Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\TSLAB\exercise\3\DA ALT EXO PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.01238 0.17028 0. C -2.2297 0.90988 -1.30344 C -2.98719 2.20296 -1.01242 C -2.35343 2.99626 0.07024 C -1.13201 2.31708 0.64158 C -1.4328 0.89301 0.97182 H -4.63865 3.45769 -1.49769 H -2.3027 -0.86718 0.06841 H -2.6673 0.29708 -2.1168 C -4.08759 2.54512 -1.68328 C -2.7759 4.19059 0.493 H -0.67213 2.88234 1.47155 H -1.17844 0.52337 1.95765 H -2.28852 4.75498 1.27422 S 0.04996 2.23395 -0.81766 O 0.16303 3.58572 -1.34714 O -0.9227 1.25392 -1.81279 H -3.63231 4.70093 0.07575 H -4.51501 1.9464 -2.47539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,8) 1.0795 estimate D2E/DX2 ! ! R4 R(2,3) 1.5266 estimate D2E/DX2 ! ! R5 R(2,9) 1.1084 estimate D2E/DX2 ! ! R6 R(2,17) 1.4443 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3334 estimate D2E/DX2 ! ! R9 R(4,5) 1.5098 estimate D2E/DX2 ! ! R10 R(4,11) 1.3355 estimate D2E/DX2 ! ! R11 R(5,6) 1.4925 estimate D2E/DX2 ! ! R12 R(5,12) 1.1045 estimate D2E/DX2 ! ! R13 R(5,15) 1.8797 estimate D2E/DX2 ! ! R14 R(6,13) 1.0831 estimate D2E/DX2 ! ! R15 R(7,10) 1.0821 estimate D2E/DX2 ! ! R16 R(10,19) 1.081 estimate D2E/DX2 ! ! R17 R(11,14) 1.08 estimate D2E/DX2 ! ! R18 R(11,18) 1.0807 estimate D2E/DX2 ! ! R19 R(15,16) 1.4562 estimate D2E/DX2 ! ! R20 R(15,17) 1.702 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.9646 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.0347 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.984 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.7121 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.7242 estimate D2E/DX2 ! ! A6 A(1,2,17) 106.8589 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.3486 estimate D2E/DX2 ! ! A8 A(3,2,17) 108.3294 estimate D2E/DX2 ! ! A9 A(9,2,17) 103.3073 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3269 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.0678 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.6048 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3961 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.0142 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.5755 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.482 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.0152 estimate D2E/DX2 ! ! A18 A(4,5,15) 103.581 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.952 estimate D2E/DX2 ! ! A20 A(6,5,15) 104.8507 estimate D2E/DX2 ! ! A21 A(12,5,15) 110.1319 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1331 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2013 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.665 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.3935 estimate D2E/DX2 ! ! A26 A(3,10,19) 123.5608 estimate D2E/DX2 ! ! A27 A(7,10,19) 113.0422 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.6111 estimate D2E/DX2 ! ! A29 A(4,11,18) 123.419 estimate D2E/DX2 ! ! A30 A(14,11,18) 112.9616 estimate D2E/DX2 ! ! A31 A(5,15,16) 106.8608 estimate D2E/DX2 ! ! A32 A(5,15,17) 96.8927 estimate D2E/DX2 ! ! A33 A(16,15,17) 111.4879 estimate D2E/DX2 ! ! A34 A(2,17,15) 116.6227 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.1344 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 177.4313 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 63.5827 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 128.263 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -1.1713 estimate D2E/DX2 ! ! D6 D(8,1,2,17) -115.0199 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.9046 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -178.3776 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -179.6055 estimate D2E/DX2 ! ! D10 D(8,1,6,13) 0.1124 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 51.1193 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -129.1255 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -179.2387 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 0.5165 estimate D2E/DX2 ! ! D15 D(17,2,3,4) -64.652 estimate D2E/DX2 ! ! D16 D(17,2,3,10) 115.1032 estimate D2E/DX2 ! ! D17 D(1,2,17,15) -59.5172 estimate D2E/DX2 ! ! D18 D(3,2,17,15) 57.4533 estimate D2E/DX2 ! ! D19 D(9,2,17,15) 179.0989 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -1.2891 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 177.3665 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 178.966 estimate D2E/DX2 ! ! D23 D(10,3,4,11) -2.3784 estimate D2E/DX2 ! ! D24 D(2,3,10,7) -179.7392 estimate D2E/DX2 ! ! D25 D(2,3,10,19) -0.4607 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -0.0177 estimate D2E/DX2 ! ! D27 D(4,3,10,19) 179.2609 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -49.0254 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -178.0399 estimate D2E/DX2 ! ! D30 D(3,4,5,15) 62.7952 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 132.2812 estimate D2E/DX2 ! ! D32 D(11,4,5,12) 3.2667 estimate D2E/DX2 ! ! D33 D(11,4,5,15) -115.8981 estimate D2E/DX2 ! ! D34 D(3,4,11,14) -179.0985 estimate D2E/DX2 ! ! D35 D(3,4,11,18) -0.2212 estimate D2E/DX2 ! ! D36 D(5,4,11,14) -0.5736 estimate D2E/DX2 ! ! D37 D(5,4,11,18) 178.3037 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 50.4881 estimate D2E/DX2 ! ! D39 D(4,5,6,13) -129.2491 estimate D2E/DX2 ! ! D40 D(12,5,6,1) 178.9956 estimate D2E/DX2 ! ! D41 D(12,5,6,13) -0.7416 estimate D2E/DX2 ! ! D42 D(15,5,6,1) -60.5122 estimate D2E/DX2 ! ! D43 D(15,5,6,13) 119.7506 estimate D2E/DX2 ! ! D44 D(4,5,15,16) 52.9506 estimate D2E/DX2 ! ! D45 D(4,5,15,17) -62.0219 estimate D2E/DX2 ! ! D46 D(6,5,15,16) 168.8297 estimate D2E/DX2 ! ! D47 D(6,5,15,17) 53.8573 estimate D2E/DX2 ! ! D48 D(12,5,15,16) -68.1775 estimate D2E/DX2 ! ! D49 D(12,5,15,17) 176.8501 estimate D2E/DX2 ! ! D50 D(5,15,17,2) 3.311 estimate D2E/DX2 ! ! D51 D(16,15,17,2) -107.8857 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012384 0.170279 0.000000 2 6 0 -2.229705 0.909879 -1.303443 3 6 0 -2.987193 2.202964 -1.012424 4 6 0 -2.353431 2.996265 0.070244 5 6 0 -1.132009 2.317078 0.641578 6 6 0 -1.432799 0.893011 0.971817 7 1 0 -4.638652 3.457692 -1.497685 8 1 0 -2.302696 -0.867178 0.068410 9 1 0 -2.667300 0.297076 -2.116799 10 6 0 -4.087588 2.545123 -1.683275 11 6 0 -2.775905 4.190589 0.492996 12 1 0 -0.672133 2.882337 1.471549 13 1 0 -1.178444 0.523369 1.957645 14 1 0 -2.288521 4.754976 1.274220 15 16 0 0.049959 2.233948 -0.817659 16 8 0 0.163028 3.585717 -1.347142 17 8 0 -0.922702 1.253916 -1.812791 18 1 0 -3.632311 4.700928 0.075748 19 1 0 -4.515006 1.946399 -2.475393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514332 0.000000 3 C 2.471247 1.526614 0.000000 4 C 2.847357 2.501066 1.484301 0.000000 5 C 2.407370 2.639745 2.488062 1.509831 0.000000 6 C 1.342642 2.410840 2.840657 2.466592 1.492481 7 H 4.466254 3.511710 2.130056 2.809546 4.263096 8 H 1.079480 2.246161 3.326035 3.863777 3.440714 9 H 2.219421 1.108406 2.225845 3.488165 3.747822 10 C 3.574880 2.504002 1.333410 2.507122 3.767279 11 C 4.121760 3.780025 2.502316 1.335520 2.496901 12 H 3.364073 3.743955 3.462827 2.191666 1.104471 13 H 2.156966 3.448077 3.861855 3.325371 2.225215 14 H 4.766480 4.629533 3.497091 2.132331 2.771480 15 S 3.029943 2.680674 3.043548 2.673160 1.879716 16 O 4.267602 3.589873 3.456578 2.947711 2.691017 17 O 2.376528 1.444318 2.409025 2.937446 2.682918 18 H 4.812139 4.271010 2.800021 2.131066 3.500631 19 H 3.942752 2.769556 2.130802 3.500699 4.614930 6 7 8 9 10 6 C 0.000000 7 H 4.790983 0.000000 8 H 2.161280 5.158861 0.000000 9 H 3.379154 3.776112 2.502711 0.000000 10 C 4.102060 1.082080 4.230607 2.694230 0.000000 11 C 3.592663 2.823079 5.097569 4.688525 3.027247 12 H 2.187639 4.988051 4.322777 4.851856 4.661755 13 H 1.083138 5.702859 2.601302 4.343846 5.080050 14 H 3.967175 3.858694 5.750026 5.613854 4.106929 15 S 2.683078 4.893164 3.992128 3.580885 4.238563 16 O 3.895497 4.805745 5.283167 4.406619 4.389027 17 O 2.853856 4.331767 3.153148 2.012855 3.420598 18 H 4.487875 2.243669 5.724660 5.013225 2.819385 19 H 4.742666 1.804219 4.391066 2.502573 1.081022 11 12 13 14 15 11 C 0.000000 12 H 2.663634 0.000000 13 H 4.259763 2.461173 0.000000 14 H 1.079994 2.481618 4.427848 0.000000 15 S 3.678555 2.486423 3.483872 4.024926 0.000000 16 O 3.519844 3.022789 4.700972 3.774758 1.456165 17 O 4.168341 3.674429 3.849064 4.863386 1.702005 18 H 1.080728 3.744087 5.197595 1.801396 4.521424 19 H 4.107578 5.587665 5.727957 5.186997 4.865149 16 17 18 19 16 O 0.000000 17 O 2.613988 0.000000 18 H 4.203916 4.773935 0.000000 19 H 5.083731 3.717959 3.856799 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161126 -1.920976 0.844282 2 6 0 -0.485867 -1.393992 -0.537757 3 6 0 -1.385526 -0.168831 -0.395837 4 6 0 -0.831686 0.830753 0.551393 5 6 0 0.470657 0.379397 1.167647 6 6 0 0.345388 -1.012023 1.692773 7 1 0 -3.181251 0.811324 -0.988970 8 1 0 -0.325940 -2.966056 1.058576 9 1 0 -0.861710 -2.157086 -1.248387 10 6 0 -2.529639 -0.048749 -1.070054 11 6 0 -1.384871 2.014887 0.826030 12 1 0 0.874505 1.100494 1.900300 13 1 0 0.657982 -1.213547 2.710054 14 1 0 -0.954423 2.731695 1.509615 15 16 0 1.629628 0.235931 -0.305287 16 8 0 1.573704 1.507781 -1.012172 17 8 0 0.762773 -0.974438 -1.130146 18 1 0 -2.302316 2.362693 0.372931 19 1 0 -2.896682 -0.793952 -1.761834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3577445 1.1251205 0.9671278 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.304484321025 -3.630117968779 1.595461081169 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 -0.918156341395 -2.634264004423 -1.016214298703 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 -2.618265010934 -0.319043483013 -0.748024277747 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 -1.571659284282 1.569895207294 1.041981668289 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 0.889412871473 0.716955939409 2.206532831370 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 0.652687996050 -1.912446599227 3.198877471565 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 -6.011693450860 1.533179926981 -1.868882814196 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 -0.615937118760 -5.605033169490 2.000418441245 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 -1.628396687864 -4.076301967795 -2.359110438799 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 -4.780325710332 -0.092121750190 -2.022109311357 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 -2.617025993975 3.807585431561 1.560970935839 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 1.652574011020 2.079633099894 3.591046918455 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 1.243406014800 -2.293270854326 5.121260732784 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 -1.803597399355 5.162155972906 2.852758626017 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.079550631820 0.445844421831 -0.576909523352 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.973868630961 2.849292807471 -1.912728079987 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 1.441432816528 -1.841420538567 -2.135665614114 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 -4.350745878393 4.464842875743 0.704737650317 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 -5.473936413099 -1.500351420237 -3.329383791942 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 352.8812168897 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) = -0.323429639167E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11250 -1.03867 -1.01192 -0.98366 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64583 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54789 -0.52791 -0.51899 -0.50475 -0.49407 Alpha occ. eigenvalues -- -0.47268 -0.46697 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13554 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20426 0.20696 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11250 -1.03867 -1.01192 -0.98366 1 1 C 1S 0.17454 -0.27818 0.00422 0.27861 -0.29859 2 1PX 0.01870 -0.01302 0.01448 0.06892 0.02396 3 1PY 0.08757 -0.09818 -0.02307 0.08292 -0.02205 4 1PZ -0.02533 0.03635 -0.06040 0.12472 0.02450 5 2 C 1S 0.22305 -0.33491 0.13692 -0.14071 -0.26818 6 1PX 0.06504 -0.04776 0.18592 0.03210 0.13071 7 1PY 0.07519 -0.04843 -0.00554 -0.08749 0.04240 8 1PZ 0.03674 -0.04554 -0.08282 0.13450 -0.07833 9 3 C 1S 0.17638 -0.24560 -0.24828 -0.37126 -0.21097 10 1PX 0.07472 -0.05244 0.06455 0.10889 0.06979 11 1PY -0.00854 0.04025 -0.10362 -0.02313 0.14205 12 1PZ 0.03082 -0.02061 -0.04946 0.08987 0.09328 13 4 C 1S 0.20810 -0.17409 -0.39794 -0.10846 0.30674 14 1PX 0.06334 0.00249 0.04077 0.13429 0.02387 15 1PY -0.05465 0.06602 -0.04556 -0.02921 0.15516 16 1PZ -0.01283 0.01274 -0.00990 0.10040 0.08407 17 5 C 1S 0.28140 -0.14104 -0.20691 0.26597 0.20111 18 1PX -0.00537 0.07580 0.08983 0.02278 -0.04679 19 1PY -0.03854 0.08290 -0.03862 -0.11251 0.09382 20 1PZ -0.09331 -0.01302 -0.00256 0.05529 -0.02543 21 6 C 1S 0.19181 -0.24154 -0.09587 0.42688 -0.11564 22 1PX -0.01439 0.03928 0.01804 -0.01373 0.04579 23 1PY 0.03434 0.00991 -0.05221 -0.00736 0.12678 24 1PZ -0.08673 0.08978 0.00013 -0.06102 0.04478 25 7 H 1S 0.01415 -0.03205 -0.08988 -0.14785 -0.06663 26 8 H 1S 0.04177 -0.08243 0.00556 0.09625 -0.12673 27 9 H 1S 0.05762 -0.11253 0.05398 -0.08256 -0.13248 28 10 C 1S 0.04763 -0.10522 -0.19961 -0.38177 -0.23703 29 1PX 0.03673 -0.05675 -0.05806 -0.10693 -0.06234 30 1PY -0.00378 0.01351 -0.02028 0.00674 0.05328 31 1PZ 0.01883 -0.03119 -0.05765 -0.05811 -0.01885 32 11 C 1S 0.06571 -0.06144 -0.30823 -0.13084 0.34953 33 1PX 0.02849 -0.01121 -0.04572 0.01720 0.06685 34 1PY -0.04292 0.04160 0.11326 0.04130 -0.08188 35 1PZ -0.00969 0.00932 0.02800 0.04016 -0.00298 36 12 H 1S 0.08824 -0.03145 -0.09491 0.10494 0.10554 37 13 H 1S 0.04954 -0.06917 -0.03799 0.16714 -0.03782 38 14 H 1S 0.02311 -0.01703 -0.10988 -0.03151 0.14801 39 15 S 1S 0.52365 0.27502 0.07016 0.03552 0.07387 40 1PX -0.16313 0.03979 -0.04709 -0.00411 -0.08672 41 1PY 0.12024 0.25516 -0.13296 0.00399 -0.14188 42 1PZ -0.07164 -0.13716 -0.08713 0.10378 0.03375 43 1D 0 -0.00829 -0.00735 -0.00668 0.00903 0.00450 44 1D+1 -0.00552 0.00401 0.01465 -0.01371 0.00133 45 1D-1 -0.03141 -0.04395 0.01405 -0.00092 0.03555 46 1D+2 -0.03527 -0.04712 -0.00389 0.00564 0.01547 47 1D-2 0.01254 -0.00640 0.01876 -0.00324 0.00990 48 16 O 1S 0.39602 0.50357 -0.05791 -0.05226 -0.24435 49 1PX -0.01989 0.01354 -0.00399 0.00036 -0.02213 50 1PY -0.20440 -0.19320 -0.00618 0.01433 0.03719 51 1PZ 0.11579 0.10840 -0.02556 0.01057 -0.02386 52 17 O 1S 0.30019 -0.21734 0.60764 -0.26354 0.34151 53 1PX -0.03629 0.12769 -0.06660 0.07584 0.07679 54 1PY 0.08894 0.06046 0.01318 -0.00492 0.07208 55 1PZ 0.11963 -0.08272 0.10009 -0.00301 0.02996 56 18 H 1S 0.01792 -0.02247 -0.11703 -0.07442 0.11920 57 19 H 1S 0.01486 -0.03807 -0.05943 -0.14489 -0.11210 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 1 1 C 1S 0.24431 0.25831 0.20502 0.09706 0.25348 2 1PX -0.04701 0.09446 -0.03855 -0.04095 -0.04559 3 1PY -0.05021 -0.01295 -0.04208 -0.09845 -0.17995 4 1PZ -0.11032 0.22343 -0.01764 -0.16541 -0.06189 5 2 C 1S 0.29189 -0.27858 -0.07669 0.18797 -0.12187 6 1PX 0.05383 0.08595 -0.09177 -0.02590 0.15015 7 1PY -0.10964 -0.05329 0.03735 -0.19392 -0.17946 8 1PZ 0.03071 0.04270 0.22875 0.00987 0.10689 9 3 C 1S -0.13216 -0.09613 0.13741 -0.23199 -0.18932 10 1PX 0.15868 -0.21546 0.08377 -0.11211 -0.07970 11 1PY -0.04399 0.11025 0.06654 -0.15644 0.15074 12 1PZ 0.09114 -0.06161 0.12438 -0.15732 0.06720 13 4 C 1S 0.13953 -0.08590 0.09966 -0.23477 0.21488 14 1PX -0.09613 -0.17231 -0.08279 0.06624 0.15744 15 1PY 0.17016 0.16613 -0.07846 0.21315 -0.01753 16 1PZ 0.03810 0.00579 -0.14134 0.11823 0.08795 17 5 C 1S -0.25258 -0.25439 -0.25928 0.11555 0.14290 18 1PX -0.09552 0.02427 -0.01087 0.20803 -0.15177 19 1PY 0.07601 -0.09353 -0.00388 0.09281 0.20958 20 1PZ -0.00897 0.07451 -0.23600 -0.02847 -0.07940 21 6 C 1S -0.12273 0.29725 -0.19209 -0.15756 -0.23565 22 1PX -0.06976 -0.02627 -0.07720 0.05056 -0.09912 23 1PY -0.14563 -0.21974 -0.17948 0.02751 -0.05263 24 1PZ -0.03853 0.02911 -0.13145 -0.05499 -0.14961 25 7 H 1S -0.14336 0.16641 -0.07917 0.10403 0.18409 26 8 H 1S 0.13020 0.14228 0.11794 0.08610 0.22394 27 9 H 1S 0.14462 -0.12889 -0.11376 0.16721 -0.05045 28 10 C 1S -0.34434 0.26681 -0.15439 0.18248 0.19667 29 1PX -0.02561 -0.05469 0.06225 -0.11305 -0.19232 30 1PY 0.00381 0.04891 0.02779 -0.04975 0.06932 31 1PZ -0.01144 -0.00268 0.06751 -0.10016 -0.07209 32 11 C 1S 0.35690 0.25825 -0.04411 0.22981 -0.22849 33 1PX 0.01829 -0.05799 -0.02384 -0.01096 0.14622 34 1PY -0.02968 0.02773 -0.04961 0.15086 -0.19097 35 1PZ -0.00109 -0.01478 -0.05574 0.06186 -0.00914 36 12 H 1S -0.10404 -0.11230 -0.21291 0.12257 0.08041 37 13 H 1S -0.07064 0.16939 -0.15582 -0.09617 -0.21027 38 14 H 1S 0.15721 0.11118 -0.06633 0.18523 -0.15600 39 15 S 1S -0.21735 -0.00731 0.33798 0.32129 -0.14078 40 1PX 0.08173 0.04177 -0.06325 -0.02668 -0.02120 41 1PY 0.12357 -0.07126 -0.15103 -0.02289 0.03157 42 1PZ -0.08427 -0.14071 -0.05564 0.14784 0.01513 43 1D 0 -0.01349 -0.00603 -0.00528 0.01008 -0.00384 44 1D+1 0.00535 0.02055 0.01415 -0.01429 -0.00827 45 1D-1 -0.03020 0.00416 0.03046 0.01158 0.00747 46 1D+2 -0.01432 -0.01936 0.00576 0.00795 -0.00061 47 1D-2 -0.01011 0.01326 0.01608 -0.00290 -0.00888 48 16 O 1S 0.26461 0.07047 -0.32556 -0.28455 0.10183 49 1PX 0.01748 0.01589 -0.02112 -0.00555 -0.01500 50 1PY 0.00723 -0.02033 -0.10764 -0.07505 0.07274 51 1PZ -0.00593 -0.03420 0.01740 0.08613 -0.01557 52 17 O 1S -0.03301 0.24656 -0.16075 -0.17591 0.11017 53 1PX -0.16629 0.16559 0.25355 0.01009 0.05147 54 1PY -0.14508 0.05285 0.23296 -0.01080 -0.10412 55 1PZ -0.00938 -0.02285 0.10510 0.08414 -0.02105 56 18 H 1S 0.14634 0.15923 -0.00998 0.13137 -0.21014 57 19 H 1S -0.15036 0.11526 -0.12061 0.16475 0.13537 11 12 13 14 15 O O O O O Eigenvalues -- -0.64583 -0.63742 -0.61284 -0.59757 -0.55686 1 1 C 1S -0.07353 0.04207 0.12471 0.08089 -0.01293 2 1PX 0.09454 -0.13062 -0.02530 0.11191 -0.12375 3 1PY 0.35231 0.07617 -0.15402 -0.03460 -0.30892 4 1PZ -0.13268 -0.06241 -0.12442 0.30441 -0.00203 5 2 C 1S -0.00311 -0.00703 -0.10555 -0.15527 0.04805 6 1PX 0.22757 -0.25622 0.09913 0.08469 -0.06335 7 1PY 0.10780 0.07945 -0.05457 0.33904 0.12045 8 1PZ 0.16835 0.21656 0.14349 -0.10926 -0.00444 9 3 C 1S -0.13297 0.04534 0.16883 0.09430 -0.01326 10 1PX 0.08605 0.00454 -0.16851 0.05682 0.31455 11 1PY 0.06037 -0.27538 0.15185 -0.07029 0.02935 12 1PZ 0.08820 -0.03583 0.02142 -0.17565 0.13283 13 4 C 1S -0.06082 -0.09499 -0.17935 -0.07957 -0.00306 14 1PX -0.00931 0.14685 -0.11191 0.22343 0.07287 15 1PY -0.08487 -0.04467 -0.11452 -0.00205 -0.20187 16 1PZ -0.04611 0.18050 -0.13664 -0.02726 -0.15695 17 5 C 1S -0.03930 0.09301 0.18186 0.02275 0.02712 18 1PX -0.03847 -0.17841 0.27259 0.02770 0.00061 19 1PY -0.25280 0.00782 0.00502 0.21211 0.06929 20 1PZ -0.14370 0.11606 0.12948 -0.21901 -0.02189 21 6 C 1S -0.00904 -0.06905 -0.12735 -0.07232 -0.03176 22 1PX -0.04082 -0.12179 0.06604 -0.08619 0.08243 23 1PY 0.10141 0.12348 0.12975 -0.28633 0.02052 24 1PZ -0.31060 -0.11053 -0.12416 -0.12276 0.32016 25 7 H 1S 0.19884 -0.10909 -0.03197 -0.11815 0.21821 26 8 H 1S -0.28086 -0.02020 0.15038 0.08985 0.21576 27 9 H 1S -0.17242 -0.06870 -0.11848 -0.20888 -0.01399 28 10 C 1S 0.10178 0.00686 -0.07303 0.00691 0.00781 29 1PX -0.23664 0.03125 0.22981 0.14663 -0.29842 30 1PY 0.11345 -0.19700 0.15286 -0.11140 0.15654 31 1PZ -0.08983 -0.04060 0.26033 -0.05409 -0.14916 32 11 C 1S 0.06500 0.07404 0.03141 0.03944 0.00610 33 1PX -0.13002 0.04968 -0.21842 0.09900 -0.20023 34 1PY 0.11640 0.17548 0.18250 0.22719 0.19793 35 1PZ -0.02277 0.17633 -0.04954 0.10601 -0.08008 36 12 H 1S -0.19358 0.05856 0.21347 0.02083 0.03604 37 13 H 1S -0.21425 -0.13998 -0.14544 -0.10115 0.21355 38 14 H 1S 0.03658 0.19341 0.02672 0.18967 0.00920 39 15 S 1S -0.06506 -0.17151 -0.07350 -0.07256 -0.07171 40 1PX -0.06027 -0.04594 0.00042 -0.12757 -0.17952 41 1PY -0.02611 -0.18221 -0.01506 0.14680 -0.04714 42 1PZ 0.07944 -0.22555 0.16217 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.82106 37 13 H 1S 0.00000 0.85036 38 14 H 1S 0.00000 0.00000 0.83919 39 15 S 1S 0.00000 0.00000 0.00000 1.85390 40 1PX 0.00000 0.00000 0.00000 0.00000 1.02924 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77209 42 1PZ 0.00000 0.80366 43 1D 0 0.00000 0.00000 0.06430 44 1D+1 0.00000 0.00000 0.00000 0.05048 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.06976 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.08170 47 1D-2 0.00000 0.09775 48 16 O 1S 0.00000 0.00000 1.88314 49 1PX 0.00000 0.00000 0.00000 1.73707 50 1PY 0.00000 0.00000 0.00000 0.00000 1.40799 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62462 52 17 O 1S 0.00000 1.88040 53 1PX 0.00000 0.00000 1.42234 54 1PY 0.00000 0.00000 0.00000 1.62692 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.64278 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 0.83733 57 19 H 1S 0.00000 0.84309 Gross orbital populations: 1 1 1 C 1S 1.12905 2 1PX 1.03427 3 1PY 1.07422 4 1PZ 1.01295 5 2 C 1S 1.10024 6 1PX 0.81762 7 1PY 0.97517 8 1PZ 0.95052 9 3 C 1S 1.10897 10 1PX 0.97835 11 1PY 0.97739 12 1PZ 0.98104 13 4 C 1S 1.08589 14 1PX 0.92680 15 1PY 0.95272 16 1PZ 0.94932 17 5 C 1S 1.13416 18 1PX 1.09043 19 1PY 1.05867 20 1PZ 1.13047 21 6 C 1S 1.10952 22 1PX 0.99175 23 1PY 0.94931 24 1PZ 1.04495 25 7 H 1S 0.83925 26 8 H 1S 0.83579 27 9 H 1S 0.85104 28 10 C 1S 1.12109 29 1PX 1.03324 30 1PY 1.12319 31 1PZ 1.03552 32 11 C 1S 1.12049 33 1PX 1.10785 34 1PY 1.04002 35 1PZ 1.08957 36 12 H 1S 0.82106 37 13 H 1S 0.85036 38 14 H 1S 0.83919 39 15 S 1S 1.85390 40 1PX 1.02924 41 1PY 0.77209 42 1PZ 0.80366 43 1D 0 0.06430 44 1D+1 0.05048 45 1D-1 0.06976 46 1D+2 0.08170 47 1D-2 0.09775 48 16 O 1S 1.88314 49 1PX 1.73707 50 1PY 1.40799 51 1PZ 1.62462 52 17 O 1S 1.88040 53 1PX 1.42234 54 1PY 1.62692 55 1PZ 1.64278 56 18 H 1S 0.83733 57 19 H 1S 0.84309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250496 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.045746 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914724 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.413738 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095526 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839247 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835788 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851039 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.313036 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821062 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850358 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839194 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822884 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652827 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572441 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843088 Mulliken charges: 1 1 C -0.250496 2 C 0.156450 3 C -0.045746 4 C 0.085276 5 C -0.413738 6 C -0.095526 7 H 0.160753 8 H 0.164212 9 H 0.148961 10 C -0.313036 11 C -0.357929 12 H 0.178938 13 H 0.149642 14 H 0.160806 15 S 1.177116 16 O -0.652827 17 O -0.572441 18 H 0.162671 19 H 0.156912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086284 2 C 0.305412 3 C -0.045746 4 C 0.085276 5 C -0.234800 6 C 0.054116 10 C 0.004628 11 C -0.034452 15 S 1.177116 16 O -0.652827 17 O -0.572441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7539 Y= -1.5055 Z= 3.4684 Tot= 3.8555 N-N= 3.528812168897D+02 E-N=-6.338371361497D+02 KE=-3.453722603397D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173093 -0.999070 2 O -1.112498 -0.981196 3 O -1.038665 -0.956225 4 O -1.011923 -1.000533 5 O -0.983660 -0.946564 6 O -0.902933 -0.878582 7 O -0.865635 -0.847373 8 O -0.798891 -0.727824 9 O -0.781772 -0.749987 10 O -0.711253 -0.715707 11 O -0.645826 -0.621750 12 O -0.637424 -0.551214 13 O -0.612838 -0.594905 14 O -0.597569 -0.545189 15 O -0.556857 -0.514595 16 O -0.547887 -0.456042 17 O -0.527912 -0.491700 18 O -0.518987 -0.510545 19 O -0.504749 -0.471625 20 O -0.494074 -0.420135 21 O -0.472683 -0.400278 22 O -0.466966 -0.399096 23 O -0.452833 -0.421811 24 O -0.433212 -0.421777 25 O -0.409321 -0.345893 26 O -0.397337 -0.289716 27 O -0.387829 -0.366204 28 O -0.359941 -0.363838 29 O -0.321811 -0.279238 30 V -0.009074 -0.213052 31 V -0.001550 -0.249584 32 V 0.017739 -0.190472 33 V 0.034634 -0.195785 34 V 0.041524 -0.142041 35 V 0.063435 -0.236786 36 V 0.113917 -0.216594 37 V 0.116391 -0.147283 38 V 0.127110 -0.230148 39 V 0.135543 -0.201900 40 V 0.136104 -0.215289 41 V 0.148376 -0.241375 42 V 0.183345 -0.238101 43 V 0.188897 -0.256783 44 V 0.201562 -0.211827 45 V 0.202717 -0.185706 46 V 0.203931 -0.171141 47 V 0.204264 -0.195830 48 V 0.206965 -0.171013 49 V 0.209753 -0.162856 50 V 0.211858 -0.216261 51 V 0.213562 -0.224547 52 V 0.221276 -0.246523 53 V 0.223958 -0.241746 54 V 0.228129 -0.129270 55 V 0.232126 -0.121853 56 V 0.235228 -0.247617 57 V 0.267516 -0.036188 Total kinetic energy from orbitals=-3.453722603397D+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 -0.000050830 0.000072660 -0.000033567 2 6 0.000048449 0.000050179 -0.000032561 3 6 -0.000090785 0.000109227 -0.000089465 4 6 -0.000096155 0.000228664 0.000067920 5 6 0.000001109 0.000053045 -0.000030921 6 6 -0.000048621 0.000064909 -0.000012932 7 1 0.000023553 -0.000039842 0.000009846 8 1 -0.000006560 0.000018863 -0.000004687 9 1 0.000009885 0.000010372 0.000000257 10 6 0.000053384 -0.000030803 0.000108211 11 6 -0.000101867 -0.000253350 0.000107609 12 1 0.000000540 0.000004475 -0.000004143 13 1 -0.000011845 0.000014054 -0.000012964 14 1 -0.000026049 -0.000044041 -0.000007784 15 16 0.000143820 0.000099299 0.000003166 16 8 0.000085885 -0.000264238 -0.000145611 17 8 0.000064336 -0.000058985 0.000045508 18 1 -0.000000052 -0.000034402 0.000021501 19 1 0.000001803 -0.000000088 0.000010618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264238 RMS 0.000080339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336382 RMS 0.000100030 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05167 0.05389 0.06953 Eigenvalues --- 0.08017 0.08269 0.10584 0.11367 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28593 0.29762 Eigenvalues --- 0.31001 0.31956 0.32769 0.33193 0.33869 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37372 0.51696 0.58221 0.58707 Eigenvalues --- 0.93239 RFO step: Lambda=-1.68976845D-05 EMin= 8.59046125D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00605228 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86167 -0.00012 0.00000 -0.00011 -0.00011 2.86156 R2 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R3 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R4 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R5 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R6 2.72936 0.00002 0.00000 -0.00013 -0.00013 2.72923 R7 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R8 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R9 2.85317 0.00004 0.00000 0.00011 0.00011 2.85328 R10 2.52377 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R11 2.82038 -0.00009 0.00000 -0.00025 -0.00025 2.82013 R12 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 R13 3.55215 0.00027 0.00000 0.00135 0.00135 3.55350 R14 2.04683 -0.00002 0.00000 -0.00005 -0.00005 2.04678 R15 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R16 2.04283 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R17 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R18 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R19 2.75175 -0.00019 0.00000 -0.00020 -0.00020 2.75155 R20 3.21632 -0.00001 0.00000 -0.00034 -0.00034 3.21598 A1 2.00651 0.00002 0.00000 0.00012 0.00011 2.00663 A2 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A3 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19882 A4 1.89738 -0.00014 0.00000 -0.00072 -0.00072 1.89667 A5 2.00232 0.00003 0.00000 -0.00001 -0.00001 2.00230 A6 1.86504 -0.00012 0.00000 -0.00037 -0.00037 1.86467 A7 1.99576 0.00000 0.00000 -0.00007 -0.00007 1.99569 A8 1.89070 0.00027 0.00000 0.00150 0.00150 1.89220 A9 1.80305 -0.00003 0.00000 -0.00017 -0.00017 1.80288 A10 1.96047 0.00001 0.00000 0.00009 0.00008 1.96056 A11 2.13048 0.00001 0.00000 0.00003 0.00003 2.13051 A12 2.19222 -0.00002 0.00000 -0.00010 -0.00010 2.19211 A13 1.96168 -0.00001 0.00000 -0.00007 -0.00007 1.96161 A14 2.18191 -0.00003 0.00000 -0.00002 -0.00003 2.18188 A15 2.13935 0.00004 0.00000 0.00024 0.00023 2.13958 A16 1.92828 -0.00016 0.00000 -0.00226 -0.00226 1.92601 A17 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A18 1.80783 0.00029 0.00000 0.00344 0.00343 1.81126 A19 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98858 A20 1.82999 -0.00013 0.00000 -0.00085 -0.00084 1.82915 A21 1.92217 0.00002 0.00000 0.00031 0.00031 1.92248 A22 2.02691 0.00003 0.00000 -0.00017 -0.00017 2.02673 A23 2.18517 -0.00001 0.00000 0.00012 0.00012 2.18529 A24 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A25 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A26 2.15654 0.00001 0.00000 0.00003 0.00003 2.15658 A27 1.97296 0.00001 0.00000 0.00007 0.00007 1.97302 A28 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A29 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A30 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A31 1.86507 0.00034 0.00000 0.00238 0.00238 1.86745 A32 1.69110 -0.00007 0.00000 -0.00001 -0.00001 1.69109 A33 1.94583 -0.00015 0.00000 -0.00082 -0.00082 1.94501 A34 2.03545 0.00006 0.00000 -0.00010 -0.00010 2.03535 D1 -0.92737 -0.00011 0.00000 -0.00135 -0.00135 -0.92872 D2 3.09676 -0.00001 0.00000 -0.00062 -0.00061 3.09615 D3 1.10973 0.00008 0.00000 -0.00016 -0.00016 1.10957 D4 2.23861 -0.00010 0.00000 -0.00075 -0.00075 2.23787 D5 -0.02044 0.00000 0.00000 -0.00001 -0.00001 -0.02045 D6 -2.00748 0.00009 0.00000 0.00044 0.00044 -2.00703 D7 0.03324 0.00002 0.00000 0.00144 0.00144 0.03468 D8 -3.11328 0.00001 0.00000 0.00038 0.00038 -3.11290 D9 -3.13471 0.00001 0.00000 0.00078 0.00078 -3.13392 D10 0.00196 0.00000 0.00000 -0.00028 -0.00028 0.00168 D11 0.89220 0.00004 0.00000 -0.00278 -0.00278 0.88942 D12 -2.25366 0.00008 0.00000 0.00291 0.00291 -2.25076 D13 -3.12831 -0.00004 0.00000 -0.00348 -0.00348 -3.13179 D14 0.00902 0.00000 0.00000 0.00221 0.00221 0.01122 D15 -1.12839 0.00011 0.00000 -0.00276 -0.00276 -1.13115 D16 2.00893 0.00015 0.00000 0.00293 0.00293 2.01186 D17 -1.03877 -0.00006 0.00000 -0.00079 -0.00079 -1.03957 D18 1.00275 -0.00014 0.00000 -0.00107 -0.00107 1.00168 D19 3.12587 -0.00002 0.00000 -0.00052 -0.00052 3.12534 D20 -0.02250 0.00008 0.00000 0.00566 0.00566 -0.01684 D21 3.09563 0.00011 0.00000 0.01312 0.01312 3.10875 D22 3.12355 0.00003 0.00000 -0.00027 -0.00027 3.12328 D23 -0.04151 0.00007 0.00000 0.00719 0.00719 -0.03432 D24 -3.13704 -0.00003 0.00000 -0.00359 -0.00359 -3.14063 D25 -0.00804 -0.00002 0.00000 -0.00306 -0.00306 -0.01110 D26 -0.00031 0.00001 0.00000 0.00288 0.00288 0.00257 D27 3.12869 0.00003 0.00000 0.00341 0.00341 3.13210 D28 -0.85565 -0.00014 0.00000 -0.00540 -0.00540 -0.86106 D29 -3.10738 -0.00002 0.00000 -0.00310 -0.00310 -3.11048 D30 1.09598 -0.00021 0.00000 -0.00558 -0.00558 1.09040 D31 2.30874 -0.00017 0.00000 -0.01265 -0.01265 2.29610 D32 0.05702 -0.00006 0.00000 -0.01034 -0.01034 0.04667 D33 -2.02280 -0.00024 0.00000 -0.01283 -0.01283 -2.03563 D34 -3.12586 -0.00004 0.00000 -0.00493 -0.00493 -3.13079 D35 -0.00386 0.00001 0.00000 -0.00323 -0.00323 -0.00709 D36 -0.01001 0.00000 0.00000 0.00325 0.00325 -0.00676 D37 3.11199 0.00005 0.00000 0.00495 0.00495 3.11693 D38 0.88118 0.00012 0.00000 0.00144 0.00143 0.88262 D39 -2.25582 0.00013 0.00000 0.00242 0.00242 -2.25340 D40 3.12406 -0.00003 0.00000 -0.00080 -0.00080 3.12326 D41 -0.01294 -0.00003 0.00000 0.00019 0.00019 -0.01275 D42 -1.05614 -0.00008 0.00000 -0.00112 -0.00112 -1.05726 D43 2.09004 -0.00007 0.00000 -0.00014 -0.00014 2.08990 D44 0.92416 0.00005 0.00000 0.00130 0.00130 0.92547 D45 -1.08249 0.00014 0.00000 0.00154 0.00154 -1.08094 D46 2.94663 -0.00007 0.00000 -0.00013 -0.00013 2.94651 D47 0.93999 0.00003 0.00000 0.00011 0.00011 0.94010 D48 -1.18992 -0.00010 0.00000 -0.00077 -0.00077 -1.19069 D49 3.08662 0.00000 0.00000 -0.00053 -0.00053 3.08608 D50 0.05779 0.00001 0.00000 0.00070 0.00070 0.05849 D51 -1.88296 -0.00028 0.00000 -0.00170 -0.00170 -1.88466 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.018552 0.001800 NO RMS Displacement 0.006052 0.001200 NO Predicted change in Energy=-8.458548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014416 0.173737 0.001456 2 6 0 -2.229060 0.910509 -1.303964 3 6 0 -2.984335 2.205613 -1.015768 4 6 0 -2.351978 2.997959 0.068335 5 6 0 -1.129288 2.319765 0.638288 6 6 0 -1.432824 0.897142 0.971631 7 1 0 -4.636638 3.459356 -1.499692 8 1 0 -2.307503 -0.862753 0.072259 9 1 0 -2.667777 0.296747 -2.115971 10 6 0 -4.085427 2.547017 -1.685594 11 6 0 -2.781321 4.186858 0.498762 12 1 0 -0.668561 2.885796 1.467258 13 1 0 -1.179600 0.529254 1.958375 14 1 0 -2.297430 4.748732 1.283877 15 16 0 0.053720 2.229484 -0.820601 16 8 0 0.172298 3.578123 -1.356531 17 8 0 -0.920694 1.249039 -1.813303 18 1 0 -3.641337 4.694338 0.085565 19 1 0 -4.513619 1.947646 -2.476788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514274 0.000000 3 C 2.470629 1.526693 0.000000 4 C 2.845109 2.501152 1.484239 0.000000 5 C 2.407165 2.639668 2.487997 1.509888 0.000000 6 C 1.342685 2.410914 2.840605 2.464593 1.492350 7 H 4.463719 3.511604 2.129827 2.809140 4.262761 8 H 1.079456 2.246019 3.325173 3.860970 3.440494 9 H 2.219348 1.108391 2.225854 3.488190 3.747731 10 C 3.573189 2.503976 1.333277 2.506883 3.767071 11 C 4.115896 3.780117 2.502069 1.335322 2.496941 12 H 3.363802 3.743874 3.462785 2.191680 1.104470 13 H 2.157045 3.448127 3.861706 3.322834 2.225105 14 H 4.759756 4.629639 3.496807 2.132071 2.771502 15 S 3.029696 2.680377 3.044411 2.677340 1.880430 16 O 4.267984 3.589631 3.458936 2.956147 2.693862 17 O 2.376100 1.444248 2.410334 2.940724 2.683330 18 H 4.805182 4.271145 2.799704 2.130832 3.500641 19 H 3.941378 2.769544 2.130689 3.500500 4.614744 6 7 8 9 10 6 C 0.000000 7 H 4.789239 0.000000 8 H 2.161288 5.155243 0.000000 9 H 3.379182 3.776018 2.502516 0.000000 10 C 4.101126 1.082015 4.228190 2.694192 0.000000 11 C 3.586682 2.822283 5.089694 4.688570 3.026745 12 H 2.187348 4.987725 4.322473 4.851759 4.661569 13 H 1.083109 5.700425 2.601400 4.343848 5.078750 14 H 3.959772 3.857803 5.740809 5.613938 4.106366 15 S 2.682731 4.896245 3.991804 3.580503 4.240470 16 O 3.896719 4.812532 5.283203 4.405701 4.393141 17 O 2.853413 4.334985 3.152499 2.012652 3.422951 18 H 4.481221 2.242509 5.714941 5.013321 2.818725 19 H 4.741988 1.804194 4.388955 2.502557 1.081009 11 12 13 14 15 11 C 0.000000 12 H 2.663551 0.000000 13 H 4.251358 2.460822 0.000000 14 H 1.079934 2.481406 4.416842 0.000000 15 S 3.689105 2.487315 3.483470 4.037741 0.000000 16 O 3.540697 3.026573 4.702322 3.800215 1.456060 17 O 4.175926 3.674864 3.848464 4.871938 1.701826 18 H 1.080692 3.743968 5.188014 1.801387 4.533221 19 H 4.107167 5.587494 5.726970 5.186538 4.866516 16 17 18 19 16 O 0.000000 17 O 2.613026 0.000000 18 H 4.227220 4.783062 0.000000 19 H 5.086378 3.719862 3.856274 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160788 -1.913932 0.853687 2 6 0 -0.478277 -1.396682 -0.533641 3 6 0 -1.382136 -0.173145 -0.404078 4 6 0 -0.838558 0.831785 0.543343 5 6 0 0.463940 0.389667 1.166072 6 6 0 0.339495 -0.998661 1.699145 7 1 0 -3.180055 0.795699 -1.008225 8 1 0 -0.324811 -2.957920 1.073712 9 1 0 -0.848292 -2.165177 -1.241479 10 6 0 -2.524122 -0.061567 -1.083082 11 6 0 -1.404392 2.009440 0.819106 12 1 0 0.861799 1.116213 1.896615 13 1 0 0.646787 -1.192992 2.719406 14 1 0 -0.983536 2.728553 1.506139 15 16 0 1.632483 0.238635 -0.299437 16 8 0 1.580050 1.504064 -1.017804 17 8 0 0.773326 -0.979169 -1.121029 18 1 0 -2.324388 2.348643 0.364745 19 1 0 -2.885204 -0.811768 -1.772575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590966 1.1216370 0.9666509 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8239079327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA ALT EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002472 0.002400 -0.001694 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323534981881E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034617 -0.000037323 0.000044090 2 6 0.000056402 0.000081524 -0.000114572 3 6 -0.000010020 -0.000116557 0.000074053 4 6 0.000048754 0.000003335 0.000069535 5 6 0.000142972 0.000208720 -0.000239502 6 6 -0.000096810 -0.000112701 0.000001443 7 1 0.000018166 0.000020795 -0.000028403 8 1 -0.000009173 0.000000444 0.000005689 9 1 -0.000005865 0.000009828 -0.000018882 10 6 -0.000033445 0.000004405 -0.000020381 11 6 -0.000119489 -0.000049551 0.000151737 12 1 0.000053930 0.000039390 -0.000082953 13 1 -0.000000640 -0.000010484 -0.000008099 14 1 0.000014232 0.000013653 -0.000029116 15 16 -0.000006917 0.000153289 0.000228450 16 8 -0.000045938 -0.000235041 -0.000011104 17 8 -0.000068091 -0.000001972 0.000020800 18 1 0.000017017 0.000017914 -0.000016938 19 1 0.000010299 0.000010332 -0.000025848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239502 RMS 0.000083101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217354 RMS 0.000049371 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.05D-05 DEPred=-8.46D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 5.0454D-01 9.3653D-02 Trust test= 1.25D+00 RLast= 3.