002 0.16020 0.16026 Eigenvalues --- 0.16739 0.20887 0.21998 0.22542 0.23215 Eigenvalues --- 0.23271 0.24328 0.24642 0.29819 0.32298 Eigenvalues --- 0.32700 0.33511 0.34152 0.34881 0.34913 Eigenvalues --- 0.35014 0.35016 0.37358 0.38499 0.41965 Eigenvalues --- 0.43914 0.44301 0.44901 0.45971 0.47092 Eigenvalues --- 0.51857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-3.55408408D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48531 0.72483 -0.21014 Iteration 1 RMS(Cart)= 0.03052603 RMS(Int)= 0.00082811 Iteration 2 RMS(Cart)= 0.00094060 RMS(Int)= 0.00029385 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00029385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63071 0.00025 -0.00018 0.00122 0.00095 2.63166 R2 2.64932 -0.00077 -0.00106 -0.00075 -0.00193 2.64738 R3 2.05716 0.00007 -0.00003 0.00040 0.00037 2.05753 R4 2.66510 -0.00061 -0.00090 -0.00058 -0.00143 2.66367 R5 2.05761 -0.00006 -0.00008 -0.00005 -0.00013 2.05749 R6 2.64998 0.00155 0.00127 0.00246 0.00387 2.65385 R7 2.81433 0.00042 -0.00270 0.00214 -0.00079 2.81354 R8 2.66092 -0.00083 -0.00027 -0.00097 -0.00116 2.65976 R9 2.84731 -0.00028 0.00080 -0.00223 -0.00118 2.84613 R10 2.63122 0.00025 0.00006 0.00104 0.00106 2.63228 R11 2.05908 -0.00003 -0.00003 0.00015 0.00012 2.05920 R12 2.05635 0.00002 -0.00006 0.00031 0.00025 2.05660 R13 2.09613 0.00032 -0.00056 0.00080 0.00023 2.09637 R14 3.45170 -0.00083 0.00071 -0.00414 -0.00364 3.44805 R15 2.09144 0.00013 -0.00115 0.00213 0.00098 2.09242 R16 2.10624 -0.00100 -0.00032 -0.00297 -0.00329 2.10295 R17 2.69069 0.00184 0.00261 0.00408 0.00693 2.69761 R18 2.09675 0.00052 0.00028 0.00127 0.00155 2.09830 R19 3.19642 -0.00049 -0.00247 -0.00609 -0.00857 3.18786 R20 2.76463 0.00013 -0.00115 0.00074 -0.00041 2.76422 A1 2.09315 0.00009 -0.00005 0.00002 -0.00008 2.09307 A2 2.09718 -0.00010 -0.00016 -0.00035 -0.00048 2.09670 A3 2.09285 0.00001 0.00021 0.00033 0.00056 2.09342 A4 2.10750 0.00002 -0.00024 0.00021 0.00009 2.10759 A5 2.08912 -0.00008 0.00004 -0.00049 -0.00051 2.08861 A6 2.08657 0.00006 0.00020 0.00028 0.00042 2.08698 A7 2.08079 -0.00010 0.00098 -0.00017 0.00081 2.08160 A8 2.06221 -0.00016 0.00203 -0.00083 0.00069 2.06291 A9 2.13985 0.00026 -0.00291 0.00104 -0.00136 2.13849 A10 2.08830 -0.00031 -0.00152 -0.00055 -0.00231 2.08598 A11 2.15898 -0.00036 0.00290 -0.00111 0.00273 2.16171 A12 2.03501 0.00067 -0.00113 0.00202 0.00008 2.03509 A13 2.10652 0.00019 0.00056 0.00068 0.00144 2.10796 A14 2.08860 -0.00010 -0.00003 -0.00026 -0.00039 2.08821 A15 2.08806 -0.00010 -0.00053 -0.00042 -0.00105 2.08701 A16 2.09002 0.00010 0.00029 -0.00018 0.00009 2.09012 A17 2.09429 0.00001 0.00001 0.00056 0.00058 2.09486 A18 2.09887 -0.00011 -0.00030 -0.00037 -0.00067 2.09820 A19 1.91922 -0.00043 0.00273 -0.00377 -0.00116 1.91806 A20 1.97531 -0.00006 -0.00734 0.00166 -0.00529 1.97002 A21 1.94496 -0.00010 0.00215 -0.00318 -0.00114 1.94382 A22 1.86583 0.00033 0.00134 0.00588 0.00714 1.87297 A23 1.84882 0.00024 0.00014 0.00307 0.00326 1.85208 A24 1.90380 0.00007 0.00144 -0.00320 -0.00195 1.90185 A25 1.91944 0.00033 0.00216 0.00419 0.00602 1.92547 A26 1.99864 -0.00001 0.01103 0.00144 0.01402 2.01266 A27 1.95697 -0.00009 -0.00464 -0.00308 -0.00808 1.94889 A28 1.88787 -0.00034 -0.01056 -0.00047 -0.01158 1.87629 A29 1.90867 -0.00005 -0.00004 0.00034 0.00040 1.90907 A30 1.78651 0.00013 0.00142 -0.00288 -0.00191 1.78461 A31 2.05082 -0.00003 0.02154 -0.00569 0.01706 2.06788 A32 1.67831 0.00058 0.00454 0.00618 0.01144 1.68975 A33 1.88300 -0.00004 0.00007 -0.00155 -0.00125 1.88175 A34 1.92600 -0.00054 0.00622 -0.00594 0.00008 1.92608 D1 -0.00157 0.00002 -0.00126 0.00192 0.00067 -0.00091 D2 3.13740 0.00005 -0.00160 0.00186 0.00027 3.13767 D3 -3.14063 -0.00001 -0.00088 0.00173 0.00085 -3.13978 D4 -0.00166 0.00002 -0.00122 0.00167 0.00046 -0.00120 D5 -0.00838 -0.00002 0.00142 0.00010 0.00153 -0.00685 D6 3.13705 0.00001 0.00243 -0.00198 0.00044 3.13748 D7 3.13069 0.00001 0.00104 0.00029 0.00134 3.13202 D8 -0.00708 0.00004 0.00205 -0.00179 0.00025 -0.00683 D9 0.01208 0.00000 -0.00093 -0.00187 -0.00282 0.00926 D10 -3.10282 -0.00009 -0.00599 -0.00342 -0.00939 -3.11221 D11 -3.12690 -0.00003 -0.00060 -0.00181 -0.00242 -3.12932 D12 0.04139 -0.00012 -0.00565 -0.00337 -0.00900 0.03240 D13 -0.01260 -0.00001 0.00295 -0.00018 0.00278 -0.00981 D14 3.08185 0.00001 0.00926 0.00920 0.01848 3.10033 D15 3.10106 0.00007 0.00830 0.00141 0.00969 3.11075 D16 -0.08768 0.00009 0.01461 0.01079 0.02538 -0.06230 D17 1.49376 -0.00031 0.04517 -0.02471 0.02043 1.51418 D18 -2.70421 -0.00023 0.04390 -0.01877 0.02521 -2.67900 D19 -0.55091 -0.00027 0.04195 -0.02420 0.01782 -0.53309 D20 -1.62018 -0.00040 0.03989 -0.02629 0.01359 -1.60659 D21 0.46504 -0.00032 0.03861 -0.02036 0.01837 0.48341 D22 2.61834 -0.00036 0.03666 -0.02579 0.01098 2.62932 D23 0.00280 0.00001 -0.00283 0.00220 -0.00063 0.00217 D24 3.14061 0.00001 -0.00332 0.00462 0.00132 -3.14126 D25 -3.09493 0.00002 -0.00877 -0.00645 -0.01528 -3.11021 D26 0.04288 0.00002 -0.00926 -0.00403 -0.01333 0.02955 D27 -1.88466 0.00009 -0.08250 0.00196 -0.08078 -1.96545 D28 0.24517 -0.00012 -0.08681 0.00558 -0.08124 0.16393 D29 2.27086 -0.00002 -0.08081 0.00066 -0.08001 2.19085 D30 1.21111 0.00008 -0.07638 0.01102 -0.06558 1.14553 D31 -2.94224 -0.00012 -0.08069 0.01464 -0.06603 -3.00827 D32 -0.91656 -0.00002 -0.07469 0.00972 -0.06480 -0.98136 D33 0.00778 0.00000 0.00063 -0.00217 -0.00155 0.00623 D34 -3.13765 -0.00002 -0.00038 -0.00007 -0.00045 -3.13811 D35 -3.13003 0.00000 0.00112 -0.00459 -0.00350 -3.13353 D36 0.00772 -0.00002 0.00010 -0.00249 -0.00240 0.00532 D37 -0.84495 0.00016 -0.02379 0.01111 -0.01274 -0.85769 D38 1.13999 -0.00021 -0.01522 0.00675 -0.00839 1.13161 D39 1.27067 -0.00019 -0.02399 0.01144 -0.01257 1.25810 D40 -3.02757 -0.00055 -0.01542 0.00708 -0.00822 -3.03579 D41 -3.02076 0.00029 -0.02243 0.01649 -0.00603 -3.02679 D42 -1.03582 -0.00008 -0.01386 0.01213 -0.00168 -1.03750 D43 -0.85901 0.00034 0.09737 -0.00799 0.08915 -0.76987 D44 1.28794 0.00050 0.09962 -0.00192 0.09776 1.38571 D45 -2.98101 0.00037 0.09607 -0.00307 0.09279 -2.88822 D46 1.09243 -0.00021 -0.04317 -0.00007 -0.04263 1.04980 D47 -0.85689 -0.00027 -0.04711 0.00047 -0.04637 -0.90325 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.124461 0.001800 NO RMS Displacement 0.030562 0.001200 NO Predicted change in Energy=-8.513578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.867546 -0.952467 0.279158 2 6 0 -1.638444 -1.529508 -0.030211 3 6 0 -0.534731 -0.727869 -0.385215 4 6 0 -0.681428 0.668508 -0.414140 5 6 0 -1.928179 1.241453 -0.100509 6 6 0 -3.015413 0.440096 0.240130 7 1 0 0.743394 -1.664270 -1.820877 8 1 0 -3.712938 -1.581282 0.553719 9 1 0 -1.527174 -2.612010 0.005012 10 6 0 0.741670 -1.406286 -0.741944 11 6 0 0.439889 1.623682 -0.728219 12 1 0 -2.044422 2.324691 -0.122607 13 1 0 -3.976212 0.892607 0.477855 14 1 0 0.702124 2.221545 0.173000 15 8 0 1.641137 1.018730 -1.206590 16 16 0 2.208576 -0.367042 -0.429790 17 8 0 2.298299 -0.141154 1.012637 18 1 0 0.856025 -2.363303 -0.196900 19 1 0 0.173629 2.308944 -1.560352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392615 0.000000 3 C 2.435951 1.409551 0.000000 4 C 2.808440 2.427870 1.404359 0.000000 5 C 2.416577 2.786954 2.429194 1.407487 0.000000 6 C 1.400935 2.418360 2.812291 2.434692 1.392941 7 H 4.237416 2.982918 2.138125 3.074228 4.305832 8 H 1.088798 2.155732 3.422121 3.897225 3.403118 9 H 2.150775 1.088775 2.164996 3.413616 3.875708 10 C 3.778232 2.487306 1.488860 2.537209 3.814453 11 C 4.311667 3.840480 2.568526 1.506106 2.479489 12 H 3.402751 3.876623 3.415590 2.164645 1.089682 13 H 2.161694 3.404399 3.900593 3.420743 2.156534 14 H 4.777883 4.426054 3.246607 2.161221 2.820263 15 O 5.140164 4.316600 2.908551 2.478899 3.743399 16 S 5.158715 4.038632 2.767294 3.069972 4.450665 17 O 5.280357 4.302674 3.213142 3.401473 4.584082 18 H 4.010246 2.635408 2.155066 3.406293 4.555804 19 H 4.823831 4.512057 3.332410 2.176225 2.772774 6 7 8 9 10 6 C 0.000000 7 H 4.775430 0.000000 8 H 2.161215 5.050197 0.000000 9 H 3.403745 3.063913 2.478113 0.000000 10 C 4.299914 1.109349 4.642510 2.675700 0.000000 11 C 3.778582 3.478023 5.400105 4.727373 3.044990 12 H 2.150837 5.154401 4.300929 4.965365 4.697454 13 H 1.088308 5.839218 2.489015 4.301593 5.388063 14 H 4.122881 4.367701 5.839454 5.325528 3.741637 15 O 4.910323 2.895131 6.206841 4.968747 2.627859 16 S 5.328256 2.400975 6.124214 4.380042 1.824632 17 O 5.400940 3.573012 6.198351 4.664192 2.664997 18 H 4.799799 1.771618 4.695787 2.404634 1.107263 19 H 4.111486 4.022305 5.891397 5.436808 3.846478 11 12 13 14 15 11 C 0.000000 12 H 2.651412 0.000000 13 H 4.635842 2.478554 0.000000 14 H 1.112836 2.764334 4.872970 0.000000 15 O 1.427516 4.057573 5.865822 2.057128 0.000000 16 S 2.679607 5.042596 6.376687 3.055083 1.686941 17 O 3.098211 5.121367 6.381547 2.972391 2.588853 18 H 4.043701 5.513203 5.865728 4.602319 3.615802 19 H 1.110371 2.643314 4.835440 1.814237 1.985794 16 17 18 19 16 S 0.000000 17 O 1.462762 0.000000 18 H 2.422538 2.912230 0.000000 19 H 3.546840 4.139743 4.914729 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 2.940465 -0.868699 -0.141084 2 6 0 1.703677 -1.444143 0.139263 3 6 0 0.551344 -0.644317 0.277976 4 6 0 0.658082 0.746949 0.119193 5 6 0 1.912939 1.318432 -0.163228 6 6 0 3.047539 0.520257 -0.289259 7 1 0 -0.828420 -1.419117 1.715861 8 1 0 3.823730 -1.496339 -0.247818 9 1 0 1.624550 -2.524383 0.249951 10 6 0 -0.734225 -1.315254 0.615409 11 6 0 -0.512036 1.692241 0.194021 12 1 0 1.998205 2.397753 -0.286527 13 1 0 4.013932 0.972081 -0.504562 14 1 0 -0.705852 2.146995 -0.802993 15 8 0 -1.735912 1.113992 0.647406 16 16 0 -2.192949 -0.388176 0.030661 17 8 0 -2.155505 -0.370657 -1.431517 18 1 0 -0.772819 -2.343026 0.205255 19 1 0 -0.341514 2.497383 0.939402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1221606 0.7430909 0.6210812 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 343.2618747207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003374 0.001336 -0.000307 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779745708015E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -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 -0.000217172 0.000458380 0.000129864 2 6 0.000539298 0.000240471 -0.000272951 3 6 -0.000753481 -0.000121696 0.000133129 4 6 0.000025947 0.000501065 -0.000053056 5 6 0.000688213 -0.000297386 -0.000162003 6 6 -0.000090623 -0.000431549 -0.000062168 7 1 -0.000261379 -0.000024006 -0.000095422 8 1 0.000022003 -0.000052152 -0.000043056 9 1 -0.000079245 -0.000005261 -0.000068341 10 6 0.000826050 0.000036540 0.000089632 11 6 -0.000199564 -0.000224587 0.000678907 12 1 -0.000006229 0.000021212 0.000076865 13 1 0.000065418 0.000061904 0.000055753 14 1 0.000036683 -0.000252077 -0.000375761 15 8 -0.000501798 -0.000243783 0.000321463 16 16 -0.000007300 -0.000126613 -0.000394839 17 8 -0.000136078 0.000121393 0.000216553 18 1 0.000075038 0.000131104 0.000129168 19 1 -0.000025781 0.000207041 -0.000303738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826050 RMS 0.000288414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662954 RMS 0.000159143 Search for a local minimum. Step number 27 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 24 25 26 27 DE= -7.49D-05 DEPred=-8.51D-05 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 1.8318D+00 7.8139D-01 Trust test= 8.80D-01 RLast= 2.60D-01 DXMaxT set to 1.09D+00 ITU= 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00070 0.00611 0.01355 0.01549 0.01760 Eigenvalues --- 0.02071 0.02095 0.02110 0.02124 0.02131 Eigenvalues --- 0.02154 0.04303 0.05806 0.06715 0.07303 Eigenvalues --- 0.07634 0.10660 0.11448 0.12152 0.12763 Eigenvalues --- 0.14520 0.15986 0.16001 0.16020 0.16043 Eigenvalues --- 0.18316 0.21076 0.21999 0.22534 0.23199 Eigenvalues --- 0.23252 0.24555 0.24637 0.29613 0.31616 Eigenvalues --- 0.32735 0.33741 0.33973 0.34897 0.34921 Eigenvalues --- 0.35014 0.35016 0.37481 0.38405 0.41683 Eigenvalues --- 0.43885 0.44147 0.45082 0.46048 0.47052 Eigenvalues --- 0.53102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-5.87084123D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32219 0.07696 -0.45125 0.05211 Iteration 1 RMS(Cart)= 0.02808751 RMS(Int)= 0.00055505 Iteration 2 RMS(Cart)= 0.00062490 RMS(Int)= 0.00024029 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00024029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63166 0.00016 0.00029 0.00010 0.00046 2.63213 R2 2.64738 -0.00038 -0.00005 -0.00120 -0.00113 2.64625 R3 2.05753 0.00000 0.00014 -0.00008 0.00006 2.05759 R4 2.66367 -0.00046 0.00030 -0.00114 -0.00089 2.66278 R5 2.05749 -0.00001 0.00000 -0.00003 -0.00003 2.05746 R6 2.65385 -0.00006 0.00042 0.00008 0.00032 2.65417 R7 2.81354 0.00031 0.00122 0.00100 0.00232 2.81586 R8 2.65976 -0.00066 -0.00015 -0.00158 -0.00181 2.65796 R9 2.84613 -0.00062 -0.00023 -0.00136 -0.00174 2.84438 R10 2.63228 0.00005 0.00026 -0.00006 0.00025 2.63252 R11 2.05920 0.00002 0.00001 0.00004 0.00005 2.05925 R12 2.05660 -0.00002 0.00011 -0.00015 -0.00003 2.05657 R13 2.09637 0.00010 0.00046 0.00076 0.00122 2.09759 R14 3.44805 -0.00037 -0.00241 -0.00125 -0.00352 3.44454 R15 2.09242 -0.00004 0.00139 0.00000 0.00139 2.09382 R16 2.10295 -0.00043 -0.00061 -0.00126 -0.00187 2.10109 R17 2.69761 -0.00034 0.00079 -0.00077 -0.00009 2.69753 R18 2.09830 0.00036 0.00000 0.00123 0.00123 2.09953 R19 3.18786 -0.00022 0.00140 0.00117 0.00261 3.19047 R20 2.76422 0.00022 0.00093 0.00095 0.00188 2.76610 A1 2.09307 -0.00008 0.00000 -0.00023 -0.00019 2.09288 A2 2.09670 -0.00002 0.00000 -0.00034 -0.00036 2.09634 A3 2.09342 0.00010 0.00000 0.00057 0.00055 2.09397 A4 2.10759 0.00000 0.00031 0.00030 0.00048 2.10807 A5 2.08861 -0.00006 -0.00027 -0.00062 -0.00082 2.08779 A6 2.08698 0.00006 -0.00005 0.00033 0.00034 2.08732 A7 2.08160 0.00002 -0.00055 -0.00015 -0.00065 2.08095 A8 2.06291 0.00009 -0.00215 -0.00101 -0.00263 2.06028 A9 2.13849 -0.00011 0.00267 0.00117 0.00325 2.14174 A10 2.08598 0.00001 0.00025 -0.00018 0.00025 2.08623 A11 2.16171 0.00008 -0.00101 0.00051 -0.00134 2.16037 A12 2.03509 -0.00009 0.00070 -0.00036 0.00102 2.03611 A13 2.10796 0.00008 0.00017 0.00046 0.00047 2.10843 A14 2.08821 -0.00002 -0.00022 0.00000 -0.00014 2.08807 A15 2.08701 -0.00007 0.00005 -0.00047 -0.00033 2.08668 A16 2.09012 -0.00004 -0.00019 -0.00015 -0.00033 2.08979 A17 2.09486 0.00009 0.00014 0.00058 0.00070 2.09557 A18 2.09820 -0.00006 0.00006 -0.00043 -0.00038 2.09783 A19 1.91806 -0.00021 -0.00249 -0.00233 -0.00471 1.91336 A20 1.97002 0.00000 0.00531 0.00264 0.00742 1.97744 A21 1.94382 0.00005 -0.00266 -0.00096 -0.00347 1.94035 A22 1.87297 0.00017 0.00107 0.00163 0.00281 1.87577 A23 1.85208 0.00007 0.00071 0.00050 0.00114 1.85322 A24 1.90185 -0.00007 -0.00208 -0.00152 -0.00336 1.89849 A25 1.92547 0.00016 0.00015 0.00131 0.00166 1.92713 A26 2.01266 -0.00007 -0.00349 -0.00232 -0.00697 2.00569 A27 1.94889 0.00002 0.00066 0.00126 0.00223 1.95111 A28 1.87629 -0.00013 0.00455 -0.00093 0.00401 1.88030 A29 1.90907 0.00000 0.00019 0.00040 0.00052 1.90959 A30 1.78461 0.00000 -0.00193 0.00022 -0.00138 1.78323 A31 2.06788 0.00026 -0.01160 0.00016 -0.01226 2.05562 A32 1.68975 -0.00013 0.00254 0.00037 0.00226 1.69202 A33 1.88175 -0.00003 -0.00002 -0.00109 -0.00121 1.88054 A34 1.92608 -0.00011 -0.00711 -0.00318 -0.01012 1.91595 D1 -0.00091 0.00001 0.00132 0.00064 0.00195 0.00104 D2 3.13767 0.00002 0.00136 -0.00001 0.00134 3.13901 D3 -3.13978 0.00000 0.00112 0.00093 0.00205 -3.13773 D4 -0.00120 0.00001 0.00117 0.00028 0.00144 0.00024 D5 -0.00685 0.00002 -0.00101 0.00176 0.00074 -0.00611 D6 3.13748 0.00004 -0.00219 0.00300 0.00081 3.13830 D7 3.13202 0.00003 -0.00082 0.00147 0.00064 3.13266 D8 -0.00683 0.00005 -0.00200 0.00271 0.00071 -0.00612 D9 0.00926 -0.00006 0.00025 -0.00424 -0.00397 0.00529 D10 -3.11221 -0.00006 0.00232 -0.00454 -0.00223 -3.11444 D11 -3.12932 -0.00006 0.00021 -0.00359 -0.00336 -3.13268 D12 0.03240 -0.00006 0.00228 -0.00388 -0.00163 0.03077 D13 -0.00981 0.00007 -0.00211 0.00541 0.00330 -0.00651 D14 3.10033 0.00005 -0.00387 0.00444 0.00054 3.10087 D15 3.11075 0.00007 -0.00432 0.00570 0.00140 3.11215 D16 -0.06230 0.00005 -0.00608 0.00472 -0.00135 -0.06366 D17 1.51418 -0.00012 -0.03176 -0.01481 -0.04651 1.46767 D18 -2.67900 -0.00004 -0.02863 -0.01261 -0.04133 -2.72034 D19 -0.53309 -0.00011 -0.02942 -0.01339 -0.04290 -0.57599 D20 -1.60659 -0.00012 -0.02959 -0.01510 -0.04466 -1.65125 D21 0.48341 -0.00004 -0.02645 -0.01290 -0.03948 0.44393 D22 2.62932 -0.00011 -0.02725 -0.01368 -0.04105 2.58828 D23 0.00217 -0.00004 0.00244 -0.00309 -0.00066 0.00151 D24 -3.14126 -0.00006 0.00335 -0.00432 -0.00098 3.14095 D25 -3.11021 -0.00002 0.00410 -0.00220 0.00194 -3.10827 D26 0.02955 -0.00005 0.00502 -0.00343 0.00162 0.03117 D27 -1.96545 0.00005 0.04279 0.00940 0.05237 -1.91308 D28 0.16393 -0.00004 0.04639 0.00749 0.05389 0.21782 D29 2.19085 -0.00007 0.04199 0.00712 0.04902 2.23987 D30 1.14553 0.00004 0.04107 0.00845 0.04968 1.19521 D31 -3.00827 -0.00006 0.04467 0.00655 0.05120 -2.95708 D32 -0.98136 -0.00009 0.04027 0.00617 0.04632 -0.93503 D33 0.00623 -0.00001 -0.00087 -0.00052 -0.00138 0.00485 D34 -3.13811 -0.00003 0.00031 -0.00177 -0.00145 -3.13956 D35 -3.13353 0.00002 -0.00178 0.00070 -0.00106 -3.13459 D36 0.00532 0.00000 -0.00060 -0.00054 -0.00113 0.00419 D37 -0.85769 0.00014 0.01912 0.01016 0.02934 -0.82834 D38 1.13161 -0.00004 0.01244 0.00656 0.01894 1.15055 D39 1.25810 0.00000 0.02000 0.01000 0.03002 1.28812 D40 -3.03579 -0.00018 0.01332 0.00641 0.01961 -3.01617 D41 -3.02679 0.00013 0.02036 0.01068 0.03113 -2.99567 D42 -1.03750 -0.00004 0.01367 0.00708 0.02073 -1.01677 D43 -0.76987 -0.00009 -0.04742 -0.00997 -0.05717 -0.82703 D44 1.38571 -0.00003 -0.04611 -0.01060 -0.05672 1.32898 D45 -2.88822 -0.00008 -0.04498 -0.01041 -0.05521 -2.94342 D46 1.04980 0.00009 0.01597 0.00184 0.01732 1.06712 D47 -0.90325 0.00020 0.01682 0.00376 0.02045 -0.88281 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.095249 0.001800 NO RMS Displacement 0.028076 0.001200 NO Predicted change in Energy=-1.814198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873487 -0.952392 0.266439 2 6 0 -1.642169 -1.528992 -0.035967 3 6 0 -0.535393 -0.727397 -0.379488 4 6 0 -0.682690 0.669081 -0.408702 5 6 0 -1.930790 1.241118 -0.103171 6 6 0 -3.020642 0.439698 0.229388 7 1 0 0.729100 -1.707321 -1.795257 8 1 0 -3.720540 -1.582046 0.534003 9 1 0 -1.532432 -2.611716 -0.003333 10 6 0 0.743178 -1.409705 -0.725998 11 6 0 0.441474 1.623030 -0.711708 12 1 0 -2.046844 2.324414 -0.124720 13 1 0 -3.982384 0.892711 0.462219 14 1 0 0.733092 2.182202 0.203982 15 8 0 1.618697 1.015721 -1.243680 16 16 0 2.212304 -0.361838 -0.468825 17 8 0 2.333697 -0.108474 0.967719 18 1 0 0.867037 -2.345920 -0.146497 19 1 0 0.167049 2.342891 -1.512246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392861 0.000000 3 C 2.436088 1.409082 0.000000 4 C 2.807950 2.427149 1.404528 0.000000 5 C 2.415942 2.785916 2.428689 1.406531 0.000000 6 C 1.400337 2.417921 2.812348 2.434296 1.393071 7 H 4.218903 2.958009 2.136258 3.092405 4.316417 8 H 1.088832 2.155762 3.421995 3.896768 3.402860 9 H 2.150479 1.088761 2.164772 3.413212 3.874660 10 C 3.778138 2.486011 1.490087 2.540694 3.816396 11 C 4.310283 3.838415 2.566933 1.505183 2.478671 12 H 3.402029 3.875613 3.415104 2.163722 1.089708 13 H 2.161571 3.404327 3.900637 3.420014 2.156408 14 H 4.778807 4.412754 3.227268 2.160869 2.841874 15 O 5.131631 4.308988 2.902652 2.472595 3.735026 16 S 5.172488 4.050502 2.773347 3.073661 4.457397 17 O 5.321537 4.339674 3.229507 3.405542 4.599353 18 H 4.012973 2.641155 2.154232 3.400093 4.549346 19 H 4.823637 4.521520 3.347123 2.177500 2.756869 6 7 8 9 10 6 C 0.000000 7 H 4.771734 0.000000 8 H 2.161041 5.023987 0.000000 9 H 3.402949 3.023814 2.477250 0.000000 10 C 4.301093 1.109995 4.641345 2.673102 0.000000 11 C 3.777855 3.513978 5.398766 4.725587 3.047738 12 H 2.150774 5.172180 4.300652 4.964347 4.699936 13 H 1.088291 5.835619 2.489606 4.301164 5.389241 14 H 4.138537 4.373256 5.840661 5.306339 3.710359 15 O 4.901551 2.917289 6.198064 4.962496 2.630060 16 S 5.339821 2.402008 6.139479 4.393367 1.822771 17 O 5.432732 3.572825 6.246064 4.707029 2.663012 18 H 4.797396 1.773485 4.700260 2.418386 1.107999 19 H 4.100830 4.098806 5.891147 5.450980 3.877124 11 12 13 14 15 11 C 0.000000 12 H 2.651079 0.000000 13 H 4.634867 2.478021 0.000000 14 H 1.111847 2.802912 4.895426 0.000000 15 O 1.427470 4.049807 5.856392 2.059296 0.000000 16 S 2.671054 5.047246 6.388654 3.018754 1.688324 17 O 3.065793 5.128499 6.414888 2.896968 2.581729 18 H 4.031517 5.504834 5.863118 4.543641 3.615167 19 H 1.111022 2.612832 4.818644 1.814295 1.985142 16 17 18 19 16 S 0.000000 