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00621 0.01205 0.01260 0.01297 0.01767 Eigenvalues --- 0.01908 0.02069 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04954 0.05274 0.05362 0.07037 Eigenvalues --- 0.07719 0.08237 0.10419 0.11297 0.12098 Eigenvalues --- 0.13441 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18329 0.20706 0.22694 Eigenvalues --- 0.24997 0.25030 0.28308 0.28580 0.29780 Eigenvalues --- 0.31334 0.32099 0.32773 0.33196 0.34137 Eigenvalues --- 0.35618 0.35753 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37462 0.51662 0.58398 0.59018 Eigenvalues --- 0.93067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.68913011D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32929 -0.32929 Iteration 1 RMS(Cart)= 0.00503990 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86156 0.00003 -0.00004 0.00029 0.00026 2.86182 R2 2.53731 -0.00002 0.00003 0.00004 0.00006 2.53737 R3 2.03988 0.00000 -0.00002 0.00001 0.00000 2.03987 R4 2.88503 -0.00002 0.00005 -0.00003 0.00003 2.88506 R5 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R6 2.72923 -0.00007 -0.00004 -0.00039 -0.00043 2.72880 R7 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R9 2.85328 -0.00004 0.00004 -0.00022 -0.00018 2.85309 R10 2.52339 0.00005 -0.00012 0.00014 0.00002 2.52341 R11 2.82013 0.00015 -0.00008 0.00063 0.00054 2.82068 R12 2.08715 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R13 3.55350 -0.00018 0.00044 -0.00115 -0.00071 3.55279 R14 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R15 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R16 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R17 2.04078 -0.00001 -0.00004 -0.00002 -0.00006 2.04072 R18 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R19 2.75155 -0.00022 -0.00007 -0.00029 -0.00036 2.75120 R20 3.21598 0.00002 -0.00011 -0.00009 -0.00020 3.21579 A1 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00657 A2 2.07744 0.00001 -0.00004 0.00006 0.00003 2.07747 A3 2.19882 0.00001 -0.00001 0.00002 0.00001 2.19883 A4 1.89667 -0.00002 -0.00024 0.00009 -0.00015 1.89652 A5 2.00230 0.00002 0.00000 0.00032 0.00031 2.00261 A6 1.86467 -0.00005 -0.00012 -0.00037 -0.00049 1.86418 A7 1.99569 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A8 1.89220 0.00006 0.00049 0.00006 0.00055 1.89276 A9 1.80288 0.00001 -0.00006 -0.00011 -0.00016 1.80272 A10 1.96056 0.00002 0.00003 0.00020 0.00023 1.96079 A11 2.13051 -0.00002 0.00001 -0.00018 -0.00017 2.13034 A12 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A13 1.96161 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A14 2.18188 0.00002 -0.00001 0.00014 0.00013 2.18201 A15 2.13958 0.00000 0.00008 0.00005 0.00012 2.13970 A16 1.92601 -0.00007 -0.00075 -0.00112 -0.00187 1.92414 A17 1.97244 -0.00002 -0.00002 0.00001 -0.00001 1.97243 A18 1.81126 0.00013 0.00113 0.00155 0.00268 1.81394 A19 1.98858 0.00006 -0.00008 0.00074 0.00065 1.98924 A20 1.82915 -0.00006 -0.00028 -0.00015 -0.00043 1.82872 A21 1.92248 -0.00004 0.00010 -0.00096 -0.00086 1.92161 A22 2.02673 0.00002 -0.00006 -0.00002 -0.00008 2.02665 A23 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A24 2.07115 0.00000 0.00002 0.00011 0.00013 2.07127 A25 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A26 2.15658 0.00000 0.00001 0.00000 0.00001 2.15659 A27 1.97302 0.00000 0.00002 -0.00005 -0.00003 1.97300 A28 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A29 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A30 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 A31 1.86745 0.00006 0.00078 0.00035 0.00113 1.86858 A32 1.69109 0.00002 0.00000 0.00023 0.00022 1.69131 A33 1.94501 -0.00010 -0.00027 -0.00115 -0.00142 1.94359 A34 2.03535 0.00002 -0.00003 -0.00004 -0.00008 2.03527 D1 -0.92872 -0.00003 -0.00045 -0.00021 -0.00066 -0.92938 D2 3.09615 -0.00001 -0.00020 -0.00048 -0.00068 3.09546 D3 1.10957 0.00001 -0.00005 -0.00029 -0.00034 1.10922 D4 2.23787 -0.00002 -0.00025 0.00002 -0.00023 2.23764 D5 -0.02045 0.00000 0.00000 -0.00025 -0.00025 -0.02071 D6 -2.00703 0.00001 0.00015 -0.00006 0.00009 -2.00694 D7 0.03468 0.00000 0.00047 0.00066 0.00113 0.03581 D8 -3.11290 0.00001 0.00012 0.00052 0.00065 -3.11225 D9 -3.13392 -0.00001 0.00026 0.00041 0.00067 -3.13326 D10 0.00168 0.00001 -0.00009 0.00027 0.00018 0.00187 D11 0.88942 0.00002 -0.00092 -0.00222 -0.00314 0.88628 D12 -2.25076 -0.00001 0.00096 -0.00465 -0.00369 -2.25445 D13 -3.13179 0.00002 -0.00115 -0.00175 -0.00290 -3.13468 D14 0.01122 -0.00002 0.00073 -0.00418 -0.00345 0.00777 D15 -1.13115 0.00006 -0.00091 -0.00187 -0.00278 -1.13393 D16 2.01186 0.00003 0.00096 -0.00430 -0.00334 2.00852 D17 -1.03957 -0.00002 -0.00026 -0.00089 -0.00115 -1.04072 D18 1.00168 -0.00005 -0.00035 -0.00095 -0.00130 1.00038 D19 3.12534 -0.00002 -0.00017 -0.00103 -0.00120 3.12414 D20 -0.01684 0.00005 0.00186 0.00385 0.00572 -0.01112 D21 3.10875 0.00003 0.00432 0.00471 0.00903 3.11778 D22 3.12328 0.00009 -0.00009 0.00639 0.00630 3.12958 D23 -0.03432 0.00006 0.00237 0.00724 0.00961 -0.02471 D24 -3.14063 0.00005 -0.00118 0.00291 0.00173 -3.13890 D25 -0.01110 0.00000 -0.00101 0.00030 -0.00071 -0.01181 D26 0.00257 0.00001 0.00095 0.00015 0.00110 0.00367 D27 3.13210 -0.00004 0.00112 -0.00247 -0.00135 3.13076 D28 -0.86106 -0.00005 -0.00178 -0.00326 -0.00503 -0.86609 D29 -3.11048 -0.00007 -0.00102 -0.00331 -0.00433 -3.11481 D30 1.09040 -0.00009 -0.00184 -0.00312 -0.00496 1.08544 D31 2.29610 -0.00003 -0.00416 -0.00409 -0.00825 2.28785 D32 0.04667 -0.00005 -0.00341 -0.00415 -0.00755 0.03912 D33 -2.03563 -0.00007 -0.00422 -0.00396 -0.00818 -2.04381 D34 -3.13079 0.00004 -0.00162 0.00092 -0.00071 -3.13150 D35 -0.00709 -0.00001 -0.00106 -0.00168 -0.00274 -0.00983 D36 -0.00676 0.00002 0.00107 0.00185 0.00292 -0.00384 D37 3.11693 -0.00004 0.00163 -0.00074 0.00089 3.11782 D38 0.88262 0.00005 0.00047 0.00081 0.00128 0.88390 D39 -2.25340 0.00004 0.00080 0.00094 0.00174 -2.25167 D40 3.12326 0.00002 -0.00026 0.00046 0.00020 3.12347 D41 -0.01275 0.00001 0.00006 0.00059 0.00065 -0.01210 D42 -1.05726 -0.00003 -0.00037 -0.00041 -0.00078 -1.05804 D43 2.08990 -0.00004 -0.00005 -0.00028 -0.00033 2.08958 D44 0.92547 -0.00002 0.00043 -0.00084 -0.00041 0.92506 D45 -1.08094 0.00006 0.00051 0.00022 0.00073 -1.08021 D46 2.94651 -0.00007 -0.00004 -0.00151 -0.00155 2.94496 D47 0.94010 0.00002 0.00004 -0.00045 -0.00041 0.93969 D48 -1.19069 -0.00005 -0.00025 -0.00125 -0.00150 -1.19220 D49 3.08608 0.00003 -0.00018 -0.00019 -0.00037 3.08572 D50 0.05849 -0.00002 0.00023 0.00093 0.00117 0.05965 D51 -1.88466 -0.00007 -0.00056 0.00076 0.00020 -1.88446 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.016291 0.001800 NO RMS Displacement 0.005040 0.001200 NO Predicted change in Energy=-2.740759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015297 0.175158 0.003744 2 6 0 -2.229869 0.909874 -1.303003 3 6 0 -2.983484 2.206335 -1.016493 4 6 0 -2.352117 2.998034 0.068827 5 6 0 -1.127251 2.321596 0.635929 6 6 0 -1.431561 0.899477 0.971993 7 1 0 -4.631514 3.463688 -1.505653 8 1 0 -2.309730 -0.860801 0.076694 9 1 0 -2.669746 0.295405 -2.113872 10 6 0 -4.082292 2.549670 -1.689132 11 6 0 -2.786124 4.183227 0.504786 12 1 0 -0.664555 2.889011 1.462799 13 1 0 -1.177567 0.532880 1.959003 14 1 0 -2.303198 4.744293 1.291032 15 16 0 0.054242 2.227240 -0.823448 16 8 0 0.173041 3.573563 -1.364612 17 8 0 -0.921307 1.245222 -1.813296 18 1 0 -3.648316 4.689107 0.094186 19 1 0 -4.509143 1.951382 -2.481889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514410 0.000000 3 C 2.470618 1.526707 0.000000 4 C 2.843645 2.501454 1.484362 0.000000 5 C 2.407381 2.639732 2.487847 1.509791 0.000000 6 C 1.342719 2.411019 2.840849 2.463143 1.492638 7 H 4.465121 3.511542 2.129840 2.809176 4.262699 8 H 1.079455 2.246159 3.325105 3.859076 3.440734 9 H 2.219699 1.108410 2.225831 3.488447 3.747819 10 C 3.574439 2.503897 1.333305 2.506982 3.766988 11 C 4.112158 3.780524 2.502268 1.335330 2.496944 12 H 3.364275 3.743909 3.462711 2.191554 1.104428 13 H 2.157034 3.448209 3.862041 3.321041 2.225435 14 H 4.755733 4.630029 3.496955 2.132041 2.771547 15 S 3.029567 2.680035 3.043925 2.679709 1.880056 16 O 4.267362 3.587898 3.457477 2.960136 2.694502 17 O 2.375602 1.444020 2.410644 2.943120 2.683225 18 H 4.801111 4.271619 2.799958 2.130845 3.500623 19 H 3.943680 2.769404 2.130732 3.500627 4.614654 6 7 8 9 10 6 C 0.000000 7 H 4.790992 0.000000 8 H 2.161324 5.157102 0.000000 9 H 3.379434 3.775775 2.502999 0.000000 10 C 4.102573 1.082006 4.229827 2.693956 0.000000 11 C 3.582756 2.822245 5.084529 4.688931 3.026853 12 H 2.188020 4.987857 4.323075 4.851820 4.661625 13 H 1.083095 5.702913 2.601390 4.344112 5.080725 14 H 3.955269 3.857778 5.735132 5.614298 4.106450 15 S 2.682195 4.893926 3.991818 3.580124 4.238430 16 O 3.896820 4.807881 5.282527 4.403311 4.388797 17 O 2.852672 4.333806 3.152001 2.012347 3.421817 18 H 4.477259 2.242279 5.709080 5.013754 2.818821 19 H 4.744188 1.804184 4.392282 2.502214 1.081024 11 12 13 14 15 11 C 0.000000 12 H 2.663426 0.000000 13 H 4.245849 2.461859 0.000000 14 H 1.079905 2.481275 4.410128 0.000000 15 S 3.695642 2.486269 3.482849 4.045257 0.000000 16 O 3.552886 3.027281 4.702798 3.815078 1.455870 17 O 4.181259 3.674338 3.847511 4.877497 1.701720 18 H 1.080686 3.743832 5.182312 1.801341 4.540019 19 H 4.107329 5.587536 5.730014 5.186663 4.863229 16 17 18 19 16 O 0.000000 17 O 2.611529 0.000000 18 H 4.239729 4.789093 0.000000 19 H 5.079628 3.717290 3.856465 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153958 -1.910833 0.859448 2 6 0 -0.470261 -1.399863 -0.530624 3 6 0 -1.379591 -0.179709 -0.407432 4 6 0 -0.844836 0.829166 0.541008 5 6 0 0.460300 0.396749 1.164789 6 6 0 0.341142 -0.990541 1.702557 7 1 0 -3.177379 0.781712 -1.023748 8 1 0 -0.314305 -2.954659 1.082918 9 1 0 -0.835307 -2.172228 -1.236858 10 6 0 -2.518372 -0.073676 -1.092733 11 6 0 -1.421859 2.000773 0.819376 12 1 0 0.854065 1.127984 1.892804 13 1 0 0.647392 -1.180072 2.724018 14 1 0 -1.007550 2.722564 1.507534 15 16 0 1.632505 0.245284 -0.297266 16 8 0 1.575602 1.506202 -1.022803 17 8 0 0.781201 -0.979826 -1.115948 18 1 0 -2.344409 2.332749 0.364870 19 1 0 -2.872400 -0.825979 -1.783614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590294 1.1201484 0.9672540 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8102970653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA ALT EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001198 0.001085 -0.002469 Ang= 0.34 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) = -0.323570154682E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073052 -0.000022455 0.000039792 2 6 -0.000022868 0.000008669 0.000000991 3 6 0.000007844 -0.000048490 0.000050793 4 6 -0.000044724 -0.000010072 0.000021826 5 6 0.000132093 0.000043653 -0.000185398 6 6 -0.000077094 -0.000089451 0.000002791 7 1 -0.000019206 -0.000000629 0.000015052 8 1 -0.000005956 0.000005499 0.000004629 9 1 -0.000026167 -0.000007604 0.000012846 10 6 0.000090749 0.000077321 -0.000106196 11 6 0.000014798 0.000014346 -0.000021991 12 1 0.000035584 0.000012757 -0.000021212 13 1 -0.000001313 0.000007892 -0.000007406 14 1 -0.000006982 -0.000001216 0.000005383 15 16 -0.000010752 0.000075702 0.000226194 16 8 -0.000044799 -0.000038155 -0.000003107 17 8 -0.000058702 0.000002677 -0.000074112 18 1 -0.000015464 -0.000009940 0.000020378 19 1 -0.000020093 -0.000020505 0.000018747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226194 RMS 0.000056924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187588 RMS 0.000027348 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.52D-06 DEPred=-2.74D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5404D-02 Trust test= 1.28D+00 RLast= 2.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00372 0.01211 0.01284 0.01400 0.01768 Eigenvalues --- 0.01908 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03270 0.04951 0.05275 0.05329 0.07002 Eigenvalues --- 0.07811 0.08421 0.10467 0.11248 0.12634 Eigenvalues --- 0.13545 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18485 0.20727 0.23284 Eigenvalues --- 0.24998 0.25031 0.28359 0.28665 0.29798 Eigenvalues --- 0.31387 0.32221 0.32773 0.33205 0.34106 Eigenvalues --- 0.35618 0.35764 0.35873 0.35910 0.35999 Eigenvalues --- 0.36059 0.37427 0.51630 0.58401 0.59018 Eigenvalues --- 0.92991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.65358517D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39789 -0.39990 0.00200 Iteration 1 RMS(Cart)= 0.00406204 RMS(Int)= 0.00000393 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86182 0.00003 0.00010 0.00012 0.00023 2.86205 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.03987 0.00000 0.00000 -0.00002 -0.00002 2.03985 R4 2.88506 -0.00002 0.00001 -0.00002 -0.00001 2.88505 R5 2.09459 0.00001 0.00001 0.00001 0.00003 2.09462 R6 2.72880 0.00000 -0.00017 -0.00002 -0.00019 2.72861 R7 2.80504 -0.00002 0.00009 -0.00011 -0.00001 2.80502 R8 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R9 2.85309 0.00001 -0.00007 0.00005 -0.00002 2.85307 R10 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52336 R11 2.82068 0.00009 0.00022 0.00012 0.00033 2.82101 R12 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R13 3.55279 -0.00019 -0.00028 -0.00072 -0.00101 3.55178 R14 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R15 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R16 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R17 2.04072 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R18 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R19 2.75120 -0.00004 -0.00014 -0.00003 -0.00017 2.75102 R20 3.21579 0.00007 -0.00008 0.00029 0.00021 3.21599 A1 2.00657 -0.00001 -0.00002 0.00003 0.00001 2.00658 A2 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A3 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A4 1.89652 0.00003 -0.00006 0.00053 0.00047 1.89699 A5 2.00261 0.00000 0.00012 -0.00015 -0.00002 2.00259 A6 1.86418 0.00000 -0.00019 -0.00008 -0.00027 1.86392 A7 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A8 1.89276 -0.00004 0.00022 -0.00056 -0.00035 1.89241 A9 1.80272 0.00002 -0.00006 0.00028 0.00021 1.80293 A10 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A11 2.13034 0.00000 -0.00007 -0.00002 -0.00009 2.13026 A12 2.19206 -0.00001 -0.00002 -0.00009 -0.00011 2.19195 A13 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A14 2.18201 0.00000 0.00005 0.00001 0.00007 2.18207 A15 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A16 1.92414 -0.00001 -0.00074 -0.00044 -0.00118 1.92296 A17 1.97243 0.00000 0.00000 0.00006 0.00006 1.97249 A18 1.81394 0.00001 0.00106 0.00042 0.00148 1.81542 A19 1.98924 0.00001 0.00026 0.00001 0.00027 1.98950 A20 1.82872 0.00002 -0.00017 0.00030 0.00013 1.82885 A21 1.92161 -0.00003 -0.00034 -0.00029 -0.00064 1.92098 A22 2.02665 0.00001 -0.00003 -0.00009 -0.00012 2.02653 A23 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A24 2.07127 -0.00001 0.00005 -0.00002 0.00003 2.07131 A25 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A26 2.15659 0.00000 0.00000 -0.00002 -0.00001 2.15657 A27 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A28 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A29 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A30 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A31 1.86858 -0.00003 0.00045 -0.00006 0.00039 1.86897 A32 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A33 1.94359 -0.00003 -0.00056 -0.00053 -0.00109 1.94250 A34 2.03527 -0.00002 -0.00003 -0.00026 -0.00029 2.03498 D1 -0.92938 0.00002 -0.00026 0.00044 0.00018 -0.92920 D2 3.09546 0.00001 -0.00027 0.00022 -0.00005 3.09541 D3 1.10922 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D4 2.23764 0.00001 -0.00009 0.00019 0.00011 2.23774 D5 -0.02071 0.00000 -0.00010 -0.00002 -0.00012 -0.02083 D6 -2.00694 -0.00002 0.00003 -0.00024 -0.00020 -2.00715 D7 0.03581 -0.00002 0.00045 0.00013 0.00057 0.03638 D8 -3.11225 -0.00001 0.00026 -0.00007 0.00019 -3.11206 D9 -3.13326 0.00000 0.00026 0.00039 0.00066 -3.13260 D10 0.00187 0.00000 0.00007 0.00020 0.00027 0.00214 D11 0.88628 -0.00002 -0.00124 -0.00208 -0.00332 0.88296 D12 -2.25445 -0.00003 -0.00147 -0.00321 -0.00468 -2.25913 D13 -3.13468 -0.00001 -0.00115 -0.00190 -0.00304 -3.13772 D14 0.00777 -0.00002 -0.00138 -0.00302 -0.00440 0.00337 D15 -1.13393 -0.00002 -0.00110 -0.00197 -0.00307 -1.13700 D16 2.00852 -0.00003 -0.00133 -0.00310 -0.00443 2.00409 D17 -1.04072 0.00000 -0.00046 -0.00058 -0.00104 -1.04176 D18 1.00038 0.00002 -0.00052 -0.00028 -0.00080 0.99958 D19 3.12414 0.00000 -0.00048 -0.00051 -0.00099 3.12315 D20 -0.01112 0.00003 0.00226 0.00281 0.00508 -0.00604 D21 3.11778 0.00002 0.00357 0.00288 0.00645 3.12422 D22 3.12958 0.00004 0.00251 0.00399 0.00649 3.13607 D23 -0.02471 0.00003 0.00381 0.00405 0.00786 -0.01685 D24 -3.13890 -0.00001 0.00070 -0.00045 0.00024 -3.13866 D25 -0.01181 0.00004 -0.00028 0.00212 0.00184 -0.00997 D26 0.00367 -0.00002 0.00043 -0.00174 -0.00130 0.00237 D27 3.13076 0.00002 -0.00054 0.00084 0.00030 3.13105 D28 -0.86609 -0.00001 -0.00199 -0.00213 -0.00412 -0.87020 D29 -3.11481 -0.00002 -0.00172 -0.00181 -0.00353 -3.11834 D30 1.08544 0.00001 -0.00196 -0.00176 -0.00372 1.08171 D31 2.28785 0.00000 -0.00326 -0.00219 -0.00545 2.28240 D32 0.03912 -0.00001 -0.00298 -0.00188 -0.00486 0.03426 D33 -2.04381 0.00002 -0.00323 -0.00182 -0.00505 -2.04887 D34 -3.13150 0.00000 -0.00027 -0.00067 -0.00094 -3.13244 D35 -0.00983 0.00003 -0.00108 0.00130 0.00022 -0.00961 D36 -0.00384 -0.00001 0.00116 -0.00059 0.00056 -0.00328 D37 3.11782 0.00002 0.00034 0.00138 0.00172 3.11955 D38 0.88390 0.00001 0.00051 0.00046 0.00097 0.88487 D39 -2.25167 0.00000 0.00069 0.00064 0.00133 -2.25034 D40 3.12347 0.00001 0.00008 0.00018 0.00026 3.12372 D41 -0.01210 0.00000 0.00026 0.00036 0.00062 -0.01148 D42 -1.05804 -0.00001 -0.00031 0.00002 -0.00029 -1.05833 D43 2.08958 -0.00001 -0.00013 0.00020 0.00007 2.08965 D44 0.92506 -0.00003 -0.00016 -0.00080 -0.00097 0.92409 D45 -1.08021 0.00000 0.00029 -0.00027 0.00002 -1.08019 D46 2.94496 -0.00003 -0.00062 -0.00100 -0.00162 2.94334 D47 0.93969 0.00000 -0.00017 -0.00046 -0.00063 0.93906 D48 -1.19220 -0.00002 -0.00060 -0.00097 -0.00157 -1.19377 D49 3.08572 0.00001 -0.00014 -0.00044 -0.00058 3.08514 D50 0.05965 -0.00002 0.00046 0.00074 0.00120 0.06086 D51 -1.88446 0.00002 0.00008 0.00090 0.00098 -1.88348 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012765 0.001800 NO RMS Displacement 0.004062 0.001200 NO Predicted change in Energy=-1.014154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015625 0.175823 0.005828 2 6 0 -2.230852 0.908998 -1.301815 3 6 0 -2.982736 2.206834 -1.017004 4 6 0 -2.352301 2.997805 0.069377 5 6 0 -1.125704 2.322626 0.634202 6 6 0 -1.430267 0.900896 0.972460 7 1 0 -4.626640 3.467740 -1.510945 8 1 0 -2.311000 -0.859731 0.080531 9 1 0 -2.672076 0.293783 -2.111404 10 6 0 -4.078741 2.552621 -1.692944 11 6 0 -2.789273 4.180563 0.508902 12 1 0 -0.661378 2.891003 1.459498 13 1 0 -1.175444 0.535459 1.959655 14 1 0 -2.307429 4.740742 1.296420 15 16 0 0.053859 2.226186 -0.825912 16 8 0 0.171131 3.571149 -1.370530 17 8 0 -0.922429 1.242393 -1.813455 18 1 0 -3.653687 4.684767 0.100941 19 1 0 -4.505196 1.954703 -2.486208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514529 0.000000 3 C 2.471132 1.526704 0.000000 4 C 2.842705 2.501606 1.484354 0.000000 5 C 2.407400 2.639670 2.487661 1.509779 0.000000 6 C 1.342666 2.411084 2.841408 2.462261 1.492814 7 H 4.467070 3.511509 2.129855 2.809070 4.262569 8 H 1.079444 2.246265 3.325602 3.857773 3.440766 9 H 2.219800 1.108423 2.225755 3.488524 3.747775 10 C 3.576513 2.503831 1.333300 2.506902 3.766820 11 C 4.109691 3.780697 2.502284 1.335307 2.497017 12 H 3.364423 3.743854 3.462636 2.191589 1.104430 13 H 2.157008 3.448276 3.862680 3.319833 2.225593 14 H 4.752817 4.630222 3.496951 2.132013 2.771696 15 S 3.029611 2.679809 3.042664 2.680773 1.879522 16 O 4.266673 3.586264 3.454448 2.961378 2.694353 17 O 2.375382 1.443918 2.410258 2.944666 2.683141 18 H 4.798216 4.271840 2.800023 2.130832 3.500682 19 H 3.946216 2.769282 2.130731 3.500577 4.614466 6 7 8 9 10 6 C 0.000000 7 H 4.792993 0.000000 8 H 2.161258 5.159650 0.000000 9 H 3.379480 3.775563 2.503107 0.000000 10 C 4.104508 1.082016 4.232525 2.693727 0.000000 11 C 3.580223 2.822024 5.081025 4.689008 3.026722 12 H 2.188361 4.987931 4.323286 4.851783 4.661626 13 H 1.083067 5.705619 2.601375 4.344172 5.083262 14 H 3.952061 3.857535 5.730942 5.614417 4.106302 15 S 2.682008 4.890583 3.992127 3.580139 4.235173 16 O 3.896707 4.800939 5.281974 4.401573 4.382095 17 O 2.852340 4.331842 3.151863 2.012436 3.419579 18 H 4.474463 2.241868 5.704795 5.013858 2.818642 19 H 4.746375 1.804209 4.395871 2.501892 1.081036 11 12 13 14 15 11 C 0.000000 12 H 2.663557 0.000000 13 H 4.242159 2.462317 0.000000 14 H 1.079888 2.481455 4.405188 0.000000 15 S 3.699286 2.485286 3.482690 4.050058 0.000000 16 O 3.559163 3.027330 4.703064 3.824112 1.455778 17 O 4.184649 3.674001 3.847094 4.881393 1.701831 18 H 1.080678 3.743952 5.178152 1.801309 4.544181 19 H 4.107254 5.587503 5.732992 5.186567 4.859555 16 17 18 19 16 O 0.000000 17 O 2.610586 0.000000 18 H 4.246716 4.793185 0.000000 19 H 5.072048 3.714323 3.856380 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146593 -1.909784 0.862537 2 6 0 -0.463802 -1.402451 -0.528790 3 6 0 -1.377403 -0.185140 -0.409157 4 6 0 -0.849437 0.825816 0.540858 5 6 0 0.458365 0.400771 1.164094 6 6 0 0.344592 -0.986223 1.704276 7 1 0 -3.175171 0.771109 -1.033577 8 1 0 -0.303399 -2.953744 1.087832 9 1 0 -0.825537 -2.177446 -1.233865 10 6 0 -2.513283 -0.082289 -1.099728 11 6 0 -1.434848 1.992564 0.821993 12 1 0 0.849229 1.134984 1.890676 13 1 0 0.650986 -1.172737 2.726219 14 1 0 -1.025771 2.715652 1.511890 15 16 0 1.631614 0.251858 -0.296698 16 8 0 1.568522 1.510248 -1.025918 17 8 0 0.786616 -0.978948 -1.113596 18 1 0 -2.360266 2.318569 0.369016 19 1 0 -2.862543 -0.836100 -1.791411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584647 1.1196794 0.9681540 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8157030902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA ALT EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000408 0.000471 -0.002193 