17 O 1.463758 0.000000 18 H 2.418723 2.898057 0.000000 19 H 3.547866 4.105336 4.933580 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 2.949970 -0.862391 -0.136496 2 6 0 1.712264 -1.443812 0.128258 3 6 0 0.555367 -0.649832 0.257485 4 6 0 0.659435 0.743027 0.109799 5 6 0 1.914268 1.320203 -0.155892 6 6 0 3.053273 0.527158 -0.275866 7 1 0 -0.810376 -1.484260 1.672431 8 1 0 3.836288 -1.486678 -0.237792 9 1 0 1.636976 -2.524873 0.233319 10 6 0 -0.730570 -1.332023 0.575826 11 6 0 -0.515220 1.681792 0.176757 12 1 0 1.996885 2.400619 -0.271392 13 1 0 4.019607 0.984357 -0.479695 14 1 0 -0.733693 2.102038 -0.829159 15 8 0 -1.720185 1.102649 0.677080 16 16 0 -2.197553 -0.388761 0.046006 17 8 0 -2.188139 -0.333498 -1.416678 18 1 0 -0.771767 -2.341157 0.120180 19 1 0 -0.339200 2.512188 0.893576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1386953 0.7403180 0.6186742 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 343.2675554897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004751 -0.001406 -0.000081 Ang= -0.57 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) = -0.779975253657E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 -0.000249546 0.000175985 0.000128921 2 6 0.000391274 -0.000006967 -0.000128363 3 6 -0.000203142 -0.000222138 -0.000029966 4 6 0.000062154 0.000034144 0.000102232 5 6 0.000211439 0.000089180 -0.000058926 6 6 -0.000260229 -0.000226181 0.000013232 7 1 0.000022686 0.000021130 0.000167641 8 1 0.000016598 -0.000039035 -0.000068336 9 1 -0.000052229 -0.000033053 -0.000047609 10 6 0.000022830 -0.000223820 0.000052816 11 6 0.000092535 0.000150382 -0.000343718 12 1 -0.000046333 0.000061870 0.000068536 13 1 0.000027787 0.000042585 0.000040133 14 1 0.000037871 0.000069849 0.000038841 15 8 -0.000220309 -0.000211127 0.000231666 16 16 0.000148112 0.000181639 -0.000152463 17 8 0.000024646 -0.000103516 0.000045867 18 1 -0.000028637 0.000173932 -0.000042387 19 1 0.000002494 0.000065143 -0.000018116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391274 RMS 0.000139204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273310 RMS 0.000075314 Search for a local minimum. Step number 28 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 25 26 27 28 DE= -2.30D-05 DEPred=-1.81D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.8318D+00 6.0731D-01 Trust test= 1.27D+00 RLast= 2.02D-01 DXMaxT set to 1.09D+00 ITU= 1 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00062 0.00558 0.01267 0.01545 0.01722 Eigenvalues --- 0.02066 0.02096 0.02112 0.02121 0.02137 Eigenvalues --- 0.02139 0.04308 0.06049 0.06775 0.07306 Eigenvalues --- 0.08500 0.10724 0.11488 0.12134 0.12758 Eigenvalues --- 0.14551 0.15960 0.16001 0.16020 0.16057 Eigenvalues --- 0.18289 0.21152 0.22000 0.22504 0.22953 Eigenvalues --- 0.23287 0.24479 0.24722 0.30340 0.32397 Eigenvalues --- 0.32722 0.33588 0.33963 0.34900 0.34932 Eigenvalues --- 0.35015 0.35031 0.37565 0.38378 0.41819 Eigenvalues --- 0.43576 0.44293 0.45024 0.46037 0.47059 Eigenvalues --- 0.53989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.43204945D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29468 -0.26427 -0.10793 0.06372 0.01379 Iteration 1 RMS(Cart)= 0.00585256 RMS(Int)= 0.00004622 Iteration 2 RMS(Cart)= 0.00002123 RMS(Int)= 0.00004278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63213 0.00026 0.00020 0.00060 0.00079 2.63291 R2 2.64625 -0.00004 -0.00045 -0.00003 -0.00050 2.64575 R3 2.05759 -0.00001 0.00003 0.00000 0.00002 2.05762 R4 2.66278 -0.00014 -0.00047 -0.00006 -0.00051 2.66227 R5 2.05746 0.00003 -0.00002 0.00012 0.00010 2.05756 R6 2.65417 0.00018 0.00034 0.00035 0.00072 2.65489 R7 2.81586 0.00003 0.00051 0.00009 0.00058 2.81644 R8 2.65796 0.00008 -0.00061 0.00031 -0.00029 2.65767 R9 2.84438 0.00015 -0.00075 0.00060 -0.00012 2.84427 R10 2.63252 0.00027 0.00013 0.00065 0.00077 2.63330 R11 2.05925 0.00007 0.00003 0.00018 0.00022 2.05947 R12 2.05657 0.00000 -0.00001 0.00002 0.00002 2.05659 R13 2.09759 -0.00017 0.00030 -0.00107 -0.00077 2.09682 R14 3.44454 0.00004 -0.00076 0.00019 -0.00060 3.44394 R15 2.09382 -0.00017 0.00019 -0.00011 0.00008 2.09389 R16 2.10109 0.00008 -0.00078 0.00045 -0.00033 2.10075 R17 2.69753 -0.00008 0.00034 -0.00039 -0.00003 2.69750 R18 2.09953 0.00005 0.00057 -0.00019 0.00038 2.09991 R19 3.19047 -0.00004 -0.00078 -0.00010 -0.00089 3.18958 R20 2.76610 0.00003 0.00030 0.00013 0.00043 2.76653 A1 2.09288 -0.00001 -0.00006 -0.00006 -0.00013 2.09274 A2 2.09634 -0.00005 -0.00016 -0.00027 -0.00042 2.09592 A3 2.09397 0.00005 0.00022 0.00033 0.00055 2.09452 A4 2.10807 0.00002 0.00007 0.00016 0.00024 2.10831 A5 2.08779 -0.00005 -0.00022 -0.00036 -0.00059 2.08720 A6 2.08732 0.00003 0.00016 0.00020 0.00035 2.08767 A7 2.08095 0.00005 0.00000 0.00003 0.00002 2.08097 A8 2.06028 -0.00002 -0.00012 -0.00063 -0.00085 2.05943 A9 2.14174 -0.00003 0.00013 0.00062 0.00085 2.14258 A10 2.08623 -0.00005 -0.00015 -0.00013 -0.00032 2.08591 A11 2.16037 0.00000 -0.00002 0.00006 0.00019 2.16056 A12 2.03611 0.00005 0.00022 0.00011 0.00021 2.03632 A13 2.10843 0.00001 0.00021 0.00012 0.00035 2.10878 A14 2.08807 0.00005 -0.00001 0.00029 0.00026 2.08834 A15 2.08668 -0.00006 -0.00020 -0.00040 -0.00062 2.08607 A16 2.08979 -0.00002 -0.00005 -0.00010 -0.00015 2.08964 A17 2.09557 0.00006 0.00024 0.00031 0.00056 2.09612 A18 2.09783 -0.00003 -0.00019 -0.00021 -0.00041 2.09742 A19 1.91336 -0.00005 -0.00101 0.00053 -0.00050 1.91285 A20 1.97744 0.00008 0.00038 0.00084 0.00131 1.97875 A21 1.94035 0.00001 -0.00048 -0.00093 -0.00142 1.93893 A22 1.87577 -0.00004 0.00133 -0.00026 0.00105 1.87682 A23 1.85322 0.00002 0.00055 0.00049 0.00106 1.85428 A24 1.89849 -0.00002 -0.00070 -0.00068 -0.00141 1.89707 A25 1.92713 0.00007 0.00105 0.00026 0.00127 1.92840 A26 2.00569 -0.00015 -0.00019 -0.00101 -0.00099 2.00471 A27 1.95111 0.00005 -0.00015 0.00030 0.00009 1.95120 A28 1.88030 -0.00002 -0.00080 0.00077 -0.00011 1.88018 A29 1.90959 -0.00005 0.00015 -0.00016 0.00000 1.90959 A30 1.78323 0.00009 -0.00016 -0.00016 -0.00037 1.78285 A31 2.05562 0.00025 0.00031 -0.00041 0.00002 2.05564 A32 1.69202 -0.00009 0.00072 0.00062 0.00146 1.69348 A33 1.88054 -0.00002 -0.00056 -0.00072 -0.00127 1.87927 A34 1.91595 0.00006 -0.00109 0.00021 -0.00092 1.91503 D1 0.00104 0.00000 0.00035 -0.00039 -0.00003 0.00101 D2 3.13901 0.00002 0.00015 0.00059 0.00074 3.13975 D3 -3.13773 -0.00002 0.00043 -0.00132 -0.00089 -3.13861 D4 0.00024 0.00000 0.00023 -0.00034 -0.00011 0.00013 D5 -0.00611 0.00003 0.00064 0.00101 0.00165 -0.00446 D6 3.13830 0.00003 0.00080 0.00081 0.00161 3.13991 D7 3.13266 0.00004 0.00057 0.00193 0.00250 3.13517 D8 -0.00612 0.00005 0.00073 0.00173 0.00246 -0.00366 D9 0.00529 -0.00003 -0.00157 -0.00106 -0.00263 0.00266 D10 -3.11444 -0.00001 -0.00213 -0.00166 -0.00378 -3.11822 D11 -3.13268 -0.00006 -0.00137 -0.00203 -0.00341 -3.13609 D12 0.03077 -0.00003 -0.00193 -0.00263 -0.00455 0.02622 D13 -0.00651 0.00005 0.00179 0.00187 0.00366 -0.00285 D14 3.10087 0.00009 0.00320 0.00344 0.00664 3.10751 D15 3.11215 0.00002 0.00237 0.00248 0.00484 3.11699 D16 -0.06366 0.00006 0.00377 0.00406 0.00783 -0.05583 D17 1.46767 -0.00002 -0.00492 -0.00718 -0.01211 1.45556 D18 -2.72034 -0.00006 -0.00369 -0.00658 -0.01027 -2.73060 D19 -0.57599 -0.00002 -0.00470 -0.00756 -0.01225 -0.58824 D20 -1.65125 0.00001 -0.00550 -0.00780 -0.01329 -1.66454 D21 0.44393 -0.00003 -0.00427 -0.00720 -0.01145 0.43248 D22 2.58828 0.00001 -0.00528 -0.00818 -0.01343 2.57485 D23 0.00151 -0.00003 -0.00082 -0.00127 -0.00209 -0.00058 D24 3.14095 -0.00004 -0.00089 -0.00095 -0.00184 3.13910 D25 -3.10827 -0.00006 -0.00212 -0.00274 -0.00487 -3.11313 D26 0.03117 -0.00007 -0.00220 -0.00242 -0.00462 0.02655 D27 -1.91308 -0.00003 -0.00143 0.00144 -0.00004 -1.91311 D28 0.21782 -0.00011 -0.00182 0.00192 0.00009 0.21791 D29 2.23987 -0.00005 -0.00225 0.00125 -0.00099 2.23887 D30 1.19521 0.00000 -0.00007 0.00297 0.00286 1.19807 D31 -2.95708 -0.00008 -0.00046 0.00344 0.00298 -2.95409 D32 -0.93503 -0.00002 -0.00089 0.00278 0.00190 -0.93313 D33 0.00485 -0.00001 -0.00041 -0.00018 -0.00059 0.00426 D34 -3.13956 -0.00001 -0.00057 0.00002 -0.00054 -3.14010 D35 -3.13459 0.00000 -0.00034 -0.00050 -0.00083 -3.13543 D36 0.00419 0.00000 -0.00049 -0.00030 -0.00079 0.00340 D37 -0.82834 0.00009 0.00272 0.00456 0.00728 -0.82106 D38 1.15055 0.00011 0.00167 0.00484 0.00652 1.15707 D39 1.28812 0.00005 0.00262 0.00558 0.00820 1.29632 D40 -3.01617 0.00007 0.00157 0.00585 0.00744 -3.00874 D41 -2.99567 0.00004 0.00360 0.00568 0.00927 -2.98640 D42 -1.01677 0.00006 0.00255 0.00596 0.00851 -1.00826 D43 -0.82703 -0.00001 0.00079 -0.00402 -0.00328 -0.83031 D44 1.32898 -0.00003 0.00141 -0.00379 -0.00239 1.32659 D45 -2.94342 -0.00005 0.00118 -0.00374 -0.00261 -2.94603 D46 1.06712 0.00004 -0.00115 0.00108 0.00002 1.06714 D47 -0.88281 0.00008 -0.00052 0.00154 0.00104 -0.88177 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.026960 0.001800 NO RMS Displacement 0.005852 0.001200 NO Predicted change in Energy=-3.611813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875216 -0.952584 0.262143 2 6 0 -1.643465 -1.529052 -0.040671 3 6 0 -0.535551 -0.727342 -0.379102 4 6 0 -0.682287 0.669622 -0.406117 5 6 0 -1.930018 1.241269 -0.099069 6 6 0 -3.021057 0.439511 0.230487 7 1 0 0.728156 -1.718228 -1.787311 8 1 0 -3.723145 -1.583099 0.524916 9 1 0 -1.535390 -2.612131 -0.012778 10 6 0 0.744000 -1.410649 -0.721323 11 6 0 0.441076 1.623562 -0.711802 12 1 0 -2.045776 2.324777 -0.117055 13 1 0 -3.982165 0.893059 0.464929 14 1 0 0.736955 2.182119 0.202683 15 8 0 1.615585 1.015315 -1.248642 16 16 0 2.212927 -0.360534 -0.474647 17 8 0 2.339786 -0.103879 0.961073 18 1 0 0.869341 -2.340711 -0.132230 19 1 0 0.164502 2.344038 -1.511324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393278 0.000000 3 C 2.436383 1.408810 0.000000 4 C 2.808392 2.427258 1.404909 0.000000 5 C 2.415960 2.785713 2.428659 1.406376 0.000000 6 C 1.400071 2.417959 2.812629 2.434762 1.393481 7 H 4.215539 2.951462 2.135852 3.098205 4.321421 8 H 1.088845 2.155894 3.422035 3.897229 3.403192 9 H 2.150538 1.088815 2.164787 3.413562 3.874515 10 C 3.778327 2.485416 1.490394 2.541884 3.817099 11 C 4.310788 3.838581 2.567341 1.505121 2.478644 12 H 3.401890 3.875523 3.415388 2.163838 1.089822 13 H 2.161679 3.404669 3.900928 3.420211 2.156537 14 H 4.783061 4.415700 3.228422 2.161603 2.844116 15 O 5.130535 4.307482 2.901782 2.471753 3.734149 16 S 5.175189 4.052842 2.774493 3.073789 4.457670 17 O 5.329639 4.347516 3.233008 3.405941 4.600495 18 H 4.012996 2.642228 2.153515 3.397744 4.546217 19 H 4.822115 4.520220 3.347443 2.177660 2.756371 6 7 8 9 10 6 C 0.000000 7 H 4.773254 0.000000 8 H 2.161150 5.017842 0.000000 9 H 3.402779 3.011921 2.476751 0.000000 10 C 4.301708 1.109588 4.640931 2.672305 0.000000 11 C 3.778393 3.522314 5.399341 4.726113 3.049310 12 H 2.150857 5.179801 4.300836 4.964315 4.701212 13 H 1.088301 5.837683 2.490392 4.301310 5.389889 14 H 4.142476 4.378682 5.845784 5.309878 3.709692 15 O 4.900798 2.924030 6.196717 4.961286 2.631165 16 S 5.341523 2.402283 6.142535 4.396918 1.822454 17 O 5.437616 3.571707 6.255994 4.717701 2.661698 18 H 4.795456 1.773897 4.700718 2.422946 1.108041 19 H 4.099868 4.110461 5.889184 5.449668 3.880412 11 12 13 14 15 11 C 0.000000 12 H 2.651388 0.000000 13 H 4.635019 2.477524 0.000000 14 H 1.111671 2.804670 4.899035 0.000000 15 O 1.427456 4.049782 5.855431 2.059069 0.000000 16 S 2.670643 5.047307 6.390107 3.017010 1.687852 17 O 3.063930 5.127756 6.419277 2.893097 2.580679 18 H 4.029240 5.501355 5.860971 4.537144 3.614715 19 H 1.111222 2.613367 4.817237 1.814315 1.984981 16 17 18 19 16 S 0.000000 17 O 1.463986 0.000000 18 H 2.417348 2.891528 0.000000 19 H 3.547598 4.103281 4.934123 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 2.952224 -0.860830 -0.133982 2 6 0 1.714228 -1.443296 0.129312 3 6 0 0.556193 -0.650808 0.254461 4 6 0 0.659219 0.742580 0.107407 5 6 0 1.913660 1.320379 -0.157957 6 6 0 3.054054 0.528304 -0.275886 7 1 0 -0.807967 -1.500697 1.661096 8 1 0 3.839364 -1.484619 -0.231202 9 1 0 1.640681 -2.524275 0.236990 10 6 0 -0.730064 -1.335936 0.566578 11 6 0 -0.515437 1.680945 0.178436 12 1 0 1.995792 2.400806 -0.274764 13 1 0 4.019749 0.986737 -0.480017 14 1 0 -0.737981 2.102513 -0.825838 15 8 0 -1.718075 1.099942 0.682151 16 16 0 -2.198175 -0.388772 0.048053 17 8 0 -2.193685 -0.327354 -1.414638 18 1 0 -0.771222 -2.339372 0.098411 19 1 0 -0.338000 2.510524 0.896161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1406883 0.7397704 0.6182190 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 343.2492662758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000976 -0.000232 -0.000071 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780032507483E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 -0.000050027 0.000049976 0.000005047 2 6 0.000100210 0.000026024 -0.000058852 3 6 -0.000055508 0.000000341 0.000001200 4 6 -0.000059082 -0.000158431 0.000038017 5 6 0.000043702 0.000033124 -0.000026831 6 6 -0.000041383 -0.000067908 0.000000764 7 1 0.000090354 -0.000045105 0.000018570 8 1 0.000029681 -0.000005905 -0.000029496 9 1 -0.000020273 0.000000512 -0.000001248 10 6 -0.000210882 -0.000088856 0.000155989 11 6 0.000118289 0.000122803 -0.000366442 12 1 -0.000015874 0.000006380 0.000049963 13 1 0.000030318 0.000013035 0.000021086 14 1 -0.000008478 0.000086453 0.000116940 15 8 -0.000177524 -0.000141537 0.000078879 16 16 0.000204874 0.000209850 0.000044771 17 8 0.000083184 -0.000124817 -0.000027978 18 1 -0.000044475 0.000069708 -0.000079305 19 1 -0.000017106 0.000014352 0.000058925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366442 RMS 0.000096143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169627 RMS 0.000051169 Search for a local minimum. Step number 29 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 25 26 27 28 29 DE= -5.73D-06 DEPred=-3.61D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 1.8318D+00 1.2023D-01 Trust test= 1.59D+00 RLast= 4.01D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00058 0.00368 0.01209 0.01567 0.01694 Eigenvalues --- 0.02062 0.02089 0.02105 0.02114 0.02130 Eigenvalues --- 0.02151 0.04289 0.05997 0.06829 0.07309 Eigenvalues --- 0.08995 0.11253 0.11451 0.12108 0.12736 Eigenvalues --- 0.14544 0.15749 0.16001 0.16020 0.16025 Eigenvalues --- 0.17444 0.21186 0.22000 0.22561 0.23013 Eigenvalues --- 0.23627 0.24486 0.24743 0.30240 0.32619 Eigenvalues --- 0.32854 0.33673 0.33979 0.34892 0.34924 Eigenvalues --- 0.35018 0.35038 0.37694 0.39071 0.41536 Eigenvalues --- 0.43320 0.44413 0.45009 0.45924 0.47516 Eigenvalues --- 0.54298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-7.58498256D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65275 -0.60891 -0.13462 0.02019 0.07059 Iteration 1 RMS(Cart)= 0.00518546 RMS(Int)= 0.00005079 Iteration 2 RMS(Cart)= 0.00001616 RMS(Int)= 0.00004911 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63291 0.00001 0.00046 -0.00013 0.00032 2.63323 R2 2.64575 -0.00004 -0.00028 -0.00019 -0.00049 2.64526 R3 2.05762 -0.00003 -0.00002 -0.00007 -0.00009 2.05753 R4 2.66227 -0.00009 -0.00038 -0.00008 -0.00045 2.66181 R5 2.05756 0.00000 0.00007 -0.00003 0.00004 2.05760 R6 2.65489 -0.00003 0.00027 -0.00024 0.00006 2.65495 R7 2.81644 -0.00003 0.00034 -0.00004 0.00028 2.81671 R8 2.65767 0.00001 -0.00021 -0.00021 -0.00040 2.65726 R9 2.84427 0.00012 -0.00014 0.00001 -0.00009 2.84418 R10 2.63330 0.00002 0.00044 -0.00015 0.00028 2.63358 R11 2.05947 0.00001 0.00014 -0.00006 0.00008 2.05954 R12 2.05659 -0.00002 -0.00002 -0.00006 -0.00007 2.05652 R13 2.09682 -0.00001 -0.00053 0.00043 -0.00011 2.09671 R14 3.44394 0.00016 0.00006 0.00037 0.00040 3.44433 R15 2.09389 -0.00011 -0.00018 0.00007 -0.00011 2.09379 R16 2.10075 0.00014 -0.00010 0.00025 0.00015 2.10091 R17 2.69750 -0.00002 -0.00044 0.00007 -0.00035 2.69715 R18 2.09991 -0.00003 0.00027 -0.00021 0.00006 2.09997 R19 3.18958 0.00004 -0.00061 0.00010 -0.00052 3.18906 R20 2.76653 -0.00004 0.00020 -0.00020 0.00000 2.76653 A1 2.09274 0.00000 -0.00009 0.00000 -0.00010 2.09264 A2 2.09592 -0.00003 -0.00027 -0.00013 -0.00040 2.09552 A3 2.09452 0.00003 0.00037 0.00013 0.00050 2.09502 A4 2.10831 0.00001 0.00011 0.00004 0.00018 2.10849 A5 2.08720 -0.00002 -0.00035 -0.00015 -0.00052 2.08668 A6 2.08767 0.00002 0.00024 0.00011 0.00034 2.08801 A7 2.08097 0.00002 0.00006 -0.00013 -0.00008 2.08090 A8 2.05943 -0.00002 -0.00024 -0.00045 -0.00080 2.05863 A9 2.14258 0.00001 0.00020 0.00058 0.00089 2.14347 A10 2.08591 0.00000 -0.00015 0.00013 -0.00006 2.08585 A11 2.16056 0.00001 0.00012 -0.00007 0.00023 2.16079 A12 2.03632 -0.00001 0.00007 -0.00006 -0.00013 2.03619 A13 2.10878 -0.00002 0.00016 -0.00002 0.00017 2.10895 A14 2.08834 0.00004 0.00023 0.00009 0.00030 2.08864 A15 2.08607 -0.00002 -0.00039 -0.00007 -0.00048 2.08559 A16 2.08964 -0.00001 -0.00008 -0.00003 -0.00011 2.08953 A17 2.09612 0.00002 0.00035 0.00013 0.00049 2.09661 A18 2.09742 -0.00002 -0.00027 -0.00011 -0.00038 2.09704 A19 1.91285 0.00000 -0.00006 0.00026 0.00019 1.91304 A20 1.97875 0.00008 0.00031 0.00110 0.00151 1.98026 A21 1.93893 0.00001 -0.00052 -0.00054 -0.00109 1.93784 A22 1.87682 -0.00007 0.00039 -0.00054 -0.00017 1.87665 A23 1.85428 -0.00002 0.00052 -0.00026 0.00028 1.85456 A24 1.89707 0.00000 -0.00061 -0.00011 -0.00076 1.89631 A25 1.92840 0.00001 0.00068 -0.00025 0.00039 1.92879 A26 2.00471 -0.00010 -0.00085 -0.00040 -0.00101 2.00370 A27 1.95120 -0.00001 0.00034 -0.00025 0.00002 1.95122 A28 1.88018 0.00004 -0.00032 0.00083 0.00043 1.88061 A29 1.90959 -0.00003 -0.00003 -0.00022 -0.00023 1.90936 A30 1.78285 0.00010 0.00012 0.00036 0.00042 1.78327 A31 2.05564 0.00017 0.00098 -0.00006 0.00109 2.05674 A32 1.69348 -0.00014 0.00002 0.00059 0.00073 1.69420 A33 1.87927 0.00004 -0.00087 0.00038 -0.00048 1.87879 A34 1.91503 0.00010 0.00040 0.00001 0.00038 1.91541 D1 0.00101 -0.00001 -0.00020 -0.00035 -0.00055 0.00046 D2 3.13975 -0.00001 0.00029 -0.00099 -0.00070 3.13905 D3 -3.13861 0.00000 -0.00073 0.00040 -0.00033 -3.13894 D4 0.00013 0.00000 -0.00024 -0.00024 -0.00048 -0.00035 D5 -0.00446 0.00003 0.00127 0.00095 0.00223 -0.00223 D6 3.13991 0.00002 0.00150 0.00091 0.00241 -3.14087 D7 3.13517 0.00002 0.00180 0.00020 0.00200 3.13717 D8 -0.00366 0.00002 0.00202 0.00016 0.00218 -0.00147 D9 0.00266 -0.00003 -0.00188 -0.00072 -0.00260 0.00006 D10 -3.11822 0.00000 -0.00272 -0.00076 -0.00347 -3.12169 D11 -3.13609 -0.00002 -0.00237 -0.00007 -0.00244 -3.13853 D12 0.02622 0.00000 -0.00321 -0.00011 -0.00331 0.02290 D13 -0.00285 0.00004 0.00287 0.00117 0.00404 0.00119 D14 3.10751 0.00006 0.00464 0.00113 0.00578 3.11329 D15 3.11699 0.00001 0.00374 0.00120 0.00494 3.12193 D16 -0.05583 0.00003 0.00551 0.00116 0.00667 -0.04916 D17 1.45556 0.00001 -0.00474 -0.00525 -0.01000 1.44556 D18 -2.73060 -0.00003 -0.00408 -0.00502 -0.00909 -2.73969 D19 -0.58824 0.00003 -0.00506 -0.00477 -0.00981 -0.59805 D20 -1.66454 0.00004 -0.00561 -0.00528 -0.01089 -1.67544 D21 0.43248 0.00000 -0.00494 -0.00506 -0.00998 0.42250 D22 2.57485 0.00006 -0.00592 -0.00480 -0.01070 2.56415 D23 -0.00058 -0.00002 -0.00184 -0.00057 -0.00241 -0.00300 D24 3.13910 -0.00003 -0.00191 -0.00096 -0.00287 3.13623 D25 -3.11313 -0.00004 -0.00349 -0.00054 -0.00403 -3.11717 D26 0.02655 -0.00005 -0.00356 -0.00093 -0.00449 0.02206 D27 -1.91311 -0.00005 -0.00297 0.00258 -0.00042 -1.91354 D28 0.21791 -0.00007 -0.00348 0.00319 -0.00029 0.21762 D29 2.23887 -0.00001 -0.00365 0.00321 -0.00042 2.23845 D30 1.19807 -0.00003 -0.00125 0.00255 0.00127 1.19934 D31 -2.95409 -0.00005 -0.00176 0.00316 0.00140 -2.95270 D32 -0.93313 0.00001 -0.00193 0.00318 0.00127 -0.93186 D33 0.00426 -0.00001 -0.00025 -0.00049 -0.00074 0.00352 D34 -3.14010 -0.00001 -0.00047 -0.00045 -0.00092 -3.14103 D35 -3.13543 0.00000 -0.00018 -0.00011 -0.00029 -3.13571 D36 0.00340 0.00000 -0.00040 -0.00007 -0.00047 0.00293 D37 -0.82106 0.00006 0.00269 0.00454 0.00722 -0.81385 D38 1.15707 0.00012 0.00289 0.00488 0.00779 1.16486 D39 1.29632 0.00006 0.00310 0.00519 0.00829 1.30461 D40 -3.00874 0.00012 0.00331 0.00554 0.00886 -2.99988 D41 -2.98640 0.00000 0.00361 0.00455 0.00815 -2.97825 D42 -1.00826 0.00006 0.00381 0.00490 0.00871 -0.99955 D43 -0.83031 -0.00004 0.00078 -0.00306 -0.00233 -0.83264 D44 1.32659 -0.00007 0.00083 -0.00303 -0.00219 1.32440 D45 -2.94603 -0.00004 0.00073 -0.00278 -0.00209 -2.94812 D46 1.06714 0.00001 -0.00030 -0.00072 -0.00091 1.06623 D47 -0.88177 0.00000 0.00056 -0.00139 -0.00081 -0.88257 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.023304 0.001800 NO RMS Displacement 0.005185 0.001200 NO Predicted change in Energy=-2.145523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876807 -0.952601 0.257803 2 6 0 -1.644795 -1.528911 -0.045032 