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) = -0.323582811338E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020781 -0.000013604 -0.000028836 2 6 -0.000038720 -0.000028754 0.000055079 3 6 0.000016108 -0.000028755 0.000015440 4 6 -0.000027312 0.000010549 -0.000022780 5 6 0.000093311 -0.000026800 -0.000078539 6 6 -0.000032677 -0.000028261 0.000038615 7 1 0.000007014 0.000018772 -0.000014588 8 1 0.000001952 -0.000002564 -0.000005756 9 1 -0.000017663 -0.000011720 0.000024849 10 6 -0.000007432 0.000012911 -0.000021405 11 6 -0.000008908 0.000002873 0.000018079 12 1 0.000009615 0.000004396 0.000018637 13 1 0.000003361 0.000010408 0.000000013 14 1 0.000009747 0.000012061 -0.000008472 15 16 -0.000003694 -0.000000598 0.000130699 16 8 -0.000011855 0.000081832 -0.000013331 17 8 -0.000017789 -0.000017191 -0.000098668 18 1 0.000000376 0.000003895 -0.000001087 19 1 0.000003785 0.000000551 -0.000007950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130699 RMS 0.000034214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087262 RMS 0.000022052 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.27D-06 DEPred=-1.01D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1277D-02 Trust test= 1.25D+00 RLast= 2.04D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00264 0.01207 0.01291 0.01380 0.01767 Eigenvalues --- 0.01916 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03568 0.04956 0.05273 0.05341 0.06948 Eigenvalues --- 0.07977 0.08379 0.10615 0.11390 0.12926 Eigenvalues --- 0.14136 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16049 0.18227 0.20717 0.22140 Eigenvalues --- 0.25007 0.25044 0.28275 0.28635 0.29773 Eigenvalues --- 0.31236 0.32346 0.32781 0.33249 0.33768 Eigenvalues --- 0.35618 0.35753 0.35872 0.35910 0.35999 Eigenvalues --- 0.36061 0.37566 0.51917 0.58396 0.59058 Eigenvalues --- 0.94212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.32847308D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37097 -0.24623 -0.28503 0.16030 Iteration 1 RMS(Cart)= 0.00245597 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 0.00000 0.00013 -0.00013 0.00001 2.86205 R2 2.53727 0.00003 -0.00004 0.00001 -0.00003 2.53724 R3 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R4 2.88505 0.00000 -0.00002 0.00006 0.00003 2.88508 R5 2.09462 0.00000 0.00002 -0.00003 -0.00001 2.09460 R6 2.72861 0.00004 -0.00010 0.00019 0.00009 2.72869 R7 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R8 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R9 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R10 2.52336 0.00002 0.00005 -0.00005 0.00000 2.52336 R11 2.82101 0.00004 0.00023 -0.00009 0.00014 2.82115 R12 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R13 3.55178 -0.00009 -0.00068 0.00006 -0.00062 3.55116 R14 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R15 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R16 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R19 2.75102 0.00008 -0.00008 0.00013 0.00005 2.75107 R20 3.21599 0.00008 0.00011 0.00031 0.00042 3.21641 A1 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A2 2.07748 0.00000 0.00003 -0.00009 -0.00006 2.07741 A3 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A4 1.89699 0.00003 0.00027 0.00033 0.00060 1.89759 A5 2.00259 -0.00002 0.00003 -0.00031 -0.00027 2.00232 A6 1.86392 0.00002 -0.00010 0.00008 -0.00002 1.86390 A7 1.99550 0.00000 -0.00004 -0.00003 -0.00008 1.99542 A8 1.89241 -0.00005 -0.00030 -0.00030 -0.00060 1.89181 A9 1.80293 0.00001 0.00009 0.00021 0.00030 1.80323 A10 1.96098 0.00000 0.00009 0.00000 0.00008 1.96106 A11 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A12 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A13 1.96120 0.00000 -0.00009 -0.00005 -0.00014 1.96106 A14 2.18207 0.00001 0.00004 0.00004 0.00009 2.18217 A15 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A16 1.92296 0.00001 -0.00031 -0.00014 -0.00045 1.92250 A17 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A18 1.81542 -0.00003 0.00033 -0.00002 0.00032 1.81573 A19 1.98950 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A20 1.82885 0.00004 0.00013 0.00027 0.00040 1.82925 A21 1.92098 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A22 2.02653 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A23 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A24 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A25 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A26 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A27 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97301 A28 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A29 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A30 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A31 1.86897 -0.00004 -0.00010 0.00007 -0.00003 1.86895 A32 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A33 1.94250 0.00001 -0.00045 0.00007 -0.00038 1.94212 A34 2.03498 -0.00003 -0.00010 -0.00025 -0.00035 2.03464 D1 -0.92920 0.00002 0.00020 0.00033 0.00053 -0.92866 D2 3.09541 0.00001 0.00000 0.00034 0.00033 3.09575 D3 1.10910 -0.00001 -0.00006 0.00020 0.00013 1.10923 D4 2.23774 0.00001 0.00013 0.00035 0.00048 2.23822 D5 -0.02083 0.00000 -0.00008 0.00036 0.00028 -0.02055 D6 -2.00715 -0.00002 -0.00014 0.00021 0.00008 -2.00707 D7 0.03638 -0.00002 0.00012 -0.00014 -0.00001 0.03637 D8 -3.11206 -0.00001 0.00009 -0.00005 0.00004 -3.11202 D9 -3.13260 -0.00001 0.00020 -0.00016 0.00005 -3.13255 D10 0.00214 0.00000 0.00017 -0.00007 0.00010 0.00224 D11 0.88296 -0.00002 -0.00118 -0.00092 -0.00210 0.88086 D12 -2.25913 -0.00002 -0.00266 -0.00141 -0.00408 -2.26321 D13 -3.13772 -0.00001 -0.00093 -0.00108 -0.00202 -3.13974 D14 0.00337 -0.00002 -0.00242 -0.00157 -0.00399 -0.00062 D15 -1.13700 -0.00003 -0.00104 -0.00104 -0.00208 -1.13908 D16 2.00409 -0.00004 -0.00253 -0.00152 -0.00405 2.00003 D17 -1.04176 0.00001 -0.00040 -0.00026 -0.00066 -1.04242 D18 0.99958 0.00003 -0.00029 0.00002 -0.00027 0.99931 D19 3.12315 0.00001 -0.00044 -0.00005 -0.00049 3.12266 D20 -0.00604 0.00001 0.00169 0.00113 0.00282 -0.00322 D21 3.12422 0.00001 0.00141 0.00132 0.00274 3.12696 D22 3.13607 0.00002 0.00324 0.00164 0.00488 3.14095 D23 -0.01685 0.00002 0.00296 0.00183 0.00480 -0.01205 D24 -3.13866 0.00002 0.00088 0.00091 0.00179 -3.13687 D25 -0.00997 0.00000 0.00109 0.00007 0.00115 -0.00881 D26 0.00237 0.00002 -0.00081 0.00035 -0.00046 0.00191 D27 3.13105 -0.00001 -0.00060 -0.00049 -0.00109 3.12996 D28 -0.87020 0.00001 -0.00129 -0.00084 -0.00212 -0.87233 D29 -3.11834 0.00001 -0.00135 -0.00033 -0.00168 -3.12003 D30 1.08171 0.00004 -0.00111 -0.00060 -0.00170 1.08001 D31 2.28240 0.00001 -0.00102 -0.00102 -0.00205 2.28035 D32 0.03426 0.00001 -0.00109 -0.00052 -0.00161 0.03265 D33 -2.04887 0.00004 -0.00084 -0.00079 -0.00162 -2.05049 D34 -3.13244 0.00002 0.00035 0.00019 0.00055 -3.13189 D35 -0.00961 0.00000 0.00026 0.00004 0.00030 -0.00932 D36 -0.00328 0.00001 0.00005 0.00041 0.00046 -0.00282 D37 3.11955 0.00000 -0.00004 0.00025 0.00021 3.11975 D38 0.88487 -0.00001 0.00029 0.00027 0.00056 0.88543 D39 -2.25034 -0.00001 0.00032 0.00019 0.00051 -2.24983 D40 3.12372 0.00000 0.00025 -0.00010 0.00015 3.12388 D41 -0.01148 0.00000 0.00028 -0.00018 0.00010 -0.01138 D42 -1.05833 0.00001 -0.00002 0.00021 0.00019 -1.05814 D43 2.08965 0.00000 0.00001 0.00013 0.00014 2.08979 D44 0.92409 -0.00001 -0.00062 -0.00012 -0.00074 0.92335 D45 -1.08019 -0.00002 -0.00015 -0.00024 -0.00038 -1.08057 D46 2.94334 0.00000 -0.00077 -0.00018 -0.00096 2.94238 D47 0.93906 -0.00001 -0.00030 -0.00029 -0.00060 0.93846 D48 -1.19377 0.00001 -0.00065 -0.00023 -0.00087 -1.19464 D49 3.08514 0.00000 -0.00018 -0.00034 -0.00051 3.08462 D50 0.06086 0.00000 0.00048 0.00035 0.00083 0.06168 D51 -1.88348 0.00003 0.00066 0.00023 0.00089 -1.88258 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007749 0.001800 NO RMS Displacement 0.002456 0.001200 NO Predicted change in Energy=-3.477602D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015428 0.175673 0.007167 2 6 0 -2.231815 0.908130 -1.300690 3 6 0 -2.982807 2.206688 -1.016732 4 6 0 -2.352768 2.997305 0.070151 5 6 0 -1.125027 2.322840 0.633527 6 6 0 -1.429259 0.901229 0.972920 7 1 0 -4.622944 3.470844 -1.515045 8 1 0 -2.310779 -0.859829 0.082643 9 1 0 -2.674041 0.292314 -2.109264 10 6 0 -4.076609 2.554422 -1.695275 11 6 0 -2.790809 4.179116 0.511152 12 1 0 -0.659842 2.891654 1.458096 13 1 0 -1.173498 0.536432 1.960093 14 1 0 -2.308902 4.739230 1.298676 15 16 0 0.052817 2.226340 -0.827549 16 8 0 0.168140 3.570993 -1.373418 17 8 0 -0.923788 1.241119 -1.813734 18 1 0 -3.656141 4.682685 0.104357 19 1 0 -4.502291 1.957177 -2.489476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514532 0.000000 3 C 2.471683 1.526721 0.000000 4 C 2.842423 2.501697 1.484365 0.000000 5 C 2.407377 2.639618 2.487608 1.509849 0.000000 6 C 1.342648 2.411109 2.841910 2.461990 1.492891 7 H 4.469276 3.511546 2.129896 2.809054 4.262593 8 H 1.079442 2.246225 3.326226 3.857383 3.440765 9 H 2.219608 1.108415 2.225712 3.488559 3.747717 10 C 3.578439 2.503845 1.333320 2.506891 3.766801 11 C 4.108866 3.780820 2.502352 1.335306 2.497112 12 H 3.364426 3.743844 3.462675 2.191700 1.104473 13 H 2.157061 3.448318 3.863268 3.319405 2.225619 14 H 4.751860 4.630332 3.497003 2.132018 2.771808 15 S 3.029789 2.679755 3.041577 2.680875 1.879195 16 O 4.266401 3.585515 3.452104 2.961078 2.694067 17 O 2.375401 1.443963 2.409791 2.945368 2.683227 18 H 4.797347 4.272017 2.800139 2.130835 3.500775 19 H 3.948604 2.769255 2.130742 3.500572 4.614409 6 7 8 9 10 6 C 0.000000 7 H 4.795051 0.000000 8 H 2.161249 5.162698 0.000000 9 H 3.379366 3.775497 2.502769 0.000000 10 C 4.106188 1.082033 4.235123 2.693644 0.000000 11 C 3.579329 2.822028 5.079865 4.689078 3.026753 12 H 2.188422 4.988106 4.323319 4.851765 4.661735 13 H 1.083051 5.708418 2.601494 4.344063 5.085475 14 H 3.950967 3.857541 5.729590 5.614485 4.106327 15 S 2.682192 4.887144 3.992428 3.580364 4.232345 16 O 3.896745 4.794223 5.281793 4.401045 4.376632 17 O 2.852449 4.329508 3.151820 2.012698 3.417466 18 H 4.473569 2.241814 5.703502 5.013980 2.818683 19 H 4.748341 1.804234 4.399324 2.501766 1.081046 11 12 13 14 15 11 C 0.000000 12 H 2.663697 0.000000 13 H 4.240787 2.462299 0.000000 14 H 1.079887 2.481602 4.403422 0.000000 15 S 3.700225 2.484894 3.482899 4.051316 0.000000 16 O 3.560449 3.027296 4.703280 3.826303 1.455803 17 O 4.186011 3.674072 3.847168 4.882869 1.702052 18 H 1.080677 3.744089 5.176745 1.801291 4.545156 19 H 4.107305 5.587574 5.735682 5.186605 4.856280 16 17 18 19 16 O 0.000000 17 O 2.610460 0.000000 18 H 4.247917 4.794705 0.000000 19 H 5.065858 3.711475 3.856466 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141286 -1.910371 0.862992 2 6 0 -0.460414 -1.403899 -0.528213 3 6 0 -1.376395 -0.188306 -0.409098 4 6 0 -0.851670 0.823098 0.542251 5 6 0 0.458054 0.401685 1.164083 6 6 0 0.347995 -0.985604 1.704488 7 1 0 -3.173141 0.766769 -1.038377 8 1 0 -0.295458 -2.954704 1.088363 9 1 0 -0.820842 -2.179972 -1.232760 10 6 0 -2.510409 -0.086122 -1.102866 11 6 0 -1.441091 1.987306 0.825525 12 1 0 0.847591 1.136899 1.890431 13 1 0 0.655390 -1.171202 2.726282 14 1 0 -1.034018 2.710969 1.516003 15 16 0 1.630441 0.256252 -0.297331 16 8 0 1.562449 1.514181 -1.026957 17 8 0 0.788749 -0.977478 -1.113691 18 1 0 -2.368019 2.310626 0.373717 19 1 0 -2.856842 -0.839777 -1.796155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576623 1.1198677 0.9688731 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8224752482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA ALT EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000202 -0.000041 -0.001306 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587822905E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000369 0.000008433 -0.000031554 2 6 -0.000037064 -0.000025575 0.000062125 3 6 0.000018718 -0.000000785 -0.000015009 4 6 -0.000009229 0.000010832 -0.000029125 5 6 0.000019174 -0.000030270 -0.000001034 6 6 0.000005527 0.000001320 0.000018268 7 1 -0.000001208 0.000001258 0.000001888 8 1 0.000003437 -0.000006190 -0.000003781 9 1 -0.000003722 -0.000004283 0.000011122 10 6 0.000012543 0.000013743 -0.000017697 11 6 0.000008622 -0.000000365 0.000002832 12 1 -0.000006551 0.000000178 0.000015086 13 1 -0.000001024 0.000005174 0.000001462 14 1 0.000002171 0.000003220 0.000000142 15 16 -0.000002887 -0.000039927 0.000034545 16 8 0.000002558 0.000081955 -0.000010830 17 8 -0.000002441 -0.000011668 -0.000046324 18 1 -0.000003556 -0.000000841 0.000002299 19 1 -0.000004697 -0.000006212 0.000005586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081955 RMS 0.000020327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079962 RMS 0.000013305 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.01D-07 DEPred=-3.48D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00245 0.01183 0.01214 0.01297 0.01765 Eigenvalues --- 0.01905 0.02047 0.02918 0.02961 0.02967 Eigenvalues --- 0.03741 0.04959 0.05283 0.05394 0.06939 Eigenvalues --- 0.08018 0.08233 0.10614 0.11447 0.12213 Eigenvalues --- 0.13625 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20640 0.21740 Eigenvalues --- 0.25011 0.25046 0.28143 0.28690 0.29759 Eigenvalues --- 0.31310 0.32180 0.32781 0.33183 0.33637 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37598 0.51862 0.58410 0.59074 Eigenvalues --- 0.94103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.29100377D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52411 -0.53428 -0.17780 0.23604 -0.04807 Iteration 1 RMS(Cart)= 0.00075163 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R2 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R3 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R4 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88506 R5 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R6 2.72869 0.00003 0.00012 0.00000 0.00012 2.72881 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R9 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R10 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R11 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R12 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R13 3.55116 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R14 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R15 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R16 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R17 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R19 2.75107 0.00008 0.00008 0.00005 0.00013 2.75120 R20 3.21641 0.00003 0.00024 0.00002 0.00026 3.21667 A1 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A2 2.07741 0.00000 -0.00004 -0.00001 -0.00006 2.07736 A3 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A4 1.89759 0.00002 0.00030 0.00011 0.00041 1.89801 A5 2.00232 -0.00001 -0.00020 0.00002 -0.00018 2.00214 A6 1.86390 0.00001 0.00007 -0.00001 0.00006 1.86395 A7 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A8 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A9 1.80323 0.00000 0.00018 -0.00006 0.00012 1.80334 A10 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A11 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A12 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A13 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A14 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A15 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A16 1.92250 0.00001 0.00002 0.00004 0.00006 1.92256 A17 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A18 1.81573 -0.00003 -0.00019 -0.00008 -0.00026 1.81547 A19 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A20 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A21 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A22 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A23 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A24 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A25 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A26 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A27 1.97301 0.00000 0.00001 0.00001 0.00002 1.97303 A28 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A31 1.86895 -0.00002 -0.00012 -0.00008 -0.00020 1.86875 A32 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A33 1.94212 0.00002 0.00004 0.00007 0.00011 1.94223 A34 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 D1 -0.92866 0.00001 0.00034 0.00004 0.00037 -0.92829 D2 3.09575 0.00000 0.00027 -0.00010 0.00018 3.09593 D3 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10933 D4 2.23822 0.00001 0.00026 0.00021 0.00047 2.23869 D5 -0.02055 0.00000 0.00020 0.00008 0.00028 -0.02028 D6 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D7 0.03637 -0.00001 -0.00016 0.00009 -0.00007 0.03631 D8 -3.11202 -0.00001 -0.00008 0.00001 -0.00007 -3.11209 D9 -3.13255 0.00000 -0.00007 -0.00010 -0.00017 -3.13272 D10 0.00224 0.00000 0.00000 -0.00018 -0.00018 0.00206 D11 0.88086 -0.00001 -0.00061 -0.00020 -0.00081 0.88005 D12 -2.26321 -0.00001 -0.00125 -0.00006 -0.00132 -2.26453 D13 -3.13974 -0.00001 -0.00065 -0.00006 -0.00071 -3.14045 D14 -0.00062 0.00000 -0.00129 0.00007 -0.00122 -0.00184 D15 -1.13908 -0.00002 -0.00067 -0.00019 -0.00086 -1.13994 D16 2.00003 -0.00002 -0.00131 -0.00006 -0.00137 1.99866 D17 -1.04242 0.00000 -0.00016 -0.00010 -0.00026 -1.04267 D18 0.99931 0.00002 0.00006 -0.00003 0.00003 0.99934 D19 3.12266 0.00000 -0.00004 -0.00009 -0.00013 3.12253 D20 -0.00322 0.00000 0.00062 0.00020 0.00083 -0.00240 D21 3.12696 0.00001 0.00030 0.00048 0.00078 3.12774 D22 3.14095 0.00000 0.00129 0.00007 0.00136 -3.14088 D23 -0.01205 0.00000 0.00097 0.00034 0.00131 -0.01074 D24 -3.13687 0.00000 0.00044 -0.00007 0.00036 -3.13651 D25 -0.00881 0.00000 0.00057 0.00009 0.00066 -0.00815 D26 0.00191 0.00000 -0.00029 0.00008 -0.00022 0.00169 D27 3.12996 0.00001 -0.00016 0.00024 0.00008 3.13004 D28 -0.87233 0.00001 -0.00039 -0.00006 -0.00045 -0.87277 D29 -3.12003 0.00001 -0.00018 -0.00011 -0.00029 -3.12032 D30 1.08001 0.00002 -0.00019 -0.00009 -0.00028 1.07973 D31 2.28035 0.00000 -0.00007 -0.00032 -0.00040 2.27995 D32 0.03265 0.00000 0.00013 -0.00037 -0.00024 0.03241 D33 -2.05049 0.00002 0.00012 -0.00035 -0.00023 -2.05072 D34 -3.13189 0.00000 0.00019 0.00004 0.00023 -3.13166 D35 -0.00932 0.00000 0.00051 -0.00030 0.00021 -0.00911 D36 -0.00282 0.00001 -0.00016 0.00034 0.00018 -0.00264 D37 3.11975 0.00001 0.00016 -0.00001 0.00016 3.11991 D38 0.88543 -0.00001 0.00011 -0.00011 0.00000 0.88543 D39 -2.24983 -0.00001 0.00004 -0.00004 0.00001 -2.24982 D40 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D41 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 D42 -1.05814 0.00001 0.00020 -0.00004 0.00016 -1.05798 D43 2.08979 0.00001 0.00013 0.00004 0.00016 2.08995 D44 0.92335 0.00000 -0.00024 -0.00003 -0.00026 0.92308 D45 -1.08057 -0.00002 -0.00026 -0.00009 -0.00035 -1.08093 D46 2.94238 0.00001 -0.00020 -0.00001 -0.00021 2.94217 D47 0.93846 -0.00001 -0.00022 -0.00008 -0.00030 0.93816 D48 -1.19464 0.00001 -0.00020 0.00007 -0.00013 -1.19477 D49 3.08462 0.00000 -0.00022 0.00000 -0.00022 3.08441 D50 0.06168 0.00000 0.00023 0.00011 0.00035 0.06203 D51 -1.88258 0.00002 0.00034 0.00017 0.00051 -1.88207 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002750 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-7.316129D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015308 0.175506 0.007565 2 6 0 -2.232206 0.907773 -1.300242 3 6 0 -2.982787 2.206647 -1.016719 4 6 0 -2.352856 2.997144 0.070309 5 6 0 -1.124913 2.322762 0.633441 6 6 0 -1.428924 0.901179 0.973099 7 1 0 -4.621718 3.471839 -1.516409 8 1 0 -2.310438 -0.860062 0.083157 9 1 0 -2.674779 0.291715 -2.108425 10 6 0 -4.075871 2.555014 -1.696103 11 6 0 -2.791014 4.178786 0.511649 12 1 0 -0.659639 2.891658 1.457938 13 1 0 -1.172842 0.536563 1.960251 14 1 0 -2.309007 4.738860 1.299147 15 16 0 0.052271 2.226634 -0.828100 16 8 0 0.166685 3.571468 -1.373898 17 8 0 -0.924366 1.240817 -1.813898 18 1 0 -3.656549 4.682267 0.105171 19 1 0 -4.501529 1.957790 -2.490337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471985 1.526705 0.000000 4 C 2.842449 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842202 2.462062 1.492879 7 H 4.470087 3.511542 2.129905 2.809046 4.262614 8 H 1.079452 2.246142 3.326632 3.857460 3.440734 9 H 2.219420 1.108404 2.225680 3.488533 3.747675 10 C 3.579171 2.503839 1.333325 2.506885 3.766812 11 C 4.108780 3.780838 2.502403 1.335305 2.497108 12 H 3.364357 3.743837 3.462684 2.191717 1.104499 13 H 2.157103 3.448313 3.863604 3.319454 2.225585 14 H 4.751699 4.630329 3.497044 2.132027 2.771781 15 S 3.029909 2.679766 3.040979 2.680571 1.879123 16 O 4.266391 3.585439 3.451012 2.960350 2.693863 17 O 2.375452 1.444024 2.409444 2.945421 2.683336 18 H 4.797301 4.272089 2.800230 2.130838 3.500788 19 H 3.949348 2.769240 2.130741 3.500566 4.614405 6 7 8 9 10 6 C 0.000000 7 H 4.795818 0.000000 8 H 2.161257 5.163912 0.000000 9 H 3.379259 3.775479 2.502472 0.000000 10 C 4.106840 1.082038 4.236185 2.693620 0.000000 11 C 3.579236 2.822103 5.079817 4.689095 3.026824 12 H 2.188349 4.988127 4.323258 4.851745 4.661753 13 H 1.083048 5.709444 2.601570 4.343949 5.086320 14 H 3.950778 3.857632 5.729447 5.614484 4.106399 15 S 2.682366 4.885742 3.992552 3.580495 4.231172 16 O 3.896768 4.791559 5.281818 4.401162 4.374503 17 O 2.852593 4.328553 3.151778 2.012831 3.416574 18 H 4.473503 2.241920 5.703499 5.014063 2.818798 19 H 4.748970 1.804253 4.400459 2.501735 1.081050 11 12 13 14 15 11 C 0.000000 12 H 2.663629 0.000000 13 H 4.240603 2.462147 0.000000 14 H 1.079892 2.481488 4.403093 0.000000 15 S 3.700013 2.484963 3.483123 4.051184 0.000000 16 O 3.559790 3.027251 4.703353 3.825836 1.455872 17 O 4.186193 3.674271 3.847326 4.883092 1.702190 18 H 1.080680 3.744026 5.176580 1.801291 4.544940 19 H 4.107385 5.587585 5.736530 5.186685 4.855142 16 17 18 19 16 O 0.000000 17 O 2.610733 0.000000 18 H 4.247192 4.794917 0.000000 19 H 5.063854 3.710488 3.856609 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139602 -1.910895 0.862735 2 6 0 -0.459711 -1.404297 -0.528131 3 6 0 -1.376082 -0.189031 -0.408881 4 6 0 -0.851965 0.822201 0.542981 5 6 0 0.458295 0.401434 1.164211 6 6 0 0.349399 -0.986054 1.704311 7 1 0 -3.172465 0.766150 -1.039068 8 1 0 -0.292854 -2.955438 1.087812 9 1 0 -0.820049 -2.180535 -1.232524 10 6 0 -2.509629 -0.086679 -1.103397 11 6 0 -1.442177 1.985784 0.827175 12 1 0 0.847537 1.136675 1.890728 13 1 0 0.657339 -1.171662 2.725934 14 1 0 -1.035368 2.709390 1.517875 15 16 0 1.629878 0.257559 -0.297911 16 8 0 1.560070 1.515813 -1.026942 17 8 0 0.788911 -0.976901 -1.114205 18 1 0 -2.369556 2.308636 0.375952 19 1 0 -2.855654 -0.840249 -1.796988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572603 1.1201244 0.9691584 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268268068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA ALT EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 -0.000131 -0.000346 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) = -0.323588812678E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001460 0.000006395 -0.000007894 2 6 -0.000015713 -0.000003730 0.000016538 3 6 -0.000002389 0.000003330 0.000001082 4 6 -0.000008699 0.000005845 -0.000013369 5 6 -0.000001987 -0.000008496 0.000015741 6 6 0.000003719 0.000006820 0.000001657 7 1 0.000003265 0.000001197 -0.000002022 8 1 0.000000987 -0.000003455 0.000001113 9 1 -0.000000729 -0.000001344 -0.000002806 10 6 -0.000002732 -0.000000444 0.000005139 11 6 0.000004080 -0.000002427 -0.000001304 12 1 -0.000002368 -0.000000546 0.000000808 13 1 -0.000000877 -0.000000509 -0.000000478 14 1 -0.000001544 -0.000001356 0.000001448 15 16 0.000001010 -0.000028153 -0.000014616 16 8 0.000002796 0.000025721 -0.000002014 17 8 0.000019533 0.000001835 0.000000761 18 1 -0.000000753 -0.000000720 0.000000320 19 1 0.000000941 0.000000036 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028153 RMS 