3 6 0 -0.535856 -0.727122 -0.378891 4 6 0 -0.682321 0.669927 -0.404465 5 6 0 -1.929492 1.241388 -0.095772 6 6 0 -3.021352 0.439473 0.231298 7 1 0 0.728321 -1.727686 -1.780157 8 1 0 -3.725367 -1.583796 0.516683 9 1 0 -1.537975 -2.612216 -0.020390 10 6 0 0.744526 -1.411336 -0.716804 11 6 0 0.440215 1.624060 -0.712347 12 1 0 -2.044717 2.325052 -0.109911 13 1 0 -3.981672 0.893515 0.467828 14 1 0 0.738560 2.182441 0.201543 15 8 0 1.612631 1.014962 -1.252296 16 16 0 2.213997 -0.359463 -0.479485 17 8 0 2.347977 -0.101342 0.955324 18 1 0 0.870686 -2.336223 -0.119898 19 1 0 0.161698 2.344942 -1.510873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393447 0.000000 3 C 2.436447 1.408571 0.000000 4 C 2.808374 2.427022 1.404938 0.000000 5 C 2.415784 2.785352 2.428459 1.406163 0.000000 6 C 1.399810 2.417810 2.812645 2.434825 1.393629 7 H 4.213191 2.946498 2.136075 3.103383 4.326259 8 H 1.088798 2.155764 3.421831 3.897167 3.403224 9 H 2.150391 1.088837 2.164797 3.413520 3.874175 10 C 3.778141 2.484745 1.490541 2.542656 3.817460 11 C 4.310801 3.838463 2.567482 1.505074 2.478329 12 H 3.401558 3.875200 3.415374 2.163868 1.089864 13 H 2.161708 3.404727 3.900903 3.420030 2.156410 14 H 4.785659 4.417614 3.229024 2.161908 2.844728 15 O 5.129011 4.305764 2.900636 2.470763 3.733022 16 S 5.178001 4.055445 2.776146 3.074724 4.458527 17 O 5.339433 4.356707 3.238553 3.409778 4.604831 18 H 4.012576 2.642915 2.152822 3.395547 4.543223 19 H 4.820220 4.518722 3.347468 2.177655 2.755616 6 7 8 9 10 6 C 0.000000 7 H 4.775205 0.000000 8 H 2.161180 5.013134 0.000000 9 H 3.402434 3.002544 2.476041 0.000000 10 C 4.301887 1.109531 4.640170 2.671501 0.000000 11 C 3.778381 3.529507 5.399345 4.726317 3.050615 12 H 2.150731 5.186920 4.300732 4.964011 4.701999 13 H 1.088262 5.840219 2.491013 4.301181 5.390050 14 H 4.144365 4.383643 5.848974 5.312306 3.709262 15 O 4.899596 2.929634 6.194922 4.959872 2.631972 16 S 5.343445 2.402294 6.145518 4.400337 1.822663 17 O 5.444850 3.570873 6.267024 4.728333 2.661419 18 H 4.793306 1.773991 4.700541 2.426463 1.107984 19 H 4.098510 4.120664 5.886870 5.448288 3.883279 11 12 13 14 15 11 C 0.000000 12 H 2.651265 0.000000 13 H 4.634608 2.476867 0.000000 14 H 1.111753 2.804278 4.900288 0.000000 15 O 1.427272 4.049392 5.854041 2.059285 0.000000 16 S 2.671122 5.047758 6.391688 3.016951 1.687579 17 O 3.065566 5.130095 6.425873 2.893799 2.580785 18 H 4.027424 5.497923 5.858498 4.532009 3.614311 19 H 1.111254 2.613687 4.815539 1.814261 1.985174 16 17 18 19 16 S 0.000000 17 O 1.463985 0.000000 18 H 2.416892 2.886725 0.000000 19 H 3.548169 4.104418 4.934651 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 2.954141 -0.860017 -0.131653 2 6 0 1.715939 -1.442965 0.130500 3 6 0 0.557146 -0.651440 0.251992 4 6 0 0.659802 0.742073 0.105588 5 6 0 1.913792 1.320089 -0.160312 6 6 0 3.054942 0.528609 -0.276654 7 1 0 -0.806644 -1.514200 1.651469 8 1 0 3.841692 -1.483634 -0.225644 9 1 0 1.643519 -2.523869 0.239896 10 6 0 -0.729427 -1.338770 0.558619 11 6 0 -0.514441 1.680616 0.180012 12 1 0 1.995577 2.400341 -0.279350 13 1 0 4.019992 0.987718 -0.482105 14 1 0 -0.739374 2.103447 -0.823289 15 8 0 -1.715260 1.098275 0.685991 16 16 0 -2.199111 -0.388181 0.050178 17 8 0 -2.201559 -0.323294 -1.412367 18 1 0 -0.770511 -2.337426 0.080469 19 1 0 -0.335286 2.509506 0.898155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1424942 0.7390373 0.6176261 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 343.2185217468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000662 -0.000310 0.000052 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780061820077E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028794 -0.000094067 -0.000007363 2 6 -0.000086470 -0.000057411 0.000031923 3 6 0.000149903 0.000017123 -0.000055558 4 6 -0.000043632 -0.000133263 -0.000013556 5 6 -0.000112743 0.000088806 0.000029560 6 6 -0.000005236 0.000079807 0.000005612 7 1 0.000088578 -0.000038003 0.000014858 8 1 -0.000004617 0.000005357 -0.000006048 9 1 0.000009764 0.000004510 0.000005171 10 6 -0.000202199 0.000023983 0.000111659 11 6 0.000131003 0.000069685 -0.000168618 12 1 0.000002348 -0.000003043 0.000003920 13 1 -0.000009828 -0.000006819 -0.000001137 14 1 -0.000006861 0.000055894 0.000078509 15 8 -0.000033282 -0.000062703 -0.000043108 16 16 0.000054212 0.000190836 0.000047140 17 8 0.000070587 -0.000107800 -0.000026839 18 1 -0.000033159 -0.000013120 -0.000061597 19 1 0.000002838 -0.000019771 0.000055471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202199 RMS 0.000071707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147720 RMS 0.000038041 Search for a local minimum. Step number 30 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 26 27 28 29 30 DE= -2.93D-06 DEPred=-2.15D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 1.8318D+00 1.0714D-01 Trust test= 1.37D+00 RLast= 3.57D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00053 0.00333 0.01266 0.01577 0.01738 Eigenvalues --- 0.02053 0.02083 0.02103 0.02115 0.02127 Eigenvalues --- 0.02159 0.04286 0.05805 0.06760 0.07310 Eigenvalues --- 0.07709 0.10812 0.11524 0.12078 0.12739 Eigenvalues --- 0.14594 0.15913 0.16002 0.16015 0.16021 Eigenvalues --- 0.17256 0.21114 0.22000 0.22549 0.22910 Eigenvalues --- 0.23530 0.24669 0.24723 0.29826 0.32154 Eigenvalues --- 0.32740 0.33754 0.34053 0.34899 0.34936 Eigenvalues --- 0.35018 0.35046 0.37731 0.38649 0.41854 Eigenvalues --- 0.43506 0.44269 0.45102 0.46143 0.47458 Eigenvalues --- 0.55654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.48158029D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33077 -0.25420 -0.13053 0.00529 0.04867 Iteration 1 RMS(Cart)= 0.00408864 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00001 0.00009 -0.00002 0.00007 2.63331 R2 2.64526 0.00009 -0.00005 0.00014 0.00009 2.64535 R3 2.05753 0.00000 -0.00005 0.00002 -0.00003 2.05750 R4 2.66181 0.00009 -0.00007 0.00022 0.00014 2.66196 R5 2.05760 0.00000 0.00003 -0.00001 0.00002 2.05762 R6 2.65495 0.00001 -0.00013 0.00001 -0.00013 2.65482 R7 2.81671 -0.00007 0.00005 -0.00005 0.00000 2.81671 R8 2.65726 0.00013 0.00000 0.00013 0.00013 2.65739 R9 2.84418 0.00015 0.00011 0.00017 0.00029 2.84446 R10 2.63358 0.00001 0.00009 0.00001 0.00009 2.63367 R11 2.05954 0.00000 0.00003 -0.00003 0.00001 2.05955 R12 2.05652 0.00001 -0.00003 0.00002 -0.00001 2.05651 R13 2.09671 0.00000 -0.00017 0.00008 -0.00010 2.09661 R14 3.44433 0.00010 0.00045 -0.00007 0.00038 3.44471 R15 2.09379 -0.00003 -0.00015 0.00018 0.00002 2.09381 R16 2.10091 0.00009 0.00029 0.00004 0.00032 2.10123 R17 2.69715 0.00002 -0.00045 0.00004 -0.00041 2.69674 R18 2.09997 -0.00005 -0.00009 -0.00012 -0.00021 2.09976 R19 3.18906 0.00000 0.00004 -0.00008 -0.00004 3.18902 R20 2.76653 -0.00004 -0.00005 -0.00002 -0.00007 2.76646 A1 2.09264 0.00001 -0.00003 0.00003 0.00001 2.09265 A2 2.09552 0.00000 -0.00012 0.00002 -0.00010 2.09542 A3 2.09502 -0.00001 0.00015 -0.00006 0.00009 2.09511 A4 2.10849 0.00000 0.00005 0.00001 0.00006 2.10855 A5 2.08668 0.00001 -0.00015 0.00003 -0.00012 2.08656 A6 2.08801 -0.00001 0.00010 -0.00004 0.00006 2.08807 A7 2.08090 0.00000 -0.00003 -0.00010 -0.00013 2.08077 A8 2.05863 -0.00001 -0.00022 -0.00031 -0.00053 2.05811 A9 2.14347 0.00001 0.00025 0.00041 0.00066 2.14413 A10 2.08585 0.00001 0.00006 0.00012 0.00017 2.08602 A11 2.16079 -0.00003 0.00003 -0.00027 -0.00024 2.16055 A12 2.03619 0.00002 -0.00009 0.00016 0.00007 2.03627 A13 2.10895 -0.00003 -0.00001 -0.00006 -0.00007 2.10888 A14 2.08864 0.00001 0.00015 -0.00002 0.00013 2.08877 A15 2.08559 0.00001 -0.00014 0.00008 -0.00005 2.08554 A16 2.08953 0.00000 -0.00004 0.00000 -0.00004 2.08949 A17 2.09661 -0.00001 0.00014 -0.00005 0.00009 2.09670 A18 2.09704 0.00001 -0.00010 0.00005 -0.00005 2.09699 A19 1.91304 0.00003 0.00033 0.00002 0.00036 1.91340 A20 1.98026 0.00005 0.00046 0.00095 0.00140 1.98166 A21 1.93784 0.00000 -0.00023 -0.00043 -0.00065 1.93719 A22 1.87665 -0.00007 -0.00048 -0.00022 -0.00070 1.87595 A23 1.85456 -0.00003 -0.00005 -0.00029 -0.00034 1.85422 A24 1.89631 0.00001 -0.00008 -0.00011 -0.00019 1.89612 A25 1.92879 -0.00001 -0.00016 -0.00004 -0.00020 1.92859 A26 2.00370 -0.00002 -0.00072 -0.00023 -0.00095 2.00275 A27 1.95122 -0.00001 0.00029 -0.00005 0.00024 1.95146 A28 1.88061 0.00003 0.00048 0.00037 0.00085 1.88146 A29 1.90936 -0.00001 -0.00012 -0.00009 -0.00021 1.90915 A30 1.78327 0.00002 0.00028 0.00006 0.00034 1.78360 A31 2.05674 0.00003 0.00019 -0.00051 -0.00031 2.05643 A32 1.69420 -0.00005 -0.00033 0.00072 0.00039 1.69459 A33 1.87879 0.00001 -0.00013 -0.00008 -0.00021 1.87858 A34 1.91541 0.00009 0.00060 -0.00005 0.00055 1.91596 D1 0.00046 0.00000 -0.00032 0.00001 -0.00031 0.00015 D2 3.13905 0.00000 -0.00026 0.00006 -0.00020 3.13885 D3 -3.13894 0.00000 -0.00033 -0.00022 -0.00055 -3.13949 D4 -0.00035 0.00000 -0.00027 -0.00017 -0.00044 -0.00079 D5 -0.00223 0.00000 0.00075 -0.00013 0.00062 -0.00161 D6 -3.14087 0.00000 0.00085 -0.00027 0.00058 -3.14029 D7 3.13717 0.00000 0.00075 0.00010 0.00086 3.13802 D8 -0.00147 0.00000 0.00086 -0.00004 0.00082 -0.00065 D9 0.00006 0.00000 -0.00071 0.00013 -0.00057 -0.00052 D10 -3.12169 0.00001 -0.00086 0.00014 -0.00072 -3.12242 D11 -3.13853 0.00000 -0.00077 0.00008 -0.00069 -3.13922 D12 0.02290 0.00001 -0.00092 0.00009 -0.00083 0.02207 D13 0.00119 0.00001 0.00130 -0.00016 0.00114 0.00233 D14 3.11329 0.00001 0.00149 -0.00002 0.00147 3.11476 D15 3.12193 0.00000 0.00146 -0.00018 0.00128 3.12321 D16 -0.04916 0.00001 0.00164 -0.00003 0.00161 -0.04755 D17 1.44556 0.00002 -0.00272 -0.00440 -0.00712 1.43843 D18 -2.73969 -0.00001 -0.00279 -0.00403 -0.00682 -2.74651 D19 -0.59805 0.00004 -0.00274 -0.00380 -0.00653 -0.60458 D20 -1.67544 0.00003 -0.00287 -0.00439 -0.00726 -1.68270 D21 0.42250 0.00000 -0.00294 -0.00402 -0.00696 0.41554 D22 2.56415 0.00005 -0.00289 -0.00379 -0.00668 2.55747 D23 -0.00300 -0.00001 -0.00089 0.00005 -0.00084 -0.00384 D24 3.13623 0.00000 -0.00110 0.00036 -0.00075 3.13548 D25 -3.11717 -0.00001 -0.00107 -0.00008 -0.00115 -3.11831 D26 0.02206 -0.00001 -0.00128 0.00023 -0.00105 0.02101 D27 -1.91354 -0.00002 0.00096 0.00381 0.00478 -1.90876 D28 0.21762 0.00000 0.00095 0.00410 0.00505 0.22267 D29 2.23845 0.00000 0.00103 0.00399 0.00502 2.24347 D30 1.19934 -0.00002 0.00115 0.00395 0.00510 1.20444 D31 -2.95270 0.00000 0.00114 0.00423 0.00537 -2.94733 D32 -0.93186 0.00001 0.00122 0.00412 0.00534 -0.92652 D33 0.00352 0.00000 -0.00014 0.00010 -0.00004 0.00348 D34 -3.14103 0.00001 -0.00025 0.00024 -0.00001 -3.14104 D35 -3.13571 0.00000 0.00007 -0.00021 -0.00014 -3.13585 D36 0.00293 0.00000 -0.00004 -0.00007 -0.00011 0.00282 D37 -0.81385 0.00001 0.00198 0.00378 0.00576 -0.80808 D38 1.16486 0.00009 0.00246 0.00399 0.00645 1.17131 D39 1.30461 0.00003 0.00236 0.00426 0.00662 1.31123 D40 -2.99988 0.00011 0.00284 0.00447 0.00731 -2.99257 D41 -2.97825 -0.00004 0.00202 0.00375 0.00576 -2.97249 D42 -0.99955 0.00004 0.00250 0.00396 0.00646 -0.99309 D43 -0.83264 -0.00003 -0.00228 -0.00341 -0.00569 -0.83833 D44 1.32440 -0.00003 -0.00261 -0.00334 -0.00595 1.31845 D45 -2.94812 -0.00002 -0.00243 -0.00327 -0.00570 -2.95382 D46 1.06623 0.00000 0.00084 -0.00042 0.00043 1.06666 D47 -0.88257 -0.00002 0.00097 -0.00063 0.00033 -0.88224 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.016043 0.001800 NO RMS Displacement 0.004089 0.001200 NO Predicted change in Energy=-7.343385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877990 -0.952659 0.255386 2 6 0 -1.645575 -1.528806 -0.046296 3 6 0 -0.536047 -0.726833 -0.378071 4 6 0 -0.682672 0.670137 -0.403362 5 6 0 -1.930044 1.241606 -0.095181 6 6 0 -3.022344 0.439507 0.230179 7 1 0 0.727529 -1.734510 -1.775112 8 1 0 -3.726985 -1.584120 0.512122 9 1 0 -1.538999 -2.612162 -0.022457 10 6 0 0.744615 -1.411592 -0.713803 11 6 0 0.440137 1.624297 -0.710901 12 1 0 -2.045175 2.325294 -0.108433 13 1 0 -3.982770 0.893512 0.466326 14 1 0 0.741571 2.178921 0.204472 15 8 0 1.609451 1.014884 -1.256619 16 16 0 2.214920 -0.358576 -0.485346 17 8 0 2.356467 -0.099570 0.948540 18 1 0 0.871844 -2.332919 -0.111618 19 1 0 0.160325 2.348651 -1.505669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393486 0.000000 3 C 2.436588 1.408648 0.000000 4 C 2.808351 2.426938 1.404871 0.000000 5 C 2.415843 2.785407 2.428581 1.406232 0.000000 6 C 1.399857 2.417888 2.812826 2.434878 1.393679 7 H 4.211174 2.943254 2.136297 3.106878 4.329218 8 H 1.088783 2.155727 3.421910 3.897131 3.403313 9 H 2.150358 1.088847 2.164911 3.413483 3.874239 10 C 3.777991 2.484415 1.490539 2.543052 3.817847 11 C 4.310960 3.838483 2.567396 1.505225 2.478573 12 H 3.401606 3.875258 3.415501 2.164011 1.089867 13 H 2.161800 3.404832 3.901079 3.420073 2.156419 14 H 4.786502 4.416853 3.227238 2.162027 2.847082 15 O 5.127817 4.304699 2.899756 2.469964 3.732072 16 S 5.180671 4.057786 2.777579 3.075876 4.460217 17 O 5.348622 4.364488 3.243453 3.414155 4.611104 18 H 4.012613 2.643533 2.152363 3.394109 4.541814 19 H 4.819888 4.519482 3.348882 2.177873 2.754027 6 7 8 9 10 6 C 0.000000 7 H 4.775887 0.000000 8 H 2.161267 5.009666 0.000000 9 H 3.402472 2.996536 2.475869 0.000000 10 C 4.302052 1.109480 4.639813 2.670997 0.000000 11 C 3.778642 3.535071 5.399503 4.726364 3.051121 12 H 2.150747 5.191119 4.300824 4.964079 4.702523 13 H 1.088257 5.841015 2.491221 4.301240 5.390211 14 H 4.146478 4.385646 5.850053 5.311023 3.706078 15 O 4.898484 2.933562 6.193611 4.958967 2.632561 16 S 5.345826 2.401879 6.148426 4.402821 1.822864 17 O 5.453279 3.569978 6.277160 4.736096 2.661362 18 H 4.792480 1.773734 4.700955 2.428598 1.107997 19 H 4.097241 4.131165 5.886369 5.449521 3.886884 11 12 13 14 15 11 C 0.000000 12 H 2.651630 0.000000 13 H 4.634869 2.476817 0.000000 14 H 1.111925 2.808076 4.903085 0.000000 15 O 1.427055 4.048678 5.852879 2.059850 0.000000 16 S 2.670677 5.049122 6.394119 3.014215 1.687557 17 O 3.065580 5.135330 6.434645 2.890164 2.581233 18 H 4.025553 5.496177 5.857572 4.524774 3.614260 19 H 1.111143 2.610947 4.813671 1.814176 1.985176 16 17 18 19 16 S 0.000000 17 O 1.463949 0.000000 18 H 2.416932 2.883728 0.000000 19 H 3.548450 4.103653 4.936267 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 2.955760 -0.859817 -0.130377 2 6 0 1.717233 -1.443111 0.129665 3 6 0 0.557915 -0.651921 0.249203 4 6 0 0.660657 0.741608 0.103665 5 6 0 1.914830 1.320054 -0.160797 6 6 0 3.056391 0.528848 -0.275575 7 1 0 -0.805085 -1.523487 1.644325 8 1 0 3.843650 -1.483231 -0.222330 9 1 0 1.645061 -2.524046 0.239017 10 6 0 -0.728745 -1.340466 0.552711 11 6 0 -0.513959 1.679932 0.178010 12 1 0 1.996529 2.400314 -0.279854 13 1 0 4.021535 0.988243 -0.479919 14 1 0 -0.741387 2.099474 -0.826299 15 8 0 -1.712364 1.097620 0.689112 16 16 0 -2.200068 -0.387414 0.052979 17 8 0 -2.209622 -0.320713 -1.409419 18 1 0 -0.770194 -2.335951 0.067995 19 1 0 -0.333615 2.511296 0.892817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1446251 0.7382833 0.6169617 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 343.1854465244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000371 -0.000306 0.000088 Ang= -0.06 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) = -0.780073098338E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000081292 -0.000072878 -0.000037704 2 6 -0.000129359 -0.000017740 0.000040314 3 6 0.000126640 -0.000000150 -0.000053002 4 6 -0.000049982 -0.000014132 -0.000024751 5 6 -0.000115980 0.000006110 0.000024846 6 6 0.000057411 0.000077325 0.000001784 7 1 0.000046816 -0.000027041 -0.000015317 8 1 -0.000008914 0.000013313 0.000012289 9 1 0.000018324 0.000013365 0.000007141 10 6 -0.000118043 0.000037590 0.000106969 11 6 -0.000004686 0.000041284 0.000024724 12 1 0.000014166 -0.000013882 -0.000007409 13 1 -0.000011527 -0.000016338 -0.000006486 14 1 -0.000002180 0.000015041 0.000006276 15 8 0.000084112 -0.000043521 -0.000045170 16 16 -0.000013335 0.000099998 -0.000016023 17 8 0.000039033 -0.000060125 -0.000005619 18 1 -0.000012019 -0.000027536 -0.000030416 19 1 -0.000001769 -0.000010684 0.000017554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129359 RMS 0.000049708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087955 RMS 0.000023663 Search for a local minimum. Step number 31 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 26 27 28 29 30 31 DE= -1.13D-06 DEPred=-7.34D-07 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 1.8318D+00 8.5563D-02 Trust test= 1.54D+00 RLast= 2.85D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00043 0.00321 0.01354 0.01547 0.01756 Eigenvalues --- 0.02067 0.02100 0.02115 0.02122 0.02125 Eigenvalues --- 0.02174 0.04192 0.05039 0.06220 0.06995 Eigenvalues --- 0.07335 0.10698 0.11530 0.12060 0.12736 Eigenvalues --- 0.14622 0.16000 0.16003 0.16021 0.16118 Eigenvalues --- 0.17643 0.21045 0.22001 0.22560 0.22932 Eigenvalues --- 0.23435 0.24525 0.24919 0.30222 0.32345 Eigenvalues --- 0.32768 0.33703 0.33968 0.34909 0.34963 Eigenvalues --- 0.35021 0.35104 0.37338 0.38600 0.41780 Eigenvalues --- 0.43748 0.44303 0.45135 0.46537 0.47849 Eigenvalues --- 0.54824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.56842884D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78594 -0.78613 -0.11839 0.12786 -0.00928 Iteration 1 RMS(Cart)= 0.00427600 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63331 -0.00007 -0.00003 -0.00013 -0.00016 2.63314 R2 2.64535 0.00004 0.00012 -0.00001 0.00011 2.64546 R3 2.05750 0.00000 -0.00002 0.00002 -0.00001 2.05749 R4 2.66196 0.00006 0.00017 0.00007 0.00024 2.66220 R5 2.05762 -0.00001 0.00000 -0.00002 -0.00002 2.05760 R6 2.65482 0.00002 -0.00018 0.00002 -0.00017 2.65466 R7 2.81671 -0.00005 -0.00005 -0.00007 -0.00012 2.81659 R8 2.65739 0.00005 0.00012 0.00001 0.00013 2.65752 R9 2.84446 0.00006 0.00022 -0.00005 0.00017 2.84464 R10 2.63367 -0.00005 -0.00002 -0.00011 -0.00013 2.63354 R11 2.05955 -0.00002 -0.00002 -0.00003 -0.00005 2.05950 R12 2.05651 0.00000 -0.00001 0.00000 -0.00001 2.05650 R13 2.09661 0.00002 0.00003 -0.00001 0.00002 2.09663 R14 3.44471 0.00004 0.00034 -0.00011 0.00023 3.44494 R15 2.09381 0.00000 0.00002 0.00011 0.00013 2.09394 R16 2.10123 0.00001 0.00028 -0.00010 0.00018 2.10142 R17 2.69674 0.00009 -0.00032 0.00019 -0.00013 2.69661 R18 2.09976 -0.00002 -0.00020 0.00002 -0.00018 2.09958 R19 3.18902 -0.00001 0.00010 -0.00018 -0.00008 3.18894 R20 2.76646 -0.00001 -0.00009 0.00004 -0.00004 2.76642 A1 2.09265 0.00002 0.00002 0.00002 0.00004 2.09269 A2 2.09542 0.00001 -0.00003 0.00008 0.00005 2.09548 A3 2.09511 -0.00003 0.00001 -0.00010 -0.00009 2.09502 A4 2.10855 0.00000 0.00002 0.00003 0.00005 2.10860 A5 2.08656 0.00002 -0.00003 0.00007 0.00004 2.08660 A6 2.08807 -0.00002 0.00001 -0.00010 -0.00009 2.08798 A7 2.08077 -0.00002 -0.00011 -0.00007 -0.00018 2.08059 A8 2.05811 -0.00001 -0.00034 -0.00023 -0.00056 2.05755 A9 2.14413 0.00003 0.00045 0.00030 0.00074 2.14487 A10 2.08602 0.00000 0.00017 0.00001 0.00019 2.08621 A11 2.16055 -0.00003 -0.00022 -0.00007 -0.00030 2.16025 A12 2.03627 0.00003 0.00004 0.00006 0.00011 2.03638 A13 2.10888 -0.00001 -0.00010 0.00001 -0.00009 2.10879 A14 2.08877 -0.00001 0.00007 -0.00009 -0.00003 2.08874 A15 2.08554 0.00002 0.00003 0.00008 0.00011 2.08565 A16 2.08949 0.00001 -0.00001 0.00000 -0.00001 2.08948 A17 2.09670 -0.00002 0.00001 -0.00009 -0.00008 2.09662 A18 2.09699 0.00001 0.00000 0.00009 0.00009 2.09708 A19 1.91340 0.00001 0.00030 -0.00003 0.00027 1.91367 A20 1.98166 0.00002 0.00102 0.00053 0.00153 1.98320 A21 1.93719 0.00001 -0.00038 -0.00016 -0.00053 1.93666 A22 1.87595 -0.00004 -0.00065 -0.00007 -0.00071 1.87524 A23 1.85422 -0.00002 -0.00038 -0.00011 -0.00050 1.85372 A24 1.89612 0.00001 -0.00001 -0.00020 -0.00020 1.89592 A25 1.92859 0.00001 -0.00029 0.00018 -0.00011 1.92848 A26 2.00275 0.00000 -0.00069 -0.00003 -0.00074 2.00201 A27 1.95146 -0.00001 0.00020 -0.00006 0.00015 1.95160 A28 1.88146 0.00001 0.00072 -0.00003 0.00069 1.88215 A29 1.90915 0.00000 -0.00016 -0.00001 -0.00017 1.90898 A30 1.78360 0.00000 0.00030 -0.00008 0.00022 1.78382 A31 2.05643 0.00000 -0.00036 0.00004 -0.00033 2.05610 A32 1.69459 0.00000 0.00015 0.00069 0.00083 1.69542 A33 1.87858 -0.00001 -0.00002 -0.00031 -0.00033 1.87825 A34 1.91596 0.00005 0.00045 -0.00001 0.00044 1.91639 D1 0.00015 0.00000 -0.00022 0.00005 -0.00017 -0.00002 D2 3.13885 -0.00001 -0.00023 -0.00005 -0.00028 3.13857 D3 -3.13949 0.00000 -0.00031 0.00021 -0.00010 -3.13958 D4 -0.00079 0.00000 -0.00032 0.00011 -0.00021 -0.00099 D5 -0.00161 0.00000 0.00030 -0.00002 0.00027 -0.00134 D6 -3.14029 0.00000 0.00028 -0.00011 0.00017 -3.14012 D7 3.13802 -0.00001 0.00038 -0.00018 0.00020 3.13822 D8 -0.00065 -0.00001 0.00036 -0.00026 0.00010 -0.00055 D9 -0.00052 0.00000 -0.00018 0.00007 -0.00010 -0.00062 D10 -3.12242 0.00000 -0.00014 -0.00003 -0.00016 -3.12258 D11 -3.13922 0.00001 -0.00017 0.00017 0.00001 -3.13921 D12 0.02207 0.00001 -0.00013 0.00008 -0.00005 0.02202 D13 0.00233 0.00000 0.00049 -0.00022 0.00027 0.00260 D14 3.11476 -0.00001 0.00037 -0.00030 0.00007 3.11483 D15 3.12321 -0.00001 0.00044 -0.00013 0.00031 3.12352 D16 -0.04755 -0.00001 0.00032 -0.00020 0.00012 -0.04743 D17 1.43843 0.00001 -0.00459 -0.00232 -0.00691 1.43153 D18 -2.74651 -0.00001 -0.00453 -0.00207 -0.00660 -2.75312 D19 -0.60458 0.00003 -0.00408 -0.00207 -0.00615 -0.61073 D20 -1.68270 0.00001 -0.00454 -0.00241 -0.00696 -1.68966 D21 0.41554 -0.00001 -0.00448 -0.00217 -0.00665 0.40889 D22 2.55747 0.00003 -0.00403 -0.00216 -0.00620 2.55127 D23 -0.00384 0.00000 -0.00042 0.00026 -0.00017 -0.00401 D24 3.13548 0.00000 -0.00038 0.00011 -0.00026 3.13522 D25 -3.11831 0.00001 -0.00030 0.00033 0.00002 -3.11829 D26 0.02101 0.00001 -0.00026 0.00019 -0.00007 0.02094 D27 -1.90876 0.00000 0.00425 0.00185 0.00609 -1.90266 D28 0.22267 0.00001 0.00446 0.00193 0.00639 0.22905 D29 2.24347 0.00001 0.00452 0.00177 0.00629 2.24976 D30 1.20444 -0.00001 0.00413 0.00177 0.00590 1.21034 D31 -2.94733 0.00001 0.00434 0.00186 0.00620 -2.94113 D32 -0.92652 0.00000 0.00440 0.00170 0.00610 -0.92042 D33 0.00348 0.00000 0.00002 -0.00013 -0.00011 0.00337 D34 -3.14104 0.00000 0.00004 -0.00005 0.00000 -3.14104 D35 -3.13585 0.00000 -0.00002 0.00001 -0.00001 -3.13586 D36 0.00282 0.00000 0.00000 0.00009 0.00009 0.00291 D37 -0.80808 0.00001 0.00394 0.00248 0.00642 -0.80167 D38 1.17131 0.00006 0.00447 0.00266 0.00714 1.17845 D39 1.31123 0.00001 0.00450 0.00273 0.00723 1.31846 D40 -2.99257 0.00006 0.00504 0.00291 0.00795 -2.98462 D41 -2.97249 -0.00003 0.00372 0.00246 0.00618 -2.96631 D42 -0.99309 0.00002 0.00426 0.00264 0.00690 -0.98619 D43 -0.83833 -0.00001 -0.00461 -0.00098 -0.00558 -0.84391 D44 1.31845 0.00000 -0.00492 -0.00078 -0.00570 1.31275 D45 -2.95382 0.00000 -0.00468 -0.00084 -0.00552 -2.95934 D46 1.06666 -0.00002 0.00049 -0.00109 -0.00061 1.06605 D47 -0.88224 -0.00002 0.00033 -0.00106 -0.00073 -0.88297 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.017725 0.001800 NO RMS Displacement 0.004276 0.001200 NO Predicted change in Energy=-4.583931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879016 -0.952690 0.253303 2 6 0 -1.646234 -1.528599 -0.046926 3 6 0 -0.536250 -0.726418 -0.377208 4 6 0 -0.683209 0.670428 -0.402505 5 6 0 -1.931011 1.241802 -0.095578 6 6 0 -3.023512 0.439526 0.228377 7 1 0 0.726152 -1.741192 -1.770394 8 1 0 -3.728308 -1.584254 0.508783 9 1 0 -1.539494 -2.611926 -0.023057 10 6 0 0.744521 -1.411728 -0.711110 11 6 0 0.440076 1.624632 -0.708614 12 1 0 -2.046128 2.325468 -0.108656 13 1 0 -3.984294 0.893261 0.463580 14 1 0 0.744556 2.174644 0.208648 15 8 0 1.606514 1.015401 -1.260470 16 16 0 2.215822 -0.357899 -0.492033 17 8 0 2.365846 -0.098881 0.940965 18 1 0 0.873010 -2.329629 -0.103855 19 1 0 0.159213 2.353120 -1.499090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393399 0.000000 3 C 2.436656 1.408774 0.000000 4 C 2.808231 2.426844 1.404783 0.000000 5 C 2.415828 2.785423 2.428696 1.406301 0.000000 6 C 1.399916 2.417892 2.812940 2.434820 1.393611 7 H 4.208839 2.940026 2.136444 3.110197 4.331717 8 H 1.088779 2.155677 3.422001 3.897007 3.403251 9 H 2.150293 1.088835 2.164962 3.413364 3.874244 10 C 3.777675 2.484051 1.490475 2.543428 3.818190 11 C 4.310945 3.838409 2.567193 1.505316 2.478795 12 H 3.401623 3.875249 3.415532 2.164036 1.089842 13 H 2.161802 3.404782 3.901191 3.420076 2.156411 14 H 4.786699 4.415337 3.224880 2.162102 2.849808 15 O 5.126878 4.304067 2.899229 2.469401 3.731262 16 S 5.183307 4.060065 2.779009 3.077312 4.462336 17 O 5.358213 4.372277 3.248622 3.419574 4.618964 18 H 4.012633 2.644141 2.151981 3.392838 4.540674 19 H 4.819760 4.520636 3.350499 2.177987 2.752073 6 7 8 9 10 6 C 0.000000 7 H 4.776044 0.000000 8 H 2.161262 5.006145 0.000000 9 H 3.402483 2.990738 2.475858 0.000000 10 C 4.302075 1.109489 4.639407 2.670321 0.000000 11 C 3.778739 3.540902 5.399484 4.726215 3.051586 12 H 2.150732 5.194673 4.300801 4.964058 4.702904 13 H 1.088254 5.841171 2.491115 4.301186 5.390228 14 H 4.148417 4.387563 5.850291 5.308655 3.702434 15 O 4.897493 2.938344 6.192640 4.958434 2.633589 16 S 5.348411 2.401420 6.151281 4.404880 1.822986 17 O 5.462861 3.568928 6.287434 4.743038 2.661131 18 H 4.791815 1.773465 4.701387 2.430308 1.108066 19 H 4.095817 4.142272 5.886194 5.451234 3.890704 11 12 13 14 15 11 C 0.000000 12 H 2.651854 0.000000 13 H 4.635083 2.476926 0.000000 14 H 1.112021 2.812711 4.906012 0.000000 15 O 1.426985 4.047807 5.851872 2.060370 0.000000 16 S 2.670320 5.050906 6.396876 3.011536 1.687515 17 O 3.065974 5.142440 6.444883 2.886830 2.581575 18 H 4.023599 5.494663 5.856826 4.516928 3.614557 19 H 1.111049 2.607220 4.811643 1.814070 1.985223 16 17 18 19 16 S 0.000000 17 O 1.463926 0.000000 18 H 2.416929 2.880355 0.000000 19 H 3.548722 4.103097 4.938049 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 2.957233 -0.859954 -0.129355 2 6 0 1.718373 -1.443374 0.128339 3 6 0 0.558686 -0.652268 0.246318 4 6 0 0.661811 0.741239 0.101685 5 6 0 1.916397 1.319932 -0.160635 6 6 0 3.058080 0.528815 -0.273975 7 1 0 -0.803131 -1.532131 1.637607 8 1 0 3.845342 -1.483238 -0.220025 9 1 0 1.646004 -2.524356 0.236985 10 6 0 -0.728008 -1.341783 0.547154 11 6 0 -0.513179 1.679351 0.174633 12 1 0 1.998139 2.400218 -0.279199 13 1 0 4.023574 0.988204 -0.476654 14 1 0 -0.742910 2.094538 -0.831068 15 8 0 -1.709530 1.097817 0.691205 16 16 0 -2.201060 -0.386489 0.056430 17 8 0 -2.218534 -0.319163 -1.405843 18 1 0 -0.770111 -2.334291 0.056270 19 1 0 -0.331792 2.513893 0.885315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1469823 0.7374854 0.6162019 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 343.1491737991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000211 -0.000330 0.000129 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079718040E-01 A.U. after 13 cycles NFock= 12 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 0.000055991 -0.000050080 -0.000023202 2 6 -0.000085048 -0.000004979 0.000029368 3 6 0.000069498 -0.000007468 -0.000037106 4 6 -0.000002655 0.000048676 -0.000025778 5 6 -0.000068567 -0.000021487 0.000022013 6 6 0.000038032 0.000058700 -0.000001315 7 1 0.000004645 -0.000010862 -0.000027971 8 1 -0.000011782 0.000008753 0.000014396 9 1 0.000015058 0.000005507 0.000001153 10 6 -0.000021643 0.000013335 0.000066856 11 6 -0.000071148 0.000016907 0.000116702 12 1 0.000011283 -0.000005088 -0.000014341 13 1 -0.000012046 -0.000012247 -0.000006698 14 1 0.000003159 -0.000011697 -0.000036315 15 8 0.000101223 -0.000037152 -0.000014212 16 16 -0.000041693 0.000037898 -0.000059738 17 8 0.000007890 -0.000014972 0.000015688 18 1 0.000004057 -0.000016628 -0.000004122 19 1 0.000003745 0.000002885 -0.000015377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116702 RMS 0.000037852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081921 RMS 0.000016060 Search for a local minimum. Step number 32 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 26 27 28 29 30 31 32 DE= -6.62D-07 DEPred=-4.58D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 2.97D-02 DXMaxT set to 1.09D+00 ITU= 0 1 1 1 1 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00036 0.00321 0.01080 0.01480 0.01678 Eigenvalues --- 0.02065 0.02099 0.02112 0.02116 0.02136 Eigenvalues --- 0.02175 0.04230 0.05484 0.06095 0.07001 Eigenvalues --- 0.07461 0.10837 0.11541 0.12036 0.12752 Eigenvalues --- 0.14727 0.15937 0.16001 0.16021 0.16048 Eigenvalues --- 0.17482 0.21141 0.22001 0.22571 0.22949 Eigenvalues --- 0.23443 0.24319 0.24836 0.30449 0.32761 Eigenvalues --- 0.33411 0.33689 0.34392 0.34920 0.34982 Eigenvalues --- 0.35023 0.35154 0.37025 0.38807 0.41836 Eigenvalues --- 0.43497 0.44058 0.45019 0.46159 0.46678 Eigenvalues --- 0.55549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-5.60147107D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.41213 -2.23361 0.65712 0.31662 -0.15225 Iteration 1 RMS(Cart)= 0.00297644 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63314 -0.00004 -0.00022 0.00003 -0.00020 2.63294 R2 2.64546 0.00003 0.00009 0.00008 0.00017 2.64563 R3 2.05749 0.00001 0.00003 0.00001 0.00004 2.05754 R4 2.66220 0.00004 0.00021 0.00004 0.00025 2.66245 R5 2.05760 0.00000 -0.00004 0.00002 -0.00001 2.05759 R6 2.65466 0.00003 -0.00003 -0.00003 -0.00006 2.65460 R7 2.81659 -0.00001 -0.00013 0.00003 -0.00010 2.81649 R8 2.65752 0.00002 0.00010 0.00005 0.00014 2.65767 R9 2.84464 -0.00001 0.00001 -0.00008 -0.00007 2.84456 R10 2.63354 -0.00004 -0.00019 0.00002 -0.00017 2.63337 R11 2.05950 -0.00001 -0.00005 0.00003 -0.00003 2.05948 R12 2.05650 0.00000 0.00001 0.00001 0.00002 2.05653 R13 2.09663 0.00003 0.00000 0.00020 0.00020 2.09683 R14 3.44494 -0.00001 -0.00014 0.00006 -0.00008 3.44486 R15 2.09394 0.00001 0.00020 -0.00003 0.00016 2.09410 R16 2.10142 -0.00003 -0.00009 -0.00004 -0.00013 2.10129 R17 2.69661 0.00008 0.00020 0.00002 0.00022 2.69683 R18 2.09958 0.00001 -0.00003 0.00005 0.00002 2.09960 R19 3.18894 -0.00003 -0.00013 -0.00015 -0.00028 3.18866 R20 2.76642 0.00001 0.00006 0.00000 0.00006 2.76648 A1 2.09269 0.00001 0.00005 -0.00002 0.00002 2.09271 A2 2.09548 0.00001 0.00016 0.00003 0.00018 2.09566 A3 2.09502 -0.00002 -0.00020 0.00000 -0.00021 2.09481 A4 2.10860 0.00000 0.00003 0.00002 0.00005 2.10865 A5 2.08660 0.00001 0.00015 0.00001 0.00016 2.08675 A6 2.08798 -0.00002 -0.00017 -0.00003 -0.00021 2.08777 A7 2.08059 -0.00001 -0.00013 0.00000 -0.00013 2.08046 A8 2.05755 -0.00001 -0.00035 -0.00005 -0.00039 2.05716 A9 2.14487 0.00002 0.00048 0.00004 0.00052 2.14539 A10 2.08621 0.00000 0.00008 -0.00001 0.00007 2.08628 A11 2.16025 -0.00002 -0.00024 0.00005 -0.00019 2.16006 A12 2.03638 0.00002 0.00015 -0.00004 0.00011 2.03649 A13 2.10879 0.00000 -0.00003 0.00004 0.00000 2.10880 A14 2.08874 -0.00002 -0.00015 -0.00003 -0.00018 2.08856 A15 2.08565 0.00001 0.00018 0.00000 0.00018 2.08583 A16 2.08948 0.00001 0.00001 -0.00003 -0.00002 2.08946 A17 2.09662 -0.00002 -0.00018 0.00000 -0.00018 2.09644 A18 2.09708 0.00001 0.00017 0.00002 0.00020 2.09728 A19 1.91367 0.00000 -0.00002 -0.00009 -0.00011 1.91356 A20 1.98320 0.00000 0.00096 0.00002 0.00098 1.98418 A21 1.93666 0.00001 -0.00025 0.00005 -0.00020 1.93646 A22 1.87524 -0.00001 -0.00025 0.00004 -0.00021 1.87503 A23 1.85372 -0.00001 -0.00031 -0.00002 -0.00033 1.85339 A24 1.89592 0.00000 -0.00022 -0.00001 -0.00023 1.89569 A25 1.92848 0.00001 0.00014 0.00006 0.00020 1.92868 A26 2.00201 0.00000 -0.00025 -0.00008 -0.00033 2.00169 A27 1.95160 0.00000 0.00002 0.00010 0.00012 1.95172 A28 1.88215 -0.00001 0.00020 -0.00004 0.00015 1.88230 A29 1.90898 0.00000 -0.00003 0.00000 -0.00003 1.90896 A30 1.78382 -0.00001 -0.00009 -0.00005 -0.00014 1.78369 A31 2.05610 -0.00001 -0.00039 0.00026 -0.00012 2.05598 A32 1.69542 0.00002 0.00096 0.00004 0.00100 1.69642 A33 1.87825 -0.00002 -0.00041 0.00001 -0.00041 1.87784 A34 1.91639 0.00001 -0.00003 0.00004 0.00001 1.91640 D1 -0.00002 0.00000 0.00010 0.00006 0.00016 0.00015 D2 3.13857 0.00000 -0.00001 0.00016 0.00016 3.13873 D3 -3.13958 0.00000 0.00023 -0.00003 0.00020 -3.13938 D4 -0.00099 0.00000 0.00013 0.00007 0.00019 -0.00080 D5 -0.00134 -0.00001 -0.00024 -0.00018 -0.00041 -0.00175 D6 -3.14012 -0.00001 -0.00039 -0.00015 -0.00054 -3.14066 D7 3.13822 -0.00001 -0.00037 -0.00008 -0.00045 3.13778 D8 -0.00055 -0.00001 -0.00052 -0.00005 -0.00057 -0.00113 D9 -0.00062 0.00001 0.00035 0.00007 0.00042 -0.00020 D10 -3.12258 0.00000 0.00036 0.00020 0.00055 -3.12203 D11 -3.13921 0.00001 0.00046 -0.00003 0.00043 -3.13878 D12 0.02202 0.00001 0.00046 0.00010 0.00056 0.02258 D13 0.00260 -0.00001 -0.00066 -0.00009 -0.00075 0.00184 D14 3.11483 -0.00002 -0.00104 -0.00005 -0.00110 3.11373 D15 3.12352 -0.00001 -0.00068 -0.00022 -0.00090 3.12262 D16 -0.04743 -0.00001 -0.00106 -0.00019 -0.00124 -0.04868 D17 1.43153 0.00000 -0.00410 -0.00015 -0.00425 1.42728 D18 -2.75312 -0.00001 -0.00379 -0.00015 -0.00394 -2.75706 D19 -0.61073 0.00001 -0.00356 -0.00010 -0.00367 -0.61440 D20 -1.68966 0.00000 -0.00409 -0.00002 -0.00411 -1.69376 D21 0.40889 -0.00001 -0.00378 -0.00002 -0.00379 0.40509 D22 2.55127 0.00000 -0.00355 0.00003 -0.00352 2.54775 D23 -0.00401 0.00001 0.00054 -0.00002 0.00052 -0.00349 D24 3.13522 0.00001 0.00043 0.00024 0.00068 3.13590 D25 -3.11829 0.00001 0.00090 -0.00006 0.00084 -3.11745 D26 0.02094 0.00001 0.00079 0.00021 0.00100 0.02194 D27 -1.90266 0.00001 0.00475 0.00011 0.00486 -1.89781 D28 0.22905 0.00001 0.00493 0.00004 0.00498 0.23403 D29 2.24976 0.00000 0.00467 0.00000 0.00467 2.25442 D30 1.21034 0.00000 0.00438 0.00015 0.00452 1.21486 D31 -2.94113 0.00001 0.00456 0.00008 0.00464 -2.93648 D32 -0.92042 -0.00001 0.00430 0.00003 0.00433 -0.91609 D33 0.00337 0.00000 -0.00008 0.00016 0.00007 0.00344 D34 -3.14104 0.00000 0.00007 0.00013 0.00020 -3.14084 D35 -3.13586 0.00000 0.00002 -0.00011 -0.00009 -3.13595 D36 0.00291 0.00000 0.00017 -0.00014 0.00004 0.00295 D37 -0.80167 0.00001 0.00425 0.00028 0.00453 -0.79713 D38 1.17845 0.00002 0.00449 0.00034 0.00483 1.18327 D39 1.31846 0.00000 0.00466 0.00021 0.00487 1.32333 D40 -2.98462 0.00001 0.00490 0.00027 0.00517 -2.97945 D41 -2.96631 -0.00001 0.00407 0.00020 0.00427 -2.96204 D42 -0.98619 0.00000 0.00430 0.00026 0.00456 -0.98163 D43 -0.84391 0.00000 -0.00333 0.00015 -0.00318 -0.84709 D44 1.31275 0.00002 -0.00317 0.00014 -0.00303 1.30972 D45 -2.95934 0.00001 -0.00316 0.00010 -0.00306 -2.96240 D46 1.06605 -0.00002 -0.00106 -0.00027 -0.00132 1.06473 D47 -0.88297 -0.00001 -0.00101 -0.00030 -0.00131 -0.88428 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.012120 0.001800 NO RMS Displacement 0.002976 0.001200 NO Predicted change in Energy=-8.901582D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879524 -0.952729 0.252465 2 6 0 -1.646470 -1.528398 -0.046618 3 6 0 -0.536318 -0.726050 -0.376497 4 6 0 -0.683594 0.670729 -0.401973 5 6 0 -1.931942 1.241909 -0.096563 6 6 0 -3.024462 0.439517 0.226649 7 1 0 0.724442 -1.745202 -1.767904 8 1 0 -3.728913 -1.584251 0.507823 9 1 0 -1.539296 -2.611665 -0.022243 10 6 0 0.744343 -1.411751 -0.709785 11 6 0 0.440070 1.624989 -0.706325 12 1 0 -2.047215 2.325535 -0.110474 13 1 0 -3.985758 0.892882 0.460517 14 1 0 0.746577 2.171477 0.212285 15 8 0 1.604943 1.016253 -1.262317 16 16 0 2.216337 -0.357678 -0.496993 17 8 0 2.372260 -0.099402 0.935542 18 1 0 0.873913 -2.327630 -0.099556 19 1 0 0.158863 2.356528 -1.493874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393294 0.000000 3 C 2.436718 1.408908 0.000000 4 C 2.808205 2.426844 1.404753 0.000000 5 C 2.415816 2.785425 2.428785 1.406377 0.000000 6 C 1.400008 2.417897 2.813041 2.434808 1.393520 7 H 4.206956 2.937866 2.136398 3.112082 4.332735 8 H 1.088802 2.155711 3.422162 3.897003 3.403170 9 H 2.150290 1.088829 2.164949 3.413288 3.874239 10 C 3.777438 2.483825 1.490422 2.543713 3.818437 11 C 4.310872 3.838322 2.567003 1.505278 2.478912 12 H 3.401688 3.875239 3.415517 2.163982 1.089829 13 H 2.161787 3.404710 3.901305 3.420166 2.156460 14 H 4.786532 4.413931 3.223065 2.162163 2.852008 15 O 5.126588 4.304052 2.899189 2.469206 3.730880 16 S 5.184938 4.061368 2.779807 3.078352 4.463995 17 O 5.364326 4.376855 3.251762 3.423491 4.624988 18 H 4.012800 2.644600 2.151860 3.392262 4.540313 19 H 4.820029 4.521773 3.351730 2.178049 2.750695 6 7 8 9 10 6 C 0.000000 7 H 4.775513 0.000000 8 H 2.161238 5.003720 0.000000 9 H 3.402555 2.987072 2.476081 0.000000 10 C 4.302092 1.109594 4.639218 2.669740 0.000000 11 C 3.778726 3.544855 5.399426 4.726002 3.051948 12 H 2.150750 5.196158 4.300794 4.964042 4.703114 13 H 1.088267 5.840491 2.490863 4.301173 5.390251 14 H 4.149774 4.388851 5.850030 5.306474 3.699966 15 O 4.897044 2.942199 6.192418 4.958408 2.634603 16 S 5.350249 2.401288 6.153059 4.405749 1.822942 17 O 5.469696 3.568273 6.293809 4.746481 2.660728 18 H 4.791748 1.773400 4.701865 2.431097 1.108152 19 H 4.094959 4.149597 5.886538 5.452741 3.893265 11 12 13 14 15 11 C 0.000000 12 H 2.651866 0.000000 13 H 4.635241 2.477191 0.000000 14 H 1.111954 2.816590 4.908301 0.000000 15 O 1.427100 4.047125 5.851438 2.060531 0.000000 16 S 2.670189 5.052416 6.398962 3.009967 1.687368 17 O 3.066367 5.148420 6.452494 2.884933 2.581481 18 H 4.022385 5.494093 5.856773 4.511699 3.614965 19 H 1.111063 2.604138 4.810384 1.814009 1.985221 16 17 18 19 16 S 0.000000 17 O 1.463959 0.000000 18 H 2.416768 2.877754 0.000000 19 H 3.548786 4.102777 4.939307 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 2.958055 -0.860351 -0.129003 2 6 0 1.718903 -1.443658 0.126971 3 6 0 0.559104 -0.652384 0.244330 4 6 0 0.662681 0.741120 0.100271 5 6 0 1.917795 1.319803 -0.159939 6 6 0 3.059404 0.528607 -0.272350 7 1 0 -0.801290 -1.536967 1.633948 8 1 0 3.846228 -1.483619 -0.219411 9 1 0 1.646032 -2.524681 0.234793 10 6 0 -0.727557 -1.342333 0.544048 11 6 0 -0.512469 1.679118 0.171287 12 1 0 1.999732 2.400183 -0.277384 13 1 0 4.025391 0.987795 -0.473200 14 1 0 -0.743630 2.090811 -0.835448 15 8 0 -1.707890 1.098637 0.691503 16 16 0 -2.201690 -0.385798 0.059185 17 8 0 -2.224583 -0.319048 -1.403071 18 1 0 -0.770423 -2.333142 0.049619 19 1 0 -0.330707 2.516145 0.878966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486328 0.7369681 0.6156504 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 343.1235878168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000217 0.000110 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082558974E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 0.000010378 -0.000004413 -0.000006290 2 6 -0.000014255 0.000008915 0.000002572 3 6 -0.000002824 0.000008688 -0.000003622 4 6 0.000009968 0.000008241 -0.000007328 5 6 -0.000012805 -0.000018793 0.000000839 6 6 0.000010714 0.000008312 0.000001235 7 1 -0.000002925 0.000009032 0.000005353 8 1 0.000001496 0.000002809 0.000003649 9 1 0.000001352 -0.000001215 0.000001076 10 6 0.000003444 -0.000025369 -0.000001869 11 6 -0.000024365 0.000006033 0.000035940 12 1 0.000000744 0.000001739 -0.000001459 13 1 0.000001580 -0.000002734 -0.000001882 14 1 -0.000001140 -0.000003344 -0.000009823 15 8 0.000016540 -0.000024104 0.000005560 16 16 -0.000004963 0.000018883 -0.000033514 17 8 -0.000003382 0.000000103 0.000014738 18 1 0.000003061 0.000005644 0.000002385 19 1 0.000007382 0.000001574 -0.000007558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035940 RMS 0.000011170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021896 RMS 0.000004988 Search for a local minimum. Step number 33 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 26 27 28 29 30 31 32 33 DE= -2.84D-07 DEPred=-8.90D-08 R= 3.19D+00 Trust test= 3.19D+00 RLast= 2.00D-02 DXMaxT set to 1.09D+00 ITU= 0 0 1 1 1 1 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00033 0.00320 0.00854 0.01477 0.01665 Eigenvalues --- 0.02053 0.02083 0.02103 0.02116 0.02126 Eigenvalues --- 0.02180 0.04307 0.05592 0.06009 0.07007 Eigenvalues --- 0.07416 0.10846 0.11306 0.11987 0.12720 Eigenvalues --- 0.14517 0.15643 0.16000 0.16020 0.16023 Eigenvalues --- 0.17328 0.21174 0.21997 0.22291 0.22634 Eigenvalues --- 0.23604 0.24330 0.24679 0.29895 0.32087 Eigenvalues --- 0.32775 0.33658 0.34018 0.34890 0.34930 Eigenvalues --- 0.35025 0.35061 0.37332 0.38722 0.41708 Eigenvalues --- 0.42641 0.43963 0.45131 0.45384 0.46673 Eigenvalues --- 0.56181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-5.40865427D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15080 -0.11777 -0.11086 0.09366 -0.01583 Iteration 1 RMS(Cart)= 0.00045228 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 -0.00001 -0.00004 -0.00002 -0.00005 2.63289 R2 2.64563 -0.00001 0.00002 -0.00001 0.00001 2.64564 R3 2.05754 0.00000 0.00001 -0.00001 0.00000 2.05754 R4 2.66245 0.00000 0.00003 0.00000 0.00003 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00000 2.05759 R6 2.65460 0.00000 0.00000 -0.00001 -0.00001 2.65459 R7 2.81649 0.00001 -0.00001 0.00002 0.00001 2.81650 R8 2.65767 0.00000 0.00001 0.00000 0.00001 2.65768 R9 2.84456 -0.00001 -0.00003 -0.00001 -0.00004 2.84453 R10 2.63337 -0.00002 -0.00003 -0.00002 -0.00005 2.63332 R11 2.05948 0.00000 0.00000 0.00001 0.00000 2.05948 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09683 -0.00001 0.00004 -0.00007 -0.00004 2.09679 R14 3.44486 0.00000 -0.00003 0.00004 0.00001 3.44487 R15 2.09410 0.00000 0.00003 -0.00001 0.00001 2.09411 R16 2.10129 -0.00001 -0.00004 -0.00001 -0.00004 2.10124 R17 2.69683 0.00001 0.00005 0.00002 0.00007 2.69690 R18 2.09960 0.00000 0.00002 0.00000 0.00002 2.09962 R19 3.18866 -0.00002 -0.00005 -0.00009 -0.00014 3.18853 R20 2.76648 0.00001 0.00001 0.00003 0.00004 2.76653 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09566 0.00000 0.00003 0.00000 0.00003 2.09569 A3 2.09481 0.00000 -0.00003 0.00000 -0.00003 2.09478 A4 2.10865 0.00000 0.00001 0.00001 0.00002 2.10867 A5 2.08675 0.00000 0.00003 -0.00001 0.00002 2.08677 A6 2.08777 0.00000 -0.00003 0.00000 -0.00003 2.08774 A7 2.08046 0.00000 -0.00002 0.00000 -0.00002 2.08044 A8 2.05716 0.00000 -0.00005 -0.00002 -0.00007 2.05709 A9 2.14539 0.00000 0.00007 0.00002 0.00009 2.14547 A10 2.08628 0.00000 0.00000 -0.00001 -0.00001 2.08627 A11 2.16006 0.00000 -0.00002 0.00000 -0.00002 2.16004 A12 2.03649 0.00000 0.00001 0.00001 0.00002 2.03652 A13 2.10880 0.00000 0.00001 0.00001 0.00002 2.10882 A14 2.08856 0.00000 -0.00003 0.00000 -0.00004 2.08852 A15 2.08583 0.00000 0.00003 -0.00001 0.00002 2.08584 A16 2.08946 0.00000 0.00000 0.00000 -0.00001 2.08946 A17 2.09644 0.00000 -0.00003 0.00000 -0.00003 2.09641 A18 2.09728 0.00000 0.00003 0.00000 0.00003 2.09731 A19 1.91356 0.00000 -0.00003 -0.00001 -0.00004 1.91352 A20 1.98418 0.00000 0.00011 0.00000 0.00011 1.98429 A21 1.93646 0.00001 -0.00001 0.00000 -0.00002 1.93645 A22 1.87503 0.00000 0.00000 -0.00001 -0.00002 1.87502 A23 1.85339 0.00000 -0.00003 0.00008 0.00004 1.85344 A24 1.89569 0.00000 -0.00004 -0.00005 -0.00009 1.89560 A25 1.92868 0.00000 0.00005 0.00002 0.00007 1.92875 A26 2.00169 0.00000 -0.00002 -0.00007 -0.00009 2.00160 A27 1.95172 0.00001 0.00000 0.00006 0.00007 1.95179 A28 1.88230 0.00000 -0.00001 0.00006 0.00004 1.88235 A29 1.90896 0.00000 0.00000 0.00000 0.00000 1.90896 A30 1.78369 -0.00001 -0.00003 -0.00006 -0.00009 1.78359 A31 2.05598 0.00000 0.00001 -0.00004 -0.00003 2.05595 A32 1.69642 0.00000 0.00016 0.00001 0.00017 1.69659 A33 1.87784 -0.00001 -0.00006 -0.00008 -0.00014 1.87769 A34 1.91640 0.00000 -0.00002 0.00002 0.00000 1.91640 D1 0.00015 0.00000 0.00003 0.00004 0.00008 0.00022 D2 3.13873 0.00000 0.00002 -0.00001 0.00000 3.13873 D3 -3.13938 0.00000 0.00006 0.00007 0.00013 -3.13925 D4 -0.00080 0.00000 0.00005 0.00002 0.00006 -0.00074 D5 -0.00175 0.00000 -0.00007 0.00000 -0.00007 -0.00182 D6 -3.14066 0.00000 -0.00008 -0.00001 -0.00009 -3.14075 D7 3.13778 0.00000 -0.00010 -0.00003 -0.00013 3.13765 D8 -0.00113 0.00000 -0.00011 -0.00004 -0.00015 -0.00128 D9 -0.00020 0.00000 0.00006 -0.00003 0.00003 -0.00017 D10 -3.12203 0.00000 0.00008 -0.00006 0.00002 -3.12201 D11 -3.13878 0.00000 0.00008 0.00002 0.00010 -3.13868 D12 0.02258 0.00000 0.00009 0.00000 0.00009 0.02267 D13 0.00184 0.00000 -0.00013 -0.00002 -0.00015 0.00170 D14 3.11373 -0.00001 -0.00019 -0.00008 -0.00027 3.11346 D15 3.12262 0.00000 -0.00015 0.00001 -0.00014 3.12248 D16 -0.04868 -0.00001 -0.00020 -0.00005 -0.00026 -0.04893 D17 1.42728 0.00000 -0.00047 -0.00013 -0.00061 1.42667 D18 -2.75706 0.00000 -0.00042 -0.00015 -0.00058 -2.75763 D19 -0.61440 0.00000 -0.00040 -0.00022 -0.00063 -0.61502 D20 -1.69376 0.00000 -0.00046 -0.00016 -0.00062 -1.69438 D21 0.40509 0.00000 -0.00041 -0.00018 -0.00059 0.40450 D22 2.54775 0.00000 -0.00039 -0.00025 -0.00064 2.54711 D23 -0.00349 0.00000 0.00010 0.00006 0.00015 -0.00334 D24 3.13590 0.00000 0.00011 -0.00001 0.00010 3.13600 D25 -3.11745 0.00001 0.00015 0.00012 0.00027 -3.11718 D26 0.02194 0.00000 0.00016 0.00005 0.00021 0.02216 D27 -1.89781 0.00000 0.00056 0.00026 0.00081 -1.89699 D28 0.23403 0.00000 0.00056 0.00029 0.00086 0.23489 D29 2.25442 0.00000 0.00051 0.00021 0.00072 2.25515 D30 1.21486 0.00000 0.00050 0.00019 0.00070 1.21556 D31 -2.93648 0.00000 0.00051 0.00023 0.00074 -2.93574 D32 -0.91609 -0.00001 0.00046 0.00015 0.00060 -0.91549 D33 0.00344 0.00000 0.00000 -0.00005 -0.00005 0.00340 D34 -3.14084 0.00000 0.00002 -0.00004 -0.00002 -3.14086 D35 -3.13595 0.00000 -0.00001 0.00002 0.00001 -3.13594 D36 0.00295 0.00000 0.00001 0.00002 0.00003 0.00298 D37 -0.79713 0.00001 0.00056 0.00014 0.00070 -0.79643 D38 1.18327 0.00000 0.00058 0.00015 0.00074 1.18401 D39 1.32333 0.00000 0.00059 0.00012 0.00071 1.32404 D40 -2.97945 0.00000 0.00061 0.00013 0.00075 -2.97870 D41 -2.96204 0.00000 0.00053 0.00019 0.00071 -2.96132 D42 -0.98163 0.00000 0.00055 0.00019 0.00075 -0.98088 D43 -0.84709 0.00000 -0.00026 -0.00032 -0.00057 -0.84766 D44 1.30972 0.00000 -0.00022 -0.00030 -0.00052 1.30921 D45 -2.96240 0.00000 -0.00023 -0.00031 -0.00054 -2.96294 D46 1.06473 0.00000 -0.00027 0.00012 -0.00015 1.06457 D47 -0.88428 0.00001 -0.00026 0.00019 -0.00007 -0.88435 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001566 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-1.117963D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.112 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9036 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0723 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.024 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.817 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5621 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6207 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2017 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8664 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9216 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5348 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7623 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6824 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8251 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6657 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.509 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7174 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1171 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1654 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6391 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6851 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.9512 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.4314 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1916 -DE/DX = 0.0 ! ! A24 A(16,10,18) 108.6148 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5053 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6882 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.8255 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.8481 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3752 -DE/DX = 0.0 ! ! A30 A(15,11,19) 102.1977 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.799 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.1977 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5922 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8017 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0083 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8358 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8734 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.046 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1004 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9464 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7814 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0645 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0114 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8789 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8387 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2937 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1055 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4037 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9128 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.789 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7768 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -157.9676 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -35.2024 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0455 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 23.21 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 145.9753 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6738 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6167 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2572 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.7363 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 13.4091 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 129.1689 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6066 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -168.248 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -52.4882 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1973 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9569 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6768 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1691 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -45.6724 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 67.7965 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 75.8212 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -170.7099 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -169.7122 -DE/DX = 0.0 ! ! D42 D(18,10,16,17) -56.2433 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -48.5345 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 75.0416 -DE/DX = 0.0 ! ! D45 D(19,11,15,16) -169.733 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 61.0043 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -50.6655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879524 -0.952729 0.252465 2 6 0 -1.646470 -1.528398 -0.046618 3 6 0 -0.536318 -0.726050 -0.376497 4 6 0 -0.683594 0.670729 -0.401973 5 6 0 -1.931942 1.241909 -0.096563 6 6 0 -3.024462 0.439517 0.226649 7 1 0 0.724442 -1.745202 -1.767904 8 1 0 -3.728913 -1.584251 0.507823 9 1 0 -1.539296 -2.611665 -0.022243 10 6 0 0.744343 -1.411751 -0.709785 11 6 0 0.440070 1.624989 -0.706325 12 1 0 -2.047215 2.325535 -0.110474 13 1 0 -3.985758 0.892882 0.460517 14 1 0 0.746577 2.171477 0.212285 15 8 0 1.604943 1.016253 -1.262317 16 16 0 2.216337 -0.357678 -0.496993 17 8 0 2.372260 -0.099402 0.935542 18 1 0 0.873913 -2.327630 -0.099556 19 1 0 0.158863 2.356528 -1.493874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393294 0.000000 3 C 2.436718 1.408908 0.000000 4 C 2.808205 2.426844 1.404753 0.000000 5 C 2.415816 2.785425 2.428785 1.406377 0.000000 6 C 1.400008 2.417897 2.813041 2.434808 1.393520 7 H 4.206956 2.937866 2.136398 3.112082 4.332735 8 H 1.088802 2.155711 3.422162 3.897003 3.403170 9 H 2.150290 1.088829 2.164949 3.413288 3.874239 10 C 3.777438 2.483825 1.490422 2.543713 3.818437 11 C 4.310872 3.838322 2.567003 1.505278 2.478912 12 H 3.401688 3.875239 3.415517 2.163982 1.089829 13 H 2.161787 3.404710 3.901305 3.420166 2.156460 14 H 4.786532 4.413931 3.223065 2.162163 2.852008 15 O 5.126588 4.304052 2.899189 2.469206 3.730880 16 S 5.184938 4.061368 2.779807 3.078352 4.463995 17 O 5.364326 4.376855 3.251762 3.423491 4.624988 18 H 4.012800 2.644600 2.151860 3.392262 4.540313 19 H 4.820029 4.521773 3.351730 2.178049 2.750695 6 7 8 9 10 6 C 0.000000 7 H 4.775513 0.000000 8 H 2.161238 5.003720 0.000000 9 H 3.402555 2.987072 2.476081 0.000000 10 C 4.302092 1.109594 4.639218 2.669740 0.000000 11 C 3.778726 3.544855 5.399426 4.726002 3.051948 12 H 2.150750 5.196158 4.300794 4.964042 4.703114 13 H 1.088267 5.840491 2.490863 4.301173 5.390251 14 H 4.149774 4.388851 5.850030 5.306474 3.699966 15 O 4.897044 2.942199 6.192418 4.958408 2.634603 16 S 5.350249 2.401288 6.153059 4.405749 1.822942 17 O 5.469696 3.568273 6.293809 4.746481 2.660728 18 H 4.791748 1.773400 4.701865 2.431097 1.108152 19 H 4.094959 4.149597 5.886538 5.452741 3.893265 11 12 13 14 15 11 C 0.000000 12 H 2.651866 0.000000 13 H 4.635241 2.477191 0.000000 14 H 1.111954 2.816590 4.908301 0.000000 15 O 1.427100 4.047125 5.851438 2.060531 0.000000 16 S 2.670189 5.052416 6.398962 3.009967 1.687368 17 O 3.066367 5.148420 6.452494 2.884933 2.581481 18 H 4.022385 5.494093 5.856773 4.511699 3.614965 19 H 1.111063 2.604138 4.810384 1.814009 1.985221 16 17 18 19 16 S 0.000000 17 O 1.463959 0.000000 18 H 2.416768 2.877754 0.000000 19 H 3.548786 4.102777 4.939307 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 2.958055 -0.860351 -0.129003 2 6 0 1.718903 -1.443658 0.126971 3 6 0 0.559104 -0.652384 0.244330 4 6 0 0.662681 0.741120 0.100271 5 6 0 1.917795 1.319803 -0.159939 6 6 0 3.059404 0.528607 -0.272350 7 1 0 -0.801290 -1.536967 1.633948 8 1 0 3.846228 -1.483619 -0.219411 9 1 0 1.646032 -2.524681 0.234793 10 6 0 -0.727557 -1.342333 0.544048 11 6 0 -0.512469 1.679118 0.171287 12 1 0 1.999732 2.400183 -0.277384 13 1 0 4.025391 0.987795 -0.473200 14 1 0 -0.743630 2.090811 -0.835448 15 8 0 -1.707890 1.098637 0.691503 16 16 0 -2.201690 -0.385798 0.059185 17 8 0 -2.224583 -0.319048 -1.403071 18 1 0 -0.770423 -2.333142 0.049619 19 1 0 -0.330707 2.516145 0.878966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486328 0.7369681 0.6156504 ********************************************************************** 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 -- -1.16460 -1.10357 -1.06584 -1.00318 -0.98079 Alpha occ. eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47460 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34801 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02675 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18008 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10357 -1.06584 -1.00318 -0.98079 1 1 C 1S 0.02549 0.32911 -0.16881 -0.08301 0.39496 2 1PX -0.01644 -0.10607 0.03766 -0.05665 -0.02486 3 1PY 0.00578 0.07174 -0.02728 -0.10688 0.01216 4 1PZ 0.00192 0.01120 -0.00360 0.01930 0.00332 5 2 C 1S 0.05636 0.33987 -0.14661 0.22389 0.23068 6 1PX -0.02784 0.00075 -0.02546 -0.14494 0.14620 7 1PY 0.02135 0.12817 -0.03653 -0.00814 0.01163 8 1PZ 0.00120 -0.01066 0.00839 0.02599 -0.02454 9 3 C 1S 0.15950 0.36007 -0.04330 0.37757 -0.14112 10 1PX -0.05298 0.10715 -0.06757 -0.08013 0.09556 11 1PY 0.01737 0.05705 0.05004 -0.14386 -0.13098 12 1PZ -0.00121 -0.01814 0.01159 0.03332 -0.00316 13 4 C 1S 0.13475 0.37701 0.08378 -0.08712 -0.40042 14 1PX -0.04685 0.08870 -0.12521 -0.08307 0.03695 15 1PY -0.02768 -0.06022 0.06364 -0.18459 -0.07269 16 1PZ 0.00421 -0.00774 0.01765 0.03350 0.00505 17 5 C 1S 0.04277 0.35049 -0.06858 -0.31488 -0.17519 18 1PX -0.02221 -0.02265 -0.05803 -0.03071 0.18249 19 1PY -0.01752 -0.12441 0.04709 0.02036 -0.03978 20 1PZ 0.00426 0.01582 0.00582 0.00340 -0.02529 21 6 C 1S 0.02332 0.32998 -0.15146 -0.27939 0.21816 22 1PX -0.01519 -0.11703 0.02942 0.05482 0.04727 23 1PY -0.00478 -0.05079 0.03495 -0.03730 -0.14179 24 1PZ 0.00272 0.02395 -0.00791 -0.00546 0.00562 25 7 H 1S 0.07417 0.03836 0.00249 0.19828 -0.03807 26 8 H 1S 0.00508 0.09402 -0.05573 -0.03070 0.16653 27 9 H 1S 0.01986 0.09966 -0.04914 0.11594 0.09273 28 10 C 1S 0.22074 0.08683 -0.01488 0.45341 -0.10457 29 1PX -0.04333 0.08732 0.00316 0.09110 -0.03332 30 1PY 0.07358 0.02220 0.02651 0.01805 -0.02467 31 1PZ -0.04488 0.00091 0.02277 -0.00236 0.01043 32 11 C 1S 0.15974 0.14900 0.36707 -0.17347 -0.25612 33 1PX -0.05352 0.05717 -0.13880 -0.00993 -0.20527 34 1PY -0.07903 -0.04149 -0.08328 -0.02403 -0.00150 35 1PZ 0.00711 0.00312 0.06317 0.00165 0.04562 36 12 H 1S 0.01292 0.10546 -0.00936 -0.13636 -0.09346 37 13 H 1S 0.00438 0.09408 -0.04936 -0.11146 0.08984 38 14 H 1S 0.06367 0.05324 0.13146 -0.08102 -0.11103 39 15 O 1S 0.31758 0.03119 0.63200 -0.07082 0.41985 40 1PX 0.04869 0.05273 0.17332 -0.04229 -0.06526 41 1PY -0.10241 0.02503 0.02512 -0.06979 -0.07057 42 1PZ -0.11083 0.00210 -0.09451 0.03231 -0.02650 43 16 S 1S 0.57491 -0.13884 -0.09903 0.05091 0.06383 44 1PX 0.13590 0.02082 0.06345 0.10841 -0.00651 45 1PY 0.07367 -0.00674 0.12808 -0.07537 0.11859 46 1PZ -0.20564 0.10466 0.20835 0.14429 0.06381 47 1D 0 0.05189 -0.02765 -0.05176 -0.03488 -0.00941 48 1D+1 0.01467 -0.00180 0.00192 0.00675 0.00253 49 1D-1 0.00298 -0.00012 0.01005 0.00016 0.01585 50 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01816 51 1D-2 0.00049 0.00047 0.01508 -0.01483 0.01171 52 17 O 1S 0.47700 -0.21013 -0.35808 -0.24799 -0.06451 53 1PX 0.03141 0.00187 0.00820 0.01975 -0.00555 54 1PY -0.00261 0.00494 0.03219 -0.01375 0.02037 55 1PZ 0.27579 -0.09665 -0.13300 -0.05794 -0.00457 56 18 H 1S 0.08058 0.03207 -0.02506 0.19627 -0.03723 57 19 H 1S 0.04351 0.05952 0.13818 -0.08633 -0.11712 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78518 -0.70602 1 1 C 1S 0.15416 0.27749 0.24151 -0.07834 0.20995 2 1PX -0.10785 0.12864 0.00816 -0.17040 0.08502 3 1PY -0.17453 0.04808 -0.11570 -0.22934 -0.11945 4 1PZ 0.03358 -0.02525 0.00833 0.04837 0.00198 5 2 C 1S 0.35181 -0.09063 -0.01114 0.33028 -0.15380 6 1PX 0.04394 0.14610 0.23187 0.05517 0.21927 7 1PY 0.00384 -0.06533 0.01933 -0.17905 -0.00435 8 1PZ -0.00776 -0.01801 -0.04313 0.00651 -0.02359 9 3 C 1S 0.09528 -0.20257 -0.15168 -0.24694 -0.13560 10 1PX 0.15675 -0.17948 0.01734 0.10859 -0.12449 11 1PY -0.02405 -0.10232 0.20915 -0.26031 0.11077 12 1PZ -0.02597 0.03985 -0.03576 0.00275 0.04649 13 4 C 1S 0.03936 -0.16133 0.23350 -0.15103 0.17304 14 1PX -0.12420 -0.18608 -0.04461 0.16047 0.14675 15 1PY -0.01203 0.16723 0.06166 0.30384 0.07638 16 1PZ 0.02031 0.01277 -0.01566 -0.05693 0.00946 17 5 C 1S -0.30933 -0.14317 -0.11097 0.32577 0.10963 18 1PX -0.13417 0.09441 -0.22512 -0.03822 -0.24273 19 1PY 0.01748 0.04457 -0.01648 0.17713 0.00786 20 1PZ 0.01981 -0.02020 0.03311 -0.01076 0.05332 21 6 C 1S -0.30402 0.20397 -0.19996 -0.18954 -0.19940 22 1PX 0.04542 0.12797 0.01360 -0.14635 -0.07446 23 1PY -0.14221 -0.12142 -0.18577 0.18247 -0.14806 24 1PZ 0.00551 -0.00977 0.01325 0.00668 0.03112 25 7 H 1S -0.13194 0.16036 -0.07206 0.05884 0.19166 26 8 H 1S 0.07438 0.17060 0.15001 -0.04170 0.18230 27 9 H 1S 0.15437 -0.00734 -0.02918 0.25348 -0.07624 28 10 C 1S -0.26760 0.31434 -0.13773 0.06771 0.23354 29 1PX 0.10368 -0.08409 -0.19904 -0.10282 -0.03268 30 1PY -0.01933 -0.06455 0.11162 -0.13229 -0.14135 31 1PZ -0.02037 0.02011 -0.01187 0.01814 0.11095 32 11 C 1S 0.26720 0.36157 0.00283 0.05394 -0.19460 33 1PX -0.02466 0.00772 0.20670 0.02029 0.03690 34 1PY 0.02920 0.09684 -0.06647 0.12562 -0.10100 35 1PZ 0.01280 -0.00904 -0.09353 -0.02364 0.12215 36 12 H 1S -0.13636 -0.03098 -0.07227 0.25043 0.03925 37 13 H 1S -0.14870 0.12892 -0.12962 -0.11676 -0.17519 38 14 H 1S 0.11731 0.17856 0.01145 0.06193 -0.18252 39 15 O 1S -0.05568 -0.26170 -0.17255 0.02041 0.22704 40 1PX 0.13413 0.17679 -0.12974 -0.05773 -0.00510 41 1PY 0.18882 0.14537 -0.27958 -0.01300 0.07397 42 1PZ -0.02174 -0.01926 -0.03767 -0.00465 0.16482 43 16 S 1S -0.23117 0.01716 0.36662 0.12658 -0.27004 44 1PX -0.10932 0.07921 0.05863 -0.00424 0.01583 45 1PY 0.01000 -0.18424 0.05602 -0.02316 -0.07825 46 1PZ -0.17821 0.00188 0.13375 0.03990 0.01469 47 1D 0 0.03622 -0.00858 -0.02631 -0.00559 0.00676 48 1D+1 -0.01160 0.00265 0.00682 0.00200 0.00784 49 1D-1 -0.01083 -0.02525 0.01420 0.00082 0.00017 50 1D+2 0.00790 0.02106 -0.01239 -0.00873 0.00270 51 1D-2 0.01017 -0.02356 0.00515 -0.00659 -0.01473 52 17 O 1S 0.29067 -0.06042 -0.34084 -0.09740 0.30253 53 1PX -0.02054 0.02326 0.01830 -0.00441 -0.00849 54 1PY 0.00570 -0.03953 0.01441 -0.01009 -0.03450 55 1PZ 0.00460 -0.00239 0.09486 0.03717 -0.17973 56 18 H 1S -0.10371 0.16860 -0.11292 0.10002 0.15516 57 19 H 1S 0.12793 0.19479 -0.03868 0.07552 -0.08695 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 1 1 C 1S -0.03270 -0.00288 -0.07406 0.14149 0.09305 2 1PX -0.24328 0.02481 0.11884 0.30342 -0.07656 3 1PY 0.12540 -0.26031 0.12051 -0.07633 -0.06920 4 1PZ 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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 1D-2 0.03922 52 17 O 1S 0.00000 1.88524 53 1PX 0.00000 0.00000 1.77377 54 1PY 0.00000 0.00000 0.00000 1.70564 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32689 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 0.80713 57 19 H 1S 0.00000 0.84478 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98390 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07183 8 1PZ 1.03692 9 3 C 1S 1.07824 10 1PX 0.91970 11 1PY 0.93784 12 1PZ 0.96117 13 4 C 1S 1.10260 14 1PX 0.97858 15 1PY 0.98098 16 1PZ 1.03069 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06469 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04547 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.80515 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11264 30 1PY 1.16921 31 1PZ 1.19145 32 11 C 1S 1.09745 33 1PX 0.82937 34 1PY 0.99119 35 1PZ 1.10142 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85291 39 15 O 1S 1.86812 40 1PX 1.47862 41 1PY 1.52048 42 1PZ 1.70505 43 16 S 1S 1.83091 44 1PX 1.04370 45 1PY 0.76787 46 1PZ 0.78718 47 1D 0 0.08239 48 1D+1 0.10893 49 1D-1 0.10138 50 1D+2 0.02249 51 1D-2 0.03922 52 17 O 1S 1.88524 53 1PX 1.77377 54 1PY 1.70564 55 1PZ 1.32689 56 18 H 1S 0.80713 57 19 H 1S 0.84478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119046 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201218 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896952 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092846 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158009 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805148 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847932 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606984 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019426 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852359 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850820 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852910 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572275 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784072 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691538 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807132 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844785 Mulliken charges: 1 1 C -0.119046 2 C -0.201218 3 C 0.103048 4 C -0.092846 5 C -0.142147 6 C -0.158009 7 H 0.194852 8 H 0.145598 9 H 0.152068 10 C -0.606984 11 C -0.019426 12 H 0.147641 13 H 0.149180 14 H 0.147090 15 O -0.572275 16 S 1.215928 17 O -0.691538 18 H 0.192868 19 H 0.155215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026552 2 C -0.049150 3 C 0.103048 4 C -0.092846 5 C 0.005494 6 C -0.008829 10 C -0.219264 11 C 0.282879 15 O -0.572275 16 S 1.215928 17 O -0.691538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4412 Y= -0.9239 Z= 2.6671 Tot= 3.1692 N-N= 3.431235878168D+02 E-N=-6.145779400250D+02 KE=-3.440785198965D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164602 -0.938715 2 O -1.103572 -1.088989 3 O -1.065835 -0.917350 4 O -1.003185 -0.996261 5 O -0.980789 -0.942772 6 O -0.920408 -0.884446 7 O -0.861071 -0.837737 8 O -0.810161 -0.726941 9 O -0.785179 -0.775395 10 O -0.706021 -0.673627 11 O -0.649436 -0.581841 12 O -0.616396 -0.549612 13 O -0.590189 -0.545547 14 O -0.587723 -0.554550 15 O -0.572369 -0.572017 16 O -0.545477 -0.494886 17 O -0.535328 -0.463296 18 O -0.526536 -0.505374 19 O -0.515147 -0.451792 20 O -0.487805 -0.437009 21 O -0.474602 -0.430456 22 O -0.468033 -0.415030 23 O -0.450895 -0.407667 24 O -0.445700 -0.378324 25 O -0.409664 -0.292081 26 O -0.396665 -0.290060 27 O -0.359017 -0.392916 28 O -0.348012 -0.387010 29 O -0.328883 -0.272226 30 V 0.004052 -0.286029 31 V 0.005495 -0.279933 32 V 0.010269 -0.112239 33 V 0.026755 -0.144412 34 V 0.049468 -0.127068 35 V 0.090081 -0.244028 36 V 0.111632 -0.130440 37 V 0.123301 -0.211538 38 V 0.137217 -0.203367 39 V 0.161663 -0.226169 40 V 0.170551 -0.208489 41 V 0.174436 -0.172449 42 V 0.178258 -0.223163 43 V 0.180080 -0.226193 44 V 0.185545 -0.201728 45 V 0.192965 -0.249427 46 V 0.200422 -0.249349 47 V 0.202215 -0.237070 48 V 0.206770 -0.196526 49 V 0.209263 -0.238100 50 V 0.210870 -0.180520 51 V 0.216955 -0.144550 52 V 0.220323 -0.229994 53 V 0.222543 -0.228567 54 V 0.226304 -0.190818 55 V 0.228759 -0.122975 56 V 0.233996 -0.106284 57 V 0.266778 -0.032230 Total kinetic energy from orbitals=-3.440785198965D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C8H8O2S1|YG5515|18-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-2.8795242567,-0.9527290372,0.25 24648019|C,-1.6464704094,-1.52839813,-0.0466176517|C,-0.5363176065,-0. 7260504208,-0.376497247|C,-0.6835937905,0.6707291097,-0.4019732737|C,- 1.9319424229,1.2419091181,-0.0965627804|C,-3.0244622249,0.439517438,0. 2266489038|H,0.7244424007,-1.7452017081,-1.7679035697|H,-3.7289129545, -1.5842508618,0.507823331|H,-1.539295548,-2.6116650524,-0.0222431445|C ,0.7443430439,-1.4117514952,-0.7097854063|C,0.4400704273,1.6249886593, -0.7063252429|H,-2.0472149384,2.3255353109,-0.110473607|H,-3.985758446 1,0.8928822695,0.460517418|H,0.7465769324,2.1714774993,0.2122850587|O, 1.6049432977,1.0162532141,-1.2623170386|S,2.2163374106,-0.3576778259,- 0.496993466|O,2.37225982,-0.0994023734,0.9355415433|H,0.8739134435,-2. 3276295539,-0.0995564281|H,0.1588630917,2.3565280398,-1.4938737108||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=5.164e-009|RMSF=1. 117e-005|Dipole=-0.6465572,-0.5140206,-0.9340515|PG=C01 [X(C8H8O2S1)]| |@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 22:59:00 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8795242567,-0.9527290372,0.2524648019 C,0,-1.6464704094,-1.52839813,-0.0466176517 C,0,-0.5363176065,-0.7260504208,-0.376497247 C,0,-0.6835937905,0.6707291097,-0.4019732737 C,0,-1.9319424229,1.2419091181,-0.0965627804 C,0,-3.0244622249,0.439517438,0.2266489038 H,0,0.7244424007,-1.7452017081,-1.7679035697 H,0,-3.7289129545,-1.5842508618,0.507823331 H,0,-1.539295548,-2.6116650524,-0.0222431445 C,0,0.7443430439,-1.4117514952,-0.7097854063 C,0,0.4400704273,1.6249886593,-0.7063252429 H,0,-2.0472149384,2.3255353109,-0.110473607 H,0,-3.9857584461,0.8928822695,0.460517418 H,0,0.7465769324,2.1714774993,0.2122850587 O,0,1.6049432977,1.0162532141,-1.2623170386 S,0,2.2163374106,-0.3576778259,-0.496993466 O,0,2.37225982,-0.0994023734,0.9355415433 H,0,0.8739134435,-2.3276295539,-0.0995564281 H,0,0.1588630917,2.3565280398,-1.4938737108 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.112 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6874 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9036 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0723 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.024 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.817 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5621 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6207 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2017 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8664 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9216 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5348 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7623 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6824 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8251 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6657 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.509 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7174 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1171 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1654 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6391 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6851 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.9512 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.4314 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.1916 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 108.6148 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5053 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.6882 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 111.8255 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 107.8481 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 109.3752 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 102.1977 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.799 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.1977 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 107.5922 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.8017 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0083 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8358 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8734 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.046 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1004 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9464 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7814 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0645 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0114 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.8789 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8387 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2937 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1055 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4037 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9128 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.789 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7768 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -157.9676 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -35.2024 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.0455 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 23.21 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 145.9753 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6738 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.6167 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2572 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.7363 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 13.4091 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 129.1689 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6066 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -168.248 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -52.4882 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1973 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9569 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6768 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1691 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -45.6724 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 67.7965 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 75.8212 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -170.7099 calculate D2E/DX2 analytically ! ! D41 D(18,10,16,15) -169.7122 calculate D2E/DX2 analytically ! ! D42 D(18,10,16,17) -56.2433 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -48.5345 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 75.0416 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,16) -169.733 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 61.0043 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -50.6655 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 -2.879524 -0.952729 0.252465 2 6 0 -1.646470 -1.528398 -0.046618 3 6 0 -0.536318 -0.726050 -0.376497 4 6 0 -0.683594 0.670729 -0.401973 5 6 0 -1.931942 1.241909 -0.096563 6 6 0 -3.024462 0.439517 0.226649 7 1 0 0.724442 -1.745202 -1.767904 8 1 0 -3.728913 -1.584251 0.507823 9 1 0 -1.539296 -2.611665 -0.022243 10 6 0 0.744343 -1.411751 -0.709785 11 6 0 0.440070 1.624989 -0.706325 12 1 0 -2.047215 2.325535 -0.110474 13 1 0 -3.985758 0.892882 0.460517 14 1 0 0.746577 2.171477 0.212285 15 8 0 1.604943 1.016253 -1.262317 16 16 0 2.216337 -0.357678 -0.496993 17 8 0 2.372260 -0.099402 0.935542 18 1 0 0.873913 -2.327630 -0.099556 19 1 0 0.158863 2.356528 -1.493874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393294 0.000000 3 C 2.436718 1.408908 0.000000 4 C 2.808205 2.426844 1.404753 0.000000 5 C 2.415816 2.785425 2.428785 1.406377 0.000000 6 C 1.400008 2.417897 2.813041 2.434808 1.393520 7 H 4.206956 2.937866 2.136398 3.112082 4.332735 8 H 1.088802 2.155711 3.422162 3.897003 3.403170 9 H 2.150290 1.088829 2.164949 3.413288 3.874239 10 C 3.777438 2.483825 1.490422 2.543713 3.818437 11 C 4.310872 3.838322 2.567003 1.505278 2.478912 12 H 3.401688 3.875239 3.415517 2.163982 1.089829 13 H 2.161787 3.404710 3.901305 3.420166 2.156460 14 H 4.786532 4.413931 3.223065 2.162163 2.852008 15 O 5.126588 4.304052 2.899189 2.469206 3.730880 16 S 5.184938 4.061368 2.779807 3.078352 4.463995 17 O 5.364326 4.376855 3.251762 3.423491 4.624988 18 H 4.012800 2.644600 2.151860 3.392262 4.540313 19 H 4.820029 4.521773 3.351730 2.178049 2.750695 6 7 8 9 10 6 C 0.000000 7 H 4.775513 0.000000 8 H 2.161238 5.003720 0.000000 9 H 3.402555 2.987072 2.476081 0.000000 10 C 4.302092 1.109594 4.639218 2.669740 0.000000 11 C 3.778726 3.544855 5.399426 4.726002 3.051948 12 H 2.150750 5.196158 4.300794 4.964042 4.703114 13 H 1.088267 5.840491 2.490863 4.301173 5.390251 14 H 4.149774 4.388851 5.850030 5.306474 3.699966 15 O 4.897044 2.942199 6.192418 4.958408 2.634603 16 S 5.350249 2.401288 6.153059 4.405749 1.822942 17 O 5.469696 3.568273 6.293809 4.746481 2.660728 18 H 4.791748 1.773400 4.701865 2.431097 1.108152 19 H 4.094959 4.149597 5.886538 5.452741 3.893265 11 12 13 14 15 11 C 0.000000 12 H 2.651866 0.000000 13 H 4.635241 2.477191 0.000000 14 H 1.111954 2.816590 4.908301 0.000000 15 O 1.427100 4.047125 5.851438 2.060531 0.000000 16 S 2.670189 5.052416 6.398962 3.009967 1.687368 17 O 3.066367 5.148420 6.452494 2.884933 2.581481 18 H 4.022385 5.494093 5.856773 4.511699 3.614965 19 H 1.111063 2.604138 4.810384 1.814009 1.985221 16 17 18 19 16 S 0.000000 17 O 1.463959 0.000000 18 H 2.416768 2.877754 0.000000 19 H 3.548786 4.102777 4.939307 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 2.958055 -0.860351 -0.129003 2 6 0 1.718903 -1.443658 0.126971 3 6 0 0.559104 -0.652384 0.244330 4 6 0 0.662681 0.741120 0.100271 5 6 0 1.917795 1.319803 -0.159939 6 6 0 3.059404 0.528607 -0.272350 7 1 0 -0.801290 -1.536967 1.633948 8 1 0 3.846228 -1.483619 -0.219411 9 1 0 1.646032 -2.524681 0.234793 10 6 0 -0.727557 -1.342333 0.544048 11 6 0 -0.512469 1.679118 0.171287 12 1 0 1.999732 2.400183 -0.277384 13 1 0 4.025391 0.987795 -0.473200 14 1 0 -0.743630 2.090811 -0.835448 15 8 0 -1.707890 1.098637 0.691503 16 16 0 -2.201690 -0.385798 0.059185 17 8 0 -2.224583 -0.319048 -1.403071 18 1 0 -0.770423 -2.333142 0.049619 19 1 0 -0.330707 2.516145 0.878966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486328 0.7369681 0.6156504 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.589913473341 -1.625827687458 -0.243779559018 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 3.248255551146 -2.728117537977 0.239941078030 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 1.056552953222 -1.232826155970 0.461716691459 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 1.252285440022 1.400513302240 0.189485298772 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 3.624108206116 2.494066376617 -0.302241301113 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 5.781435739374 0.998922122689 -0.514666051740 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.514218840135 -2.904446602203 3.087713625319 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.268317981796 -2.803633828700 -0.414627267310 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 3.110550086389 -4.770956118657 0.443695336764 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.374884024956 -2.536642543575 1.028102516006 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.968426787038 3.173073688702 0.323684709746 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.778945268591 4.535688086792 -0.524179105404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.606885676761 1.866662247415 -0.894217733572 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.405256779984 3.951059792432 -1.578768656758 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 O15 Shell 15 SP 6 bf 39 - 42 -3.227444606105 2.076122656805 1.306751075212 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 S16 Shell 16 SPD 6 bf 43 - 51 -4.160590731894 -0.729052156659 0.111844330636 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 O17 Shell 17 SP 6 bf 52 - 55 -4.203852991843 -0.602914210020 -2.651420577082 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.455887931326 -4.409000213367 0.093766067347 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 -0.624946275567 4.754824176930 1.661004165546 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 343.1235878168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\exoproduct PM6.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) = -0.780082558950E-01 A.U. after 2 cycles NFock= 1 Conv=0.86D-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=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-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=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16460 -1.10357 -1.06584 -1.00318 -0.98079 Alpha occ. eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47460 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34801 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02675 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18008 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10357 -1.06584 -1.00318 -0.98079 1 1 C 1S 0.02549 0.32911 -0.16881 -0.08301 0.39496 2 1PX -0.01644 -0.10607 0.03766 -0.05665 -0.02486 3 1PY 0.00578 0.07174 -0.02728 -0.10688 0.01216 4 1PZ 0.00192 0.01120 -0.00360 0.01930 0.00332 5 2 C 1S 0.05636 0.33987 -0.14661 0.22390 0.23068 6 1PX -0.02784 0.00075 -0.02546 -0.14494 0.14620 7 1PY 0.02135 0.12817 -0.03653 -0.00814 0.01163 8 1PZ 0.00120 -0.01066 0.00839 0.02599 -0.02454 9 3 C 1S 0.15950 0.36007 -0.04330 0.37757 -0.14112 10 1PX -0.05298 0.10715 -0.06757 -0.08013 0.09556 11 1PY 0.01737 0.05705 0.05004 -0.14386 -0.13098 12 1PZ -0.00121 -0.01814 0.01159 0.03332 -0.00316 13 4 C 1S 0.13475 0.37701 0.08378 -0.08712 -0.40042 14 1PX -0.04685 0.08870 -0.12521 -0.08307 0.03695 15 1PY -0.02768 -0.06022 0.06364 -0.18459 -0.07269 16 1PZ 0.00421 -0.00774 0.01765 0.03350 0.00505 17 5 C 1S 0.04277 0.35049 -0.06858 -0.31488 -0.17519 18 1PX -0.02221 -0.02265 -0.05803 -0.03071 0.18249 19 1PY -0.01752 -0.12441 0.04709 0.02036 -0.03978 20 1PZ 0.00426 0.01582 0.00582 0.00340 -0.02529 21 6 C 1S 0.02332 0.32998 -0.15146 -0.27939 0.21816 22 1PX -0.01519 -0.11703 0.02942 0.05482 0.04727 23 1PY -0.00478 -0.05079 0.03495 -0.03730 -0.14179 24 1PZ 0.00272 0.02395 -0.00791 -0.00546 0.00562 25 7 H 1S 0.07417 0.03836 0.00249 0.19828 -0.03807 26 8 H 1S 0.00508 0.09402 -0.05573 -0.03070 0.16653 27 9 H 1S 0.01986 0.09966 -0.04914 0.11594 0.09273 28 10 C 1S 0.22074 0.08683 -0.01488 0.45341 -0.10457 29 1PX -0.04333 0.08732 0.00316 0.09110 -0.03332 30 1PY 0.07358 0.02220 0.02651 0.01805 -0.02467 31 1PZ -0.04488 0.00091 0.02277 -0.00236 0.01043 32 11 C 1S 0.15974 0.14900 0.36707 -0.17347 -0.25612 33 1PX -0.05352 0.05717 -0.13880 -0.00993 -0.20527 34 1PY -0.07903 -0.04149 -0.08328 -0.02403 -0.00150 35 1PZ 0.00711 0.00312 0.06317 0.00165 0.04562 36 12 H 1S 0.01292 0.10546 -0.00936 -0.13636 -0.09346 37 13 H 1S 0.00438 0.09408 -0.04936 -0.11146 0.08984 38 14 H 1S 0.06367 0.05324 0.13146 -0.08102 -0.11103 39 15 O 1S 0.31758 0.03119 0.63200 -0.07082 0.41985 40 1PX 0.04869 0.05273 0.17332 -0.04229 -0.06526 41 1PY -0.10241 0.02503 0.02512 -0.06979 -0.07057 42 1PZ -0.11083 0.00210 -0.09451 0.03231 -0.02650 43 16 S 1S 0.57491 -0.13884 -0.09903 0.05091 0.06383 44 1PX 0.13590 0.02082 0.06345 0.10841 -0.00651 45 1PY 0.07367 -0.00674 0.12808 -0.07537 0.11859 46 1PZ -0.20564 0.10466 0.20835 0.14429 0.06381 47 1D 0 0.05189 -0.02765 -0.05176 -0.03488 -0.00941 48 1D+1 0.01467 -0.00180 0.00192 0.00675 0.00253 49 1D-1 0.00298 -0.00012 0.01005 0.00016 0.01585 50 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01816 51 1D-2 0.00049 0.00047 0.01508 -0.01483 0.01171 52 17 O 1S 0.47700 -0.21013 -0.35808 -0.24799 -0.06451 53 1PX 0.03141 0.00187 0.00820 0.01975 -0.00555 54 1PY -0.00261 0.00494 0.03219 -0.01375 0.02037 55 1PZ 0.27579 -0.09665 -0.13300 -0.05794 -0.00457 56 18 H 1S 0.08058 0.03207 -0.02506 0.19627 -0.03723 57 19 H 1S 0.04351 0.05952 0.13818 -0.08633 -0.11712 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78518 -0.70602 1 1 C 1S 0.15416 0.27749 0.24151 -0.07834 0.20995 2 1PX -0.10785 0.12865 0.00816 -0.17040 0.08502 3 1PY -0.17453 0.04808 -0.11570 -0.22934 -0.11945 4 1PZ 0.03358 -0.02525 0.00833 0.04837 0.00198 5 2 C 1S 0.35181 -0.09063 -0.01114 0.33028 -0.15380 6 1PX 0.04394 0.14610 0.23187 0.05517 0.21927 7 1PY 0.00384 -0.06533 0.01933 -0.17905 -0.00435 8 1PZ -0.00776 -0.01801 -0.04313 0.00651 -0.02359 9 3 C 1S 0.09528 -0.20257 -0.15168 -0.24694 -0.13560 10 1PX 0.15675 -0.17948 0.01734 0.10859 -0.12449 11 1PY -0.02405 -0.10232 0.20915 -0.26031 0.11077 12 1PZ -0.02597 0.03985 -0.03576 0.00275 0.04649 13 4 C 1S 0.03936 -0.16133 0.23350 -0.15103 0.17304 14 1PX -0.12420 -0.18608 -0.04461 0.16047 0.14675 15 1PY -0.01203 0.16723 0.06166 0.30384 0.07638 16 1PZ 0.02031 0.01277 -0.01566 -0.05693 0.00946 17 5 C 1S -0.30933 -0.14317 -0.11097 0.32577 0.10963 18 1PX -0.13417 0.09441 -0.22512 -0.03822 -0.24273 19 1PY 0.01748 0.04457 -0.01648 0.17713 0.00786 20 1PZ 0.01981 -0.02020 0.03311 -0.01076 0.05332 21 6 C 1S -0.30402 0.20397 -0.19996 -0.18954 -0.19940 22 1PX 0.04542 0.12797 0.01360 -0.14635 -0.07446 23 1PY -0.14221 -0.12142 -0.18577 0.18247 -0.14806 24 1PZ 0.00551 -0.00977 0.01325 0.00668 0.03112 25 7 H 1S -0.13194 0.16036 -0.07206 0.05884 0.19166 26 8 H 1S 0.07438 0.17060 0.15001 -0.04170 0.18230 27 9 H 1S 0.15437 -0.00734 -0.02918 0.25348 -0.07624 28 10 C 1S -0.26760 0.31434 -0.13773 0.06771 0.23354 29 1PX 0.10368 -0.08409 -0.19904 -0.10282 -0.03268 30 1PY -0.01933 -0.06455 0.11162 -0.13229 -0.14135 31 1PZ -0.02037 0.02011 -0.01187 0.01814 0.11095 32 11 C 1S 0.26720 0.36157 0.00283 0.05394 -0.19460 33 1PX -0.02466 0.00772 0.20670 0.02029 0.03690 34 1PY 0.02920 0.09684 -0.06647 0.12562 -0.10100 35 1PZ 0.01280 -0.00904 -0.09353 -0.02364 0.12215 36 12 H 1S -0.13636 -0.03098 -0.07227 0.25043 0.03925 37 13 H 1S -0.14870 0.12892 -0.12962 -0.11676 -0.17519 38 14 H 1S 0.11731 0.17856 0.01145 0.06193 -0.18252 39 15 O 1S -0.05568 -0.26170 -0.17255 0.02041 0.22704 40 1PX 0.13413 0.17679 -0.12974 -0.05773 -0.00510 41 1PY 0.18882 0.14537 -0.27958 -0.01300 0.07397 42 1PZ -0.02174 -0.01926 -0.03767 -0.00465 0.16482 43 16 S 1S -0.23117 0.01716 0.36662 0.12658 -0.27004 44 1PX -0.10932 0.07921 0.05863 -0.00424 0.01583 45 1PY 0.01000 -0.18424 0.05602 -0.02316 -0.07825 46 1PZ -0.17821 0.00188 0.13375 0.03990 0.01469 47 1D 0 0.03622 -0.00858 -0.02631 -0.00559 0.00676 48 1D+1 -0.01160 0.00265 0.00682 0.00200 0.00784 49 1D-1 -0.01083 -0.02525 0.01420 0.00082 0.00017 50 1D+2 0.00790 0.02106 -0.01239 -0.00873 0.00270 51 1D-2 0.01017 -0.02356 0.00515 -0.00659 -0.01473 52 17 O 1S 0.29067 -0.06042 -0.34084 -0.09740 0.30253 53 1PX -0.02054 0.02326 0.01830 -0.00441 -0.00849 54 1PY 0.00570 -0.03953 0.01441 -0.01009 -0.03450 55 1PZ 0.00460 -0.00239 0.09486 0.03717 -0.17973 56 18 H 1S -0.10371 0.16860 -0.11292 0.10002 0.15516 57 19 H 1S 0.12793 0.19479 -0.03868 0.07552 -0.08695 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 1 1 C 1S -0.03270 -0.00288 -0.07406 0.14149 0.09305 2 1PX -0.24328 0.02481 0.11884 0.30342 -0.07656 3 1PY 0.12540 -0.26031 0.12051 -0.07633 -0.06920 4 1PZ 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0.00000 41 42 43 44 45 41 1PY 1.52048 42 1PZ 0.00000 1.70505 43 16 S 1S 0.00000 0.00000 1.83091 44 1PX 0.00000 0.00000 0.00000 1.04370 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76787 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.78718 47 1D 0 0.00000 0.08239 48 1D+1 0.00000 0.00000 0.10893 49 1D-1 0.00000 0.00000 0.00000 0.10138 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02249 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.03922 52 17 O 1S 0.00000 1.88524 53 1PX 0.00000 0.00000 1.77377 54 1PY 0.00000 0.00000 0.00000 1.70564 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32689 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 0.80713 57 19 H 1S 0.00000 0.84478 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98390 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07183 8 1PZ 1.03692 9 3 C 1S 1.07824 10 1PX 0.91970 11 1PY 0.93784 12 1PZ 0.96117 13 4 C 1S 1.10260 14 1PX 0.97858 15 1PY 0.98098 16 1PZ 1.03069 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06469 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04547 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.80515 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11264 30 1PY 1.16921 31 1PZ 1.19145 32 11 C 1S 1.09745 33 1PX 0.82937 34 1PY 0.99119 35 1PZ 1.10142 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85291 39 15 O 1S 1.86812 40 1PX 1.47862 41 1PY 1.52048 42 1PZ 1.70505 43 16 S 1S 1.83091 44 1PX 1.04370 45 1PY 0.76787 46 1PZ 0.78718 47 1D 0 0.08239 48 1D+1 0.10893 49 1D-1 0.10138 50 1D+2 0.02249 51 1D-2 0.03922 52 17 O 1S 1.88524 53 1PX 1.77377 54 1PY 1.70564 55 1PZ 1.32689 56 18 H 1S 0.80713 57 19 H 1S 0.84478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119046 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201218 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896952 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092846 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158009 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805148 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847932 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606984 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019426 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852359 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850820 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852910 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572275 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784072 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691538 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807132 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844785 Mulliken charges: 1 1 C -0.119046 2 C -0.201218 3 C 0.103048 4 C -0.092846 5 C -0.142147 6 C -0.158009 7 H 0.194852 8 H 0.145598 9 H 0.152068 10 C -0.606984 11 C -0.019426 12 H 0.147641 13 H 0.149180 14 H 0.147090 15 O -0.572275 16 S 1.215928 17 O -0.691538 18 H 0.192868 19 H 0.155215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026552 2 C -0.049150 3 C 0.103048 4 C -0.092846 5 C 0.005494 6 C -0.008830 10 C -0.219264 11 C 0.282879 15 O -0.572275 16 S 1.215928 17 O -0.691538 APT charges: 1 1 C -0.133488 2 C -0.242674 3 C 0.192373 4 C -0.109808 5 C -0.124415 6 C -0.241826 7 H 0.200791 8 H 0.180703 9 H 0.178500 10 C -0.813829 11 C 0.083893 12 H 0.170480 13 H 0.188369 14 H 0.113357 15 O -0.781170 16 S 1.564296 17 O -0.775110 18 H 0.217859 19 H 0.131707 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047215 2 C -0.064173 3 C 0.192373 4 C -0.109808 5 C 0.046066 6 C -0.053456 10 C -0.395178 11 C 0.328957 15 O -0.781170 16 S 1.564296 17 O -0.775110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4412 Y= -0.9239 Z= 2.6671 Tot= 3.1692 N-N= 3.431235878168D+02 E-N=-6.145779400281D+02 KE=-3.440785198940D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164602 -0.938715 2 O -1.103572 -1.088989 3 O -1.065835 -0.917350 4 O -1.003185 -0.996261 5 O -0.980789 -0.942772 6 O -0.920408 -0.884446 7 O -0.861071 -0.837737 8 O -0.810161 -0.726941 9 O -0.785179 -0.775395 10 O -0.706021 -0.673627 11 O -0.649436 -0.581841 12 O -0.616396 -0.549612 13 O -0.590189 -0.545547 14 O -0.587723 -0.554550 15 O -0.572369 -0.572017 16 O -0.545477 -0.494886 17 O -0.535328 -0.463296 18 O -0.526536 -0.505374 19 O -0.515147 -0.451792 20 O -0.487805 -0.437009 21 O -0.474602 -0.430456 22 O -0.468033 -0.415030 23 O -0.450895 -0.407667 24 O -0.445700 -0.378324 25 O -0.409664 -0.292081 26 O -0.396665 -0.290060 27 O -0.359017 -0.392916 28 O -0.348012 -0.387010 29 O -0.328883 -0.272226 30 V 0.004052 -0.286029 31 V 0.005495 -0.279933 32 V 0.010269 -0.112239 33 V 0.026755 -0.144412 34 V 0.049468 -0.127068 35 V 0.090081 -0.244028 36 V 0.111632 -0.130440 37 V 0.123301 -0.211538 38 V 0.137217 -0.203367 39 V 0.161663 -0.226169 40 V 0.170551 -0.208489 41 V 0.174436 -0.172449 42 V 0.178258 -0.223163 43 V 0.180080 -0.226193 44 V 0.185545 -0.201728 45 V 0.192965 -0.249427 46 V 0.200422 -0.249349 47 V 0.202215 -0.237070 48 V 0.206770 -0.196526 49 V 0.209263 -0.238100 50 V 0.210870 -0.180521 51 V 0.216955 -0.144550 52 V 0.220323 -0.229994 53 V 0.222543 -0.228567 54 V 0.226304 -0.190818 55 V 0.228759 -0.122975 56 V 0.233996 -0.106284 57 V 0.266778 -0.032230 Total kinetic energy from orbitals=-3.440785198940D+01 Exact polarizability: 119.833 -0.598 102.524 -1.178 -0.681 50.101 Approx polarizability: 87.917 0.836 93.847 -2.999 -0.613 44.302 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4649 -0.2124 -0.0842 0.9745 1.2636 1.7570 Low frequencies --- 27.9768 97.2485 141.3204 Diagonal vibrational polarizability: 183.7639663 48.8363118 58.8215420 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 -- 27.9768 97.2485 141.3204 Red. masses -- 4.1167 5.3660 2.9701 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6961 9.0894 11.3920 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.13 0.01 0.02 0.14 0.04 0.00 0.07 2 6 0.05 0.01 0.02 0.04 0.01 0.22 0.04 0.02 0.12 3 6 0.03 -0.01 -0.09 -0.01 -0.03 0.05 0.03 0.01 0.03 4 6 0.02 -0.01 -0.09 -0.05 -0.04 -0.08 0.03 0.01 0.02 5 6 0.04 0.01 0.03 -0.09 -0.03 -0.24 0.02 -0.01 -0.09 6 6 0.06 0.03 0.14 -0.06 0.00 -0.14 0.02 -0.01 -0.09 7 1 0.07 -0.31 -0.25 -0.07 -0.17 -0.08 -0.04 -0.16 -0.14 8 1 0.09 0.04 0.22 0.05 0.05 0.28 0.05 0.01 0.15 9 1 0.06 0.01 0.02 0.09 0.02 0.41 0.05 0.03 0.21 10 6 0.02 -0.06 -0.21 -0.01 -0.07 -0.06 0.01 -0.01 -0.11 11 6 0.00 -0.04 -0.19 -0.06 -0.05 0.01 0.08 0.05 0.22 12 1 0.03 0.01 0.03 -0.14 -0.05 -0.42 0.01 -0.02 -0.18 13 1 0.07 0.04 0.22 -0.09 0.00 -0.27 0.00 -0.02 -0.19 14 1 -0.09 -0.24 -0.26 -0.20 -0.10 0.02 0.17 0.39 0.34 15 8 0.08 -0.01 0.02 0.03 -0.10 0.19 -0.02 0.01 -0.06 16 16 -0.03 0.00 0.08 0.01 -0.02 -0.03 -0.01 0.02 -0.03 17 8 -0.25 0.06 0.08 0.14 0.29 -0.03 -0.18 -0.11 -0.03 18 1 0.01 0.05 -0.43 0.02 -0.02 -0.16 0.03 0.06 -0.25 19 1 0.01 0.11 -0.37 0.00 -0.03 -0.05 0.10 -0.19 0.50 4 5 6 A A A Frequencies -- 225.5199 254.8687 294.3645 Red. masses -- 3.1037 3.3792 7.3412 Frc consts -- 0.0930 0.1293 0.3748 IR Inten -- 5.3618 3.3144 19.6119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 0.04 0.02 0.16 0.03 0.01 0.00 -0.16 0.08 0.05 3 6 0.03 0.01 0.18 0.05 0.02 0.02 -0.08 0.19 -0.01 4 6 0.04 0.01 0.18 0.06 0.02 0.00 0.06 0.19 -0.02 5 6 0.03 0.01 0.16 0.06 0.01 -0.01 0.12 0.07 0.01 6 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 0.02 -0.07 -0.02 7 1 -0.11 -0.22 -0.09 -0.03 0.61 0.26 -0.04 -0.01 -0.10 8 1 -0.05 -0.03 -0.38 0.04 -0.02 0.00 -0.19 -0.16 -0.01 9 1 0.07 0.03 0.28 0.02 0.01 0.00 -0.27 0.09 0.12 10 6 0.00 -0.03 -0.04 0.02 0.12 0.16 -0.04 0.08 -0.09 11 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 0.07 -0.02 12 1 0.04 0.03 0.28 0.07 0.01 -0.02 0.24 0.06 0.05 13 1 -0.06 -0.02 -0.38 0.07 -0.01 0.03 0.07 -0.19 -0.06 14 1 0.05 -0.27 -0.20 -0.03 -0.06 0.02 -0.29 -0.16 -0.05 15 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 0.23 -0.18 0.32 16 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 -0.03 0.03 -0.07 17 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 0.03 -0.28 -0.09 18 1 0.07 0.05 -0.22 0.05 -0.08 0.61 0.06 0.11 -0.17 19 1 -0.11 0.15 -0.27 -0.04 -0.05 0.02 -0.08 0.23 -0.21 7 8 9 A A A Frequencies -- 338.9675 393.0032 410.1249 Red. masses -- 5.8794 9.0018 2.4858 Frc consts -- 0.3980 0.8192 0.2463 IR Inten -- 20.3273 26.3257 12.1038 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.19 0.04 -0.02 0.02 0.00 0.06 2 6 0.15 -0.05 -0.01 -0.13 -0.05 0.00 -0.02 0.00 -0.16 3 6 0.03 -0.22 0.02 -0.09 -0.05 0.13 0.03 0.03 0.18 4 6 -0.01 -0.21 0.03 -0.12 -0.04 0.00 0.05 0.03 0.20 5 6 -0.11 -0.02 0.02 -0.20 0.03 -0.02 0.00 -0.01 -0.15 6 6 -0.02 0.14 -0.01 -0.20 0.05 0.11 0.03 0.00 0.03 7 1 -0.18 0.19 0.08 -0.12 -0.14 0.10 -0.11 -0.19 -0.05 8 1 0.16 0.24 -0.04 -0.17 0.08 -0.13 0.02 0.00 0.12 9 1 0.32 -0.06 -0.03 -0.10 -0.06 -0.09 -0.09 -0.04 -0.55 10 6 -0.10 0.00 0.05 0.02 -0.20 0.10 0.00 0.00 0.00 11 6 0.07 -0.13 -0.01 0.09 0.17 -0.05 -0.01 -0.03 0.00 12 1 -0.28 -0.01 0.05 -0.25 0.03 -0.11 -0.06 -0.05 -0.54 13 1 -0.08 0.26 -0.02 -0.18 0.07 0.24 0.03 -0.01 0.05 14 1 0.04 -0.26 -0.07 0.09 0.24 -0.01 0.05 -0.26 -0.12 15 8 0.09 0.02 0.16 0.25 0.01 -0.01 -0.02 0.00 0.00 16 16 -0.07 0.19 -0.06 0.31 -0.01 -0.07 -0.01 0.00 -0.01 17 8 -0.02 -0.16 -0.08 -0.22 0.02 -0.04 -0.01 0.00 -0.01 18 1 -0.26 -0.04 0.18 0.07 -0.24 0.19 0.06 0.08 -0.18 19 1 0.20 -0.02 -0.18 0.16 0.14 -0.03 -0.12 0.14 -0.17 10 11 12 A A A Frequencies -- 437.0503 454.8275 568.7234 Red. masses -- 6.2582 2.6996 6.2546 Frc consts -- 0.7043 0.3290 1.1919 IR Inten -- 21.7143 1.4254 1.5826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 -0.08 -0.02 0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 0.03 -0.06 -0.01 -0.08 0.03 0.31 -0.07 3 6 -0.14 -0.02 0.12 -0.06 -0.02 -0.13 -0.18 0.00 0.05 4 6 0.11 -0.05 -0.06 0.04 0.00 0.12 -0.14 0.01 -0.03 5 6 0.07 0.07 -0.06 0.01 0.04 0.09 0.04 -0.29 0.06 6 6 0.10 0.14 0.07 -0.05 0.02 -0.19 0.25 -0.03 -0.08 7 1 -0.19 -0.27 0.01 0.06 0.13 0.04 -0.16 -0.22 0.09 8 1 -0.17 0.06 -0.25 0.04 0.08 0.57 0.09 -0.17 0.13 9 1 0.02 0.09 0.02 -0.04 -0.02 -0.19 0.05 0.28 -0.11 10 6 -0.16 -0.11 0.05 -0.03 -0.03 0.00 -0.10 -0.21 0.10 11 6 0.21 -0.03 -0.02 0.06 0.01 0.00 -0.08 0.16 -0.02 12 1 -0.05 0.07 -0.13 0.00 0.06 0.23 0.06 -0.26 0.17 13 1 0.15 0.09 0.24 -0.10 -0.04 -0.56 0.14 0.14 -0.14 14 1 0.28 0.24 0.08 0.14 -0.09 -0.07 -0.14 0.18 0.01 15 8 0.22 -0.13 -0.17 0.07 -0.01 -0.05 -0.01 0.06 0.06 16 16 -0.16 -0.06 0.04 0.00 -0.02 0.01 0.01 -0.01 -0.03 17 8 0.09 0.07 0.04 0.01 0.01 0.02 -0.03 0.00 -0.03 18 1 -0.08 -0.04 -0.09 -0.07 -0.10 0.16 -0.06 -0.21 0.12 19 1 0.16 -0.22 0.25 -0.02 0.08 -0.07 -0.02 0.15 -0.03 13 14 15 A A A Frequencies -- 613.9160 639.1554 663.1416 Red. masses -- 6.2176 3.4237 5.8101 Frc consts -- 1.3807 0.8241 1.5054 IR Inten -- 36.0431 26.3709 68.0914 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.01 -0.02 0.01 0.08 -0.02 0.00 0.06 2 6 0.15 -0.04 -0.05 -0.03 -0.01 -0.08 0.02 -0.10 -0.06 3 6 0.14 0.03 0.09 0.03 0.03 0.19 0.08 0.00 0.19 4 6 -0.17 0.06 0.02 0.00 -0.02 -0.22 0.01 -0.04 -0.19 5 6 -0.18 -0.07 0.07 0.05 0.05 0.07 0.02 0.07 0.05 6 6 -0.19 -0.10 0.02 0.01 0.00 -0.08 -0.05 0.02 -0.05 7 1 0.05 0.07 -0.02 -0.11 -0.34 0.00 -0.13 -0.21 -0.04 8 1 0.28 0.02 -0.01 0.00 0.01 0.22 0.05 0.09 0.12 9 1 0.02 -0.05 -0.24 -0.09 -0.04 -0.36 -0.01 -0.12 -0.34 10 6 0.08 0.08 -0.01 0.03 0.00 0.10 0.01 0.03 0.02 11 6 -0.03 0.24 -0.07 -0.06 -0.12 -0.04 0.08 0.08 -0.03 12 1 -0.07 -0.08 0.04 0.10 0.07 0.39 0.05 0.09 0.32 13 1 -0.30 0.09 -0.10 0.01 -0.06 -0.20 -0.04 -0.04 -0.13 14 1 -0.03 0.48 0.05 -0.19 0.14 0.10 0.03 0.23 0.06 15 8 0.21 -0.17 -0.10 -0.07 -0.14 -0.04 0.03 0.32 0.17 16 16 -0.13 0.02 0.02 0.05 0.10 0.01 -0.09 -0.18 -0.05 17 8 0.05 0.02 0.02 -0.02 0.01 0.00 0.00 -0.01 -0.05 18 1 0.12 0.12 -0.07 0.06 0.15 -0.23 0.17 0.10 -0.20 19 1 -0.13 0.07 0.18 0.00 -0.32 0.19 0.46 0.01 -0.02 16 17 18 A A A Frequencies -- 746.9607 792.7708 828.0678 Red. masses -- 4.9291 1.2671 4.6013 Frc consts -- 1.6204 0.4692 1.8589 IR Inten -- 22.7509 47.8301 13.0797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 2 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 3 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 4 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 5 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.12 0.02 6 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.11 0.08 7 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 8 1 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 9 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 10 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 11 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 12 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 13 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 14 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 15 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 16 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 17 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 18 1 -0.22 0.32 -0.16 0.01 -0.15 0.17 0.02 0.04 -0.07 19 1 0.11 -0.15 0.07 0.03 -0.06 0.06 0.26 -0.22 -0.01 19 20 21 A A A Frequencies -- 854.8518 873.4804 897.4978 Red. masses -- 1.9682 2.7167 1.4065 Frc consts -- 0.8474 1.2213 0.6675 IR Inten -- 41.2816 16.6145 10.1614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.02 -0.10 0.03 0.01 -0.02 -0.01 -0.06 2 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 -0.02 0.01 -0.09 3 6 0.00 0.02 -0.09 0.02 0.09 0.05 0.01 0.01 0.05 4 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 0.02 0.01 0.09 6 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 0.03 7 1 0.38 -0.47 0.03 0.22 0.38 -0.02 -0.12 0.18 -0.02 8 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.05 0.05 0.02 0.43 9 1 0.00 0.02 0.20 -0.19 0.07 -0.25 0.06 0.06 0.51 10 6 0.10 0.10 0.15 0.22 -0.03 -0.11 0.02 -0.02 -0.05 11 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 -0.06 12 1 -0.16 -0.12 -0.26 -0.11 -0.10 0.32 -0.09 -0.05 -0.53 13 1 -0.03 0.03 -0.31 0.03 0.08 0.26 -0.03 -0.02 -0.18 14 1 0.04 0.00 0.00 0.12 -0.08 -0.01 -0.04 0.19 0.05 15 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 0.02 16 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 17 8 -0.02 0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.02 0.33 -0.40 0.43 -0.16 0.22 0.12 -0.10 0.11 19 1 0.05 -0.04 0.01 0.16 -0.12 0.01 0.11 -0.19 0.12 22 23 24 A A A Frequencies -- 943.8466 971.1591 984.4317 Red. masses -- 1.6089 1.7347 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2817 8.7304 0.4691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.02 0.00 -0.10 -0.02 -0.01 -0.13 2 6 -0.02 -0.01 -0.10 0.01 0.01 0.09 0.01 0.01 0.07 3 6 0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 -0.08 -0.02 -0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 -0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 0.01 0.09 0.00 0.00 0.00 0.02 0.01 0.15 7 1 -0.17 0.10 -0.02 0.04 -0.01 0.00 0.06 -0.02 0.01 8 1 -0.04 -0.01 -0.19 0.08 0.05 0.47 0.09 0.04 0.52 9 1 0.08 0.04 0.47 -0.06 -0.04 -0.41 -0.04 -0.02 -0.25 10 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.03 0.11 0.05 0.04 0.13 -0.02 -0.01 -0.05 12 1 0.03 0.01 0.29 -0.08 -0.05 -0.43 0.08 0.05 0.43 13 1 -0.09 -0.03 -0.50 -0.02 0.02 -0.01 -0.09 -0.06 -0.58 14 1 0.05 -0.35 -0.08 0.01 -0.38 -0.08 0.01 0.14 0.03 15 8 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.01 16 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.15 -0.04 0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 19 1 -0.12 0.29 -0.22 -0.10 0.33 -0.25 0.03 -0.12 0.09 25 26 27 A A A Frequencies -- 1057.9925 1070.2472 1092.8671 Red. masses -- 2.3365 5.3225 1.7076 Frc consts -- 1.5409 3.5920 1.2016 IR Inten -- 94.0779 125.3993 40.1834 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.05 -0.18 0.02 -0.01 -0.05 0.01 2 6 -0.08 0.04 -0.02 0.17 -0.05 -0.03 0.04 0.00 -0.03 3 6 0.06 -0.07 0.09 -0.11 0.17 0.03 -0.02 0.04 0.07 4 6 0.05 0.05 -0.03 -0.12 -0.16 0.02 -0.04 -0.05 0.00 5 6 -0.07 0.01 0.01 0.17 0.00 -0.03 0.05 0.02 -0.01 6 6 0.01 -0.08 0.01 -0.04 0.19 -0.01 0.00 0.05 0.00 7 1 0.66 0.12 0.05 0.15 0.10 0.02 0.71 0.06 0.04 8 1 -0.12 -0.14 0.03 0.27 0.29 -0.07 0.05 0.03 0.00 9 1 0.13 0.04 0.10 -0.38 0.00 0.10 -0.16 0.03 0.10 10 6 0.00 -0.01 -0.06 -0.06 0.00 -0.04 -0.01 -0.01 -0.03 11 6 0.02 0.00 0.00 0.06 0.08 -0.02 -0.01 0.01 0.01 12 1 0.15 -0.01 0.01 -0.40 0.05 0.06 -0.13 0.04 0.03 13 1 -0.07 0.09 0.00 0.17 -0.25 0.00 0.07 -0.11 0.00 14 1 -0.03 -0.01 0.01 0.06 -0.06 -0.06 -0.02 -0.01 0.00 15 8 -0.01 0.00 0.00 -0.06 -0.05 0.02 0.00 0.00 0.00 16 16 0.00 -0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 17 8 -0.01 0.01 -0.19 -0.01 0.01 -0.27 0.00 0.00 0.13 18 1 -0.58 -0.05 0.08 0.16 -0.09 0.13 -0.59 0.01 0.02 19 1 -0.06 0.01 0.01 0.08 0.04 -0.03 0.07 0.04 -0.05 28 29 30 A A A Frequencies -- 1114.6216 1151.5266 1155.3790 Red. masses -- 5.7665 1.2215 1.3540 Frc consts -- 4.2210 0.9543 1.0649 IR Inten -- 37.1156 4.8555 4.0744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.07 0.06 0.01 2 6 -0.02 0.11 -0.01 0.00 0.04 0.00 0.05 0.05 -0.01 3 6 -0.05 -0.09 0.00 -0.01 -0.04 0.01 -0.02 0.00 0.01 4 6 0.10 -0.10 0.04 0.01 -0.06 -0.03 -0.03 -0.01 -0.01 5 6 -0.01 0.00 -0.01 -0.01 0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 0.02 0.01 0.00 0.00 -0.08 -0.05 0.02 7 1 -0.05 0.05 -0.01 -0.04 0.06 0.00 0.09 0.00 0.00 8 1 -0.08 -0.05 0.02 -0.18 -0.30 0.06 0.17 0.40 -0.06 9 1 0.24 0.07 -0.05 0.03 0.03 -0.02 0.48 0.02 -0.08 10 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 0.01 -0.01 11 6 0.33 0.26 -0.15 0.00 0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 0.03 -0.28 0.07 0.01 0.39 -0.09 -0.06 13 1 -0.07 -0.07 0.02 0.08 -0.15 0.00 0.16 -0.52 0.02 14 1 -0.26 0.10 0.00 0.59 0.07 -0.14 0.19 0.01 -0.04 15 8 -0.28 -0.18 0.09 -0.01 0.00 0.05 0.01 0.01 0.01 16 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.03 0.10 -0.12 -0.01 0.05 -0.07 0.02 0.00 0.01 19 1 0.61 0.11 -0.18 -0.58 0.00 0.17 -0.16 -0.01 0.04 31 32 33 A A A Frequencies -- 1162.5203 1204.4231 1235.0017 Red. masses -- 1.3672 1.1580 1.1518 Frc consts -- 1.0886 0.9898 1.0351 IR Inten -- 22.2318 39.4156 43.9694 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 -0.02 -0.06 0.01 0.01 4 6 0.02 0.05 -0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.05 0.01 -0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.02 -0.05 0.00 -0.40 0.48 0.08 0.24 0.42 0.12 8 1 0.26 0.38 -0.08 0.06 0.12 -0.02 -0.14 -0.21 0.04 9 1 -0.27 -0.03 0.05 -0.27 0.04 0.02 0.35 -0.05 -0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 0.04 -0.04 -0.04 0.02 11 6 0.07 -0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.01 0.01 12 1 0.26 -0.09 -0.05 0.05 -0.01 -0.01 0.28 -0.01 -0.04 13 1 -0.24 0.48 -0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 0.42 0.00 -0.11 -0.02 0.01 0.01 0.04 0.08 0.03 15 8 -0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.10 -0.04 0.06 -0.45 0.22 -0.46 0.27 0.16 -0.39 19 1 -0.29 -0.07 0.13 0.03 0.01 -0.02 -0.01 0.05 -0.07 34 35 36 A A A Frequencies -- 1242.6936 1245.3148 1275.8286 Red. masses -- 1.1659 1.2197 1.4348 Frc consts -- 1.0609 1.1145 1.3760 IR Inten -- 19.2026 4.0879 45.5588 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 0.05 0.04 -0.01 2 6 -0.05 0.01 0.01 0.05 0.00 -0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 0.05 -0.01 -0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 0.01 -0.07 0.04 0.00 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.03 0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 -0.01 7 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 0.24 0.11 0.05 8 1 0.24 0.32 -0.07 -0.21 -0.28 0.06 -0.02 -0.06 0.01 9 1 -0.14 0.01 0.02 0.02 0.00 0.00 -0.32 0.00 0.05 10 6 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.10 -0.02 0.02 11 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 -0.01 0.00 12 1 -0.27 0.02 0.04 0.29 -0.03 -0.05 0.20 0.01 -0.04 13 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 14 1 -0.14 0.48 0.25 0.18 0.47 0.18 0.48 0.03 -0.10 15 8 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.03 -0.04 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 0.04 -0.11 -0.27 -0.08 0.21 0.35 0.03 -0.12 19 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 0.41 0.01 -0.14 37 38 39 A A A Frequencies -- 1282.1138 1304.3075 1347.7676 Red. masses -- 2.0798 1.3124 4.2150 Frc consts -- 2.0143 1.3154 4.5111 IR Inten -- 33.1072 16.4749 1.8457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 0.01 2 6 0.01 -0.06 0.00 -0.05 0.00 0.01 0.14 0.11 -0.03 3 6 0.06 0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 -0.05 4 6 -0.05 0.16 -0.01 0.04 0.01 -0.01 0.21 -0.05 -0.03 5 6 -0.03 -0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 0.03 7 1 0.01 0.10 0.04 -0.12 -0.02 -0.02 0.07 0.00 0.04 8 1 -0.06 -0.10 0.02 0.17 0.21 -0.05 -0.32 -0.17 0.07 9 1 0.60 -0.10 -0.09 0.34 -0.03 -0.05 -0.42 0.15 0.05 10 6 -0.09 -0.07 0.02 0.06 0.01 -0.01 -0.17 -0.07 0.03 11 6 0.14 -0.07 -0.03 -0.11 0.02 0.03 -0.13 0.06 0.02 12 1 -0.65 0.02 0.11 -0.33 0.04 0.05 -0.45 -0.10 0.08 13 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 0.03 14 1 -0.05 0.01 0.03 0.50 0.07 -0.09 0.14 0.09 -0.01 15 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 16 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.09 0.01 -0.09 -0.18 0.00 0.04 0.13 -0.03 -0.03 19 1 -0.09 -0.04 0.02 0.52 0.05 -0.20 0.14 0.07 -0.09 40 41 42 A A A Frequencies -- 1477.8510 1535.3309 1645.0709 Red. masses -- 4.6880 4.9087 10.4048 Frc consts -- 6.0325 6.8174 16.5902 IR Inten -- 18.4864 35.5325 0.8947 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 -0.04 0.00 0.23 -0.02 -0.08 0.19 0.00 2 6 0.01 -0.18 0.02 0.20 -0.08 -0.03 0.26 -0.13 -0.03 3 6 -0.24 0.11 0.03 -0.23 -0.16 0.05 -0.17 0.44 -0.01 4 6 0.26 0.05 -0.05 -0.17 0.19 0.01 0.11 -0.32 0.01 5 6 -0.06 -0.17 0.03 0.20 0.04 -0.04 -0.34 0.19 0.04 6 6 -0.17 0.17 0.01 -0.04 -0.22 0.03 0.26 -0.40 -0.01 7 1 -0.03 0.04 0.00 0.07 0.03 0.01 -0.07 0.01 0.00 8 1 -0.22 -0.47 0.08 -0.21 -0.14 0.05 -0.07 0.06 0.01 9 1 -0.05 -0.14 0.02 -0.49 -0.01 0.08 -0.03 -0.04 0.01 10 6 0.08 0.00 -0.01 0.07 0.05 -0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 0.07 0.18 0.07 -0.03 13 1 0.17 -0.52 0.02 -0.18 0.15 0.02 -0.02 0.14 -0.01 14 1 0.06 0.04 0.01 0.08 -0.06 -0.04 -0.08 0.05 0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.00 0.00 0.09 0.02 -0.03 -0.20 0.00 0.04 19 1 0.07 0.02 -0.05 0.11 -0.05 0.02 -0.12 0.04 -0.03 43 44 45 A A A Frequencies -- 1647.6246 2647.9374 2663.4836 Red. masses -- 10.6677 1.0840 1.0861 Frc consts -- 17.0623 4.4781 4.5395 IR Inten -- 16.7851 51.1961 102.2697 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.33 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.02 -0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 8 1 -0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 0.01 0.02 0.17 -0.34 0.73 0.00 0.00 0.01 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 0.27 19 1 -0.15 0.03 0.01 0.09 0.45 0.33 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6202 2732.1035 2747.7600 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6094 4.7578 IR Inten -- 65.6159 102.8480 25.8708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 7 1 0.00 0.00 0.03 -0.05 -0.11 0.67 0.00 0.00 -0.03 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 9 1 0.00 0.00 0.00 0.01 0.11 -0.01 0.02 0.35 -0.04 10 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.00 0.00 11 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.05 -0.01 0.00 -0.01 0.00 0.05 0.61 -0.07 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 0.09 14 1 0.12 -0.20 0.52 -0.01 0.01 -0.02 0.00 0.01 -0.02 15 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.02 -0.03 -0.64 -0.33 0.00 0.04 0.02 19 1 -0.15 -0.62 -0.51 0.01 0.03 0.02 0.00 0.02 0.02 49 50 51 A A A Frequencies -- 2752.4933 2757.7624 2767.2868 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8692 IR Inten -- 46.4255 206.1671 130.4582 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 7 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 8 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 9 1 -0.03 -0.43 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 13 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.25 -0.11 14 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 19 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.948632448.872932931.43840 X 0.99998 -0.00115 -0.00655 Y 0.00098 0.99966 -0.02610 Z 0.00657 0.02609 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) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14863 0.73697 0.61565 Zero-point vibrational energy 355782.6 (Joules/Mol) 85.03408 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.25 139.92 203.33 324.47 366.70 (Kelvin) 423.52 487.70 565.44 590.08 628.82 654.39 818.27 883.29 919.60 954.11 1074.71 1140.62 1191.40 1229.94 1256.74 1291.30 1357.98 1397.28 1416.38 1522.21 1539.85 1572.39 1603.69 1656.79 1662.33 1672.61 1732.89 1776.89 1787.96 1791.73 1835.63 1844.67 1876.61 1939.13 2126.30 2209.00 2366.89 2370.56 3809.79 3832.15 3901.41 3930.88 3953.41 3960.22 3967.80 3981.50 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099709 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.333 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 25.889 Vibration 1 0.593 1.984 5.968 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 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 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137177D-45 -45.862720 -105.602814 Total V=0 0.293508D+17 16.467620 37.918096 Vib (Bot) 0.182293D-59 -59.739230 -137.554660 Vib (Bot) 1 0.740141D+01 0.869315 2.001671 Vib (Bot) 2 0.211145D+01 0.324581 0.747375 Vib (Bot) 3 0.143831D+01 0.157853 0.363471 Vib (Bot) 4 0.875050D+00 -0.057967 -0.133474 Vib (Bot) 5 0.763993D+00 -0.116911 -0.269197 Vib (Bot) 6 0.648093D+00 -0.188363 -0.433721 Vib (Bot) 7 0.548153D+00 -0.261098 -0.601201 Vib (Bot) 8 0.455834D+00 -0.341193 -0.785626 Vib (Bot) 9 0.431346D+00 -0.365174 -0.840845 Vib (Bot) 10 0.396468D+00 -0.401792 -0.925161 Vib (Bot) 11 0.375557D+00 -0.425324 -0.979345 Vib (Bot) 12 0.270957D+00 -0.567100 -1.305796 Vib (Bot) 13 0.239738D+00 -0.620264 -1.428210 Vib (V=0) 0.390040D+03 2.591110 5.966250 Vib (V=0) 1 0.791828D+01 0.898631 2.069174 Vib (V=0) 2 0.266984D+01 0.426486 0.982020 Vib (V=0) 3 0.202274D+01 0.305941 0.704454 Vib (V=0) 4 0.150783D+01 0.178351 0.410669 Vib (V=0) 5 0.141306D+01 0.150162 0.345760 Vib (V=0) 6 0.131855D+01 0.120097 0.276533 Vib (V=0) 7 0.124194D+01 0.094100 0.216673 Vib (V=0) 8 0.117660D+01 0.070628 0.162627 Vib (V=0) 9 0.116035D+01 0.064588 0.148720 Vib (V=0) 10 0.113811D+01 0.056185 0.129370 Vib (V=0) 11 0.112533D+01 0.051282 0.118080 Vib (V=0) 12 0.106870D+01 0.028855 0.066441 Vib (V=0) 13 0.105450D+01 0.023048 0.053070 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879015D+06 5.943996 13.686557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010378 -0.000004413 -0.000006290 2 6 -0.000014255 0.000008915 0.000002571 3 6 -0.000002825 0.000008688 -0.000003621 4 6 0.000009969 0.000008242 -0.000007328 5 6 -0.000012804 -0.000018794 0.000000838 6 6 0.000010714 0.000008312 0.000001235 7 1 -0.000002925 0.000009032 0.000005353 8 1 0.000001496 0.000002809 0.000003649 9 1 0.000001352 -0.000001215 0.000001076 10 6 0.000003444 -0.000025368 -0.000001869 11 6 -0.000024366 0.000006033 0.000035940 12 1 0.000000744 0.000001739 -0.000001459 13 1 0.000001580 -0.000002734 -0.000001883 14 1 -0.000001139 -0.000003344 -0.000009823 15 8 0.000016540 -0.000024105 0.000005561 16 16 -0.000004963 0.000018883 -0.000033513 17 8 -0.000003382 0.000000103 0.000014736 18 1 0.000003061 0.000005644 0.000002384 19 1 0.000007381 0.000001574 -0.000007558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035940 RMS 0.000011170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021897 RMS 0.000004988 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07471 0.08148 0.08911 0.09104 Eigenvalues --- 0.09385 0.10663 0.10920 0.11173 0.11240 Eigenvalues --- 0.14502 0.15119 0.15695 0.15870 0.16009 Eigenvalues --- 0.16694 0.19255 0.20705 0.24242 0.24997 Eigenvalues --- 0.25241 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28148 0.35813 0.37867 0.40884 Eigenvalues --- 0.48207 0.49705 0.52471 0.53127 0.53990 Eigenvalues --- 0.68853 Angle between quadratic step and forces= 78.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042469 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 -0.00001 0.00000 -0.00005 -0.00005 2.63290 R2 2.64563 -0.00001 0.00000 0.00002 0.00002 2.64565 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66245 0.00000 0.00000 0.00003 0.00003 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65460 0.00000 0.00000 -0.00002 -0.00002 2.65458 R7 2.81649 0.00001 0.00000 0.00003 0.00003 2.81652 R8 2.65767 0.00000 0.00000 0.00002 0.00002 2.65769 R9 2.84456 -0.00001 0.00000 -0.00006 -0.00006 2.84451 R10 2.63337 -0.00002 0.00000 -0.00005 -0.00005 2.63332 R11 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09683 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R14 3.44486 0.00000 0.00000 0.00004 0.00004 3.44490 R15 2.09410 0.00000 0.00000 -0.00001 -0.00001 2.09409 R16 2.10129 -0.00001 0.00000 -0.00005 -0.00005 2.10124 R17 2.69683 0.00001 0.00000 0.00008 0.00008 2.69690 R18 2.09960 0.00000 0.00000 0.00002 0.00002 2.09963 R19 3.18866 -0.00002 0.00000 -0.00018 -0.00018 3.18848 R20 2.76648 0.00001 0.00000 0.00006 0.00006 2.76654 A1 2.09271 0.00000 0.00000 -0.00001 -0.00001 2.09271 A2 2.09566 0.00000 0.00000 0.00003 0.00003 2.09569 A3 2.09481 0.00000 0.00000 -0.00002 -0.00002 2.09479 A4 2.10865 0.00000 0.00000 0.00002 0.00002 2.10868 A5 2.08675 0.00000 0.00000 0.00001 0.00001 2.08676 A6 2.08777 0.00000 0.00000 -0.00003 -0.00003 2.08774 A7 2.08046 0.00000 0.00000 -0.00001 -0.00001 2.08045 A8 2.05716 0.00000 0.00000 -0.00008 -0.00008 2.05707 A9 2.14539 0.00000 0.00000 0.00010 0.00010 2.14548 A10 2.08628 0.00000 0.00000 -0.00002 -0.00002 2.08626 A11 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03649 0.00000 0.00000 0.00001 0.00001 2.03651 A13 2.10880 0.00000 0.00000 0.00003 0.00003 2.10883 A14 2.08856 0.00000 0.00000 -0.00004 -0.00004 2.08852 A15 2.08583 0.00000 0.00000 0.00001 0.00001 2.08584 A16 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A17 2.09644 0.00000 0.00000 -0.00002 -0.00002 2.09642 A18 2.09728 0.00000 0.00000 0.00003 0.00003 2.09731 A19 1.91356 0.00000 0.00000 -0.00008 -0.00008 1.91348 A20 1.98418 0.00000 0.00000 0.00007 0.00007 1.98425 A21 1.93646 0.00001 0.00000 -0.00002 -0.00002 1.93645 A22 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A23 1.85339 0.00000 0.00000 0.00012 0.00012 1.85352 A24 1.89569 0.00000 0.00000 -0.00010 -0.00010 1.89559 A25 1.92868 0.00000 0.00000 0.00007 0.00007 1.92875 A26 2.00169 0.00000 0.00000 -0.00011 -0.00011 2.00158 A27 1.95172 0.00001 0.00000 0.00011 0.00011 1.95183 A28 1.88230 0.00000 0.00000 0.00003 0.00003 1.88234 A29 1.90896 0.00000 0.00000 0.00001 0.00001 1.90897 A30 1.78369 -0.00001 0.00000 -0.00012 -0.00012 1.78357 A31 2.05598 0.00000 0.00000 0.00005 0.00005 2.05603 A32 1.69642 0.00000 0.00000 0.00017 0.00017 1.69659 A33 1.87784 -0.00001 0.00000 -0.00016 -0.00016 1.87767 A34 1.91640 0.00000 0.00000 -0.00001 -0.00001 1.91639 D1 0.00015 0.00000 0.00000 0.00009 0.00009 0.00024 D2 3.13873 0.00000 0.00000 0.00005 0.00005 3.13877 D3 -3.13938 0.00000 0.00000 0.00015 0.00015 -3.13924 D4 -0.00080 0.00000 0.00000 0.00010 0.00010 -0.00070 D5 -0.00175 0.00000 0.00000 -0.00010 -0.00010 -0.00185 D6 -3.14066 0.00000 0.00000 -0.00013 -0.00013 -3.14078 D7 3.13778 0.00000 0.00000 -0.00016 -0.00016 3.13762 D8 -0.00113 0.00000 0.00000 -0.00018 -0.00018 -0.00131 D9 -0.00020 0.00000 0.00000 0.00006 0.00006 -0.00014 D10 -3.12203 0.00000 0.00000 0.00007 0.00007 -3.12195 D11 -3.13878 0.00000 0.00000 0.00011 0.00011 -3.13867 D12 0.02258 0.00000 0.00000 0.00012 0.00012 0.02270 D13 0.00184 0.00000 0.00000 -0.00020 -0.00020 0.00164 D14 3.11373 -0.00001 0.00000 -0.00033 -0.00033 3.11340 D15 3.12262 0.00000 0.00000 -0.00022 -0.00022 3.12240 D16 -0.04868 -0.00001 0.00000 -0.00034 -0.00034 -0.04902 D17 1.42728 0.00000 0.00000 -0.00047 -0.00047 1.42680 D18 -2.75706 0.00000 0.00000 -0.00048 -0.00048 -2.75754 D19 -0.61440 0.00000 0.00000 -0.00057 -0.00057 -0.61496 D20 -1.69376 0.00000 0.00000 -0.00046 -0.00046 -1.69422 D21 0.40509 0.00000 0.00000 -0.00047 -0.00047 0.40462 D22 2.54775 0.00000 0.00000 -0.00055 -0.00055 2.54720 D23 -0.00349 0.00000 0.00000 0.00019 0.00019 -0.00330 D24 3.13590 0.00000 0.00000 0.00016 0.00016 3.13606 D25 -3.11745 0.00001 0.00000 0.00031 0.00031 -3.11714 D26 0.02194 0.00000 0.00000 0.00028 0.00028 0.02222 D27 -1.89781 0.00000 0.00000 0.00079 0.00079 -1.89702 D28 0.23403 0.00000 0.00000 0.00080 0.00080 0.23483 D29 2.25442 0.00000 0.00000 0.00065 0.00065 2.25507 D30 1.21486 0.00000 0.00000 0.00066 0.00066 1.21552 D31 -2.93648 0.00000 0.00000 0.00067 0.00067 -2.93581 D32 -0.91609 -0.00001 0.00000 0.00052 0.00052 -0.91557 D33 0.00344 0.00000 0.00000 -0.00004 -0.00004 0.00340 D34 -3.14084 0.00000 0.00000 -0.00002 -0.00002 -3.14086 D35 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13596 D36 0.00295 0.00000 0.00000 0.00002 0.00002 0.00297 D37 -0.79713 0.00001 0.00000 0.00067 0.00067 -0.79647 D38 1.18327 0.00000 0.00000 0.00067 0.00067 1.18395 D39 1.32333 0.00000 0.00000 0.00061 0.00061 1.32394 D40 -2.97945 0.00000 0.00000 0.00062 0.00062 -2.97883 D41 -2.96204 0.00000 0.00000 0.00071 0.00071 -2.96133 D42 -0.98163 0.00000 0.00000 0.00072 0.00072 -0.98091 D43 -0.84709 0.00000 0.00000 -0.00048 -0.00048 -0.84756 D44 1.30972 0.00000 0.00000 -0.00044 -0.00044 1.30928 D45 -2.96240 0.00000 0.00000 -0.00047 -0.00047 -2.96287 D46 1.06473 0.00000 0.00000 -0.00018 -0.00019 1.06454 D47 -0.88428 0.00001 0.00000 -0.00008 -0.00008 -0.88435 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001470 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.500702D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.112 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9036 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0723 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.024 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.817 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5621 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6207 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2017 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8664 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9216 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5348 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7623 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6824 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8251 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6657 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.509 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7174 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1171 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1654 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6391 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6851 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.9512 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.4314 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1916 -DE/DX = 0.0 ! ! A24 A(16,10,18) 108.6148 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5053 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6882 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.8255 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.8481 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3752 -DE/DX = 0.0 ! ! A30 A(15,11,19) 102.1977 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.799 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.1977 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5922 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8017 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0083 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8358 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8734 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.046 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1004 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9464 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7814 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0645 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0114 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8789 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8387 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2937 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1055 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4037 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9128 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.789 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7768 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -157.9676 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -35.2024 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0455 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 23.21 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 145.9753 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6738 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6167 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2572 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.7363 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 13.4091 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 129.1689 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6066 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -168.248 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -52.4882 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1973 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9569 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6768 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1691 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -45.6724 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 67.7965 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 75.8212 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -170.7099 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -169.7122 -DE/DX = 0.0 ! ! D42 D(18,10,16,17) -56.2433 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -48.5345 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 75.0416 -DE/DX = 0.0 ! ! D45 D(19,11,15,16) -169.733 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 61.0043 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -50.6655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RPM6|ZDO|C8H8O2S1|YG5515|18-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.8795242567,-0.9527290372,0.2524648019|C,- 1.6464704094,-1.52839813,-0.0466176517|C,-0.5363176065,-0.7260504208,- 0.376497247|C,-0.6835937905,0.6707291097,-0.4019732737|C,-1.9319424229 ,1.2419091181,-0.0965627804|C,-3.0244622249,0.439517438,0.2266489038|H ,0.7244424007,-1.7452017081,-1.7679035697|H,-3.7289129545,-1.584250861 8,0.507823331|H,-1.539295548,-2.6116650524,-0.0222431445|C,0.744343043 9,-1.4117514952,-0.7097854063|C,0.4400704273,1.6249886593,-0.706325242 9|H,-2.0472149384,2.3255353109,-0.110473607|H,-3.9857584461,0.89288226 95,0.460517418|H,0.7465769324,2.1714774993,0.2122850587|O,1.6049432977 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STEPHEN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 22:59:03 2018.