0.000007852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024734 RMS 0.000003958 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.90D-08 DEPred=-7.32D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.95D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00238 0.01197 0.01228 0.01321 0.01762 Eigenvalues --- 0.01899 0.02055 0.02897 0.02955 0.02997 Eigenvalues --- 0.03844 0.04959 0.05276 0.05324 0.07018 Eigenvalues --- 0.07161 0.08250 0.09995 0.11241 0.11802 Eigenvalues --- 0.13319 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17903 0.20688 0.22409 Eigenvalues --- 0.24952 0.25057 0.28107 0.28693 0.29820 Eigenvalues --- 0.31374 0.31951 0.32793 0.33195 0.33922 Eigenvalues --- 0.35619 0.35753 0.35872 0.35909 0.35994 Eigenvalues --- 0.36059 0.37607 0.51679 0.58434 0.59229 Eigenvalues --- 0.91210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.11837287D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09558 -0.08693 -0.03575 0.03074 -0.00363 Iteration 1 RMS(Cart)= 0.00007976 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R4 2.88506 0.00000 0.00000 0.00001 0.00000 2.88506 R5 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R6 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R9 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R11 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R12 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R13 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R16 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R20 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 A1 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A2 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A3 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A4 1.89801 0.00000 0.00003 0.00002 0.00005 1.89806 A5 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A6 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A7 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A8 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A9 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A10 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A14 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A15 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A16 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A17 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A18 1.81547 0.00000 -0.00005 0.00001 -0.00005 1.81543 A19 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A20 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A21 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A22 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A23 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A24 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A25 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A26 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A28 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A32 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A33 1.94223 0.00001 0.00003 0.00004 0.00008 1.94230 A34 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 D1 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D2 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D3 1.10933 0.00000 0.00001 0.00003 0.00004 1.10936 D4 2.23869 0.00000 0.00005 0.00003 0.00007 2.23877 D5 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D6 -2.00688 0.00000 0.00003 0.00003 0.00005 -2.00682 D7 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D8 -3.11209 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D9 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D10 0.00206 0.00000 -0.00002 -0.00002 -0.00004 0.00202 D11 0.88005 0.00000 -0.00002 -0.00004 -0.00005 0.88000 D12 -2.26453 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D13 -3.14045 0.00000 -0.00001 0.00000 -0.00002 -3.14047 D14 -0.00184 0.00000 -0.00004 -0.00005 -0.00010 -0.00194 D15 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D16 1.99866 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D17 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D18 0.99934 0.00000 0.00002 0.00000 0.00002 0.99936 D19 3.12253 0.00000 0.00001 -0.00001 -0.00001 3.12252 D20 -0.00240 0.00000 -0.00001 0.00003 0.00002 -0.00238 D21 3.12774 0.00000 -0.00004 0.00013 0.00009 3.12783 D22 -3.14088 0.00000 0.00002 0.00008 0.00010 -3.14078 D23 -0.01074 0.00000 -0.00001 0.00018 0.00017 -0.01057 D24 -3.13651 0.00000 0.00005 0.00011 0.00016 -3.13634 D25 -0.00815 0.00000 0.00002 0.00003 0.00005 -0.00810 D26 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D27 3.13004 0.00000 -0.00001 -0.00003 -0.00004 3.13000 D28 -0.87277 0.00000 0.00003 -0.00002 0.00002 -0.87276 D29 -3.12032 0.00000 0.00004 -0.00002 0.00002 -3.12030 D30 1.07973 0.00000 0.00004 -0.00002 0.00002 1.07975 D31 2.27995 0.00000 0.00006 -0.00011 -0.00005 2.27990 D32 0.03241 0.00000 0.00007 -0.00011 -0.00005 0.03236 D33 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D34 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13177 D35 -0.00911 0.00000 0.00001 0.00000 0.00000 -0.00911 D36 -0.00264 0.00000 0.00002 -0.00004 -0.00003 -0.00267 D37 3.11991 0.00000 -0.00003 0.00011 0.00008 3.11999 D38 0.88543 0.00000 -0.00002 0.00000 -0.00001 0.88542 D39 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D40 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D41 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 D42 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D43 2.08995 0.00000 0.00001 -0.00001 0.00001 2.08996 D44 0.92308 0.00000 -0.00001 0.00004 0.00003 0.92312 D45 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D46 2.94217 0.00000 0.00001 0.00004 0.00005 2.94222 D47 0.93816 0.00000 -0.00002 0.00000 -0.00001 0.93815 D48 -1.19477 0.00000 0.00002 0.00004 0.00006 -1.19471 D49 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D50 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D51 -1.88207 0.00001 0.00003 0.00005 0.00008 -1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000312 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-4.137642D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,17) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,15) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,13) 1.083 -DE/DX = 0.0 ! ! R15 R(7,10) 1.082 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0807 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4559 -DE/DX = 0.0 ! ! R20 R(15,17) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9744 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0238 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7477 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.714 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.7967 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3284 -DE/DX = 0.0 ! ! A8 A(3,2,17) 108.3675 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.324 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6044 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1546 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0137 -DE/DX = 0.0 ! ! A18 A(4,5,15) 104.0189 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.8221 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.0632 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6726 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.3897 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.5601 -DE/DX = 0.0 ! ! A27 A(7,10,19) 113.0464 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6087 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.4198 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.9636 -DE/DX = 0.0 ! ! A31 A(5,15,16) 107.0713 -DE/DX = 0.0 ! ! A32 A(5,15,17) 96.9288 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.2815 -DE/DX = 0.0 ! ! A34 A(2,17,15) 116.5648 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1871 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.3836 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 63.5597 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.2677 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -1.1617 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -114.9856 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.3099 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -179.4918 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.1181 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.4231 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -129.7479 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -179.9344 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -0.1055 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -65.3139 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 114.515 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -59.7407 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 57.258 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) 178.9075 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.1373 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.2063 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -179.9591 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.6154 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -179.7085 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -0.4672 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 0.097 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.3383 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.0062 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -178.781 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 61.8642 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 130.6317 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 1.857 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) -117.4978 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -179.4309 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) -0.5219 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -0.1515 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) 178.7576 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -128.9053 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 178.9784 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -0.6584 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) -60.6176 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) 119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) 52.8888 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) -61.9326 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) 168.574 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) 53.7526 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) -68.4551 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) 176.7234 -DE/DX = 0.0 ! ! D50 D(5,15,17,2) 3.5541 -DE/DX = 0.0 ! ! D51 D(16,15,17,2) -107.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015308 0.175506 0.007565 2 6 0 -2.232206 0.907773 -1.300242 3 6 0 -2.982787 2.206647 -1.016719 4 6 0 -2.352856 2.997144 0.070309 5 6 0 -1.124913 2.322762 0.633441 6 6 0 -1.428924 0.901179 0.973099 7 1 0 -4.621718 3.471839 -1.516409 8 1 0 -2.310438 -0.860062 0.083157 9 1 0 -2.674779 0.291715 -2.108425 10 6 0 -4.075871 2.555014 -1.696103 11 6 0 -2.791014 4.178786 0.511649 12 1 0 -0.659639 2.891658 1.457938 13 1 0 -1.172842 0.536563 1.960251 14 1 0 -2.309007 4.738860 1.299147 15 16 0 0.052271 2.226634 -0.828100 16 8 0 0.166685 3.571468 -1.373898 17 8 0 -0.924366 1.240817 -1.813898 18 1 0 -3.656549 4.682267 0.105171 19 1 0 -4.501529 1.957790 -2.490337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471985 1.526705 0.000000 4 C 2.842449 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842202 2.462062 1.492879 7 H 4.470087 3.511542 2.129905 2.809046 4.262614 8 H 1.079452 2.246142 3.326632 3.857460 3.440734 9 H 2.219420 1.108404 2.225680 3.488533 3.747675 10 C 3.579171 2.503839 1.333325 2.506885 3.766812 11 C 4.108780 3.780838 2.502403 1.335305 2.497108 12 H 3.364357 3.743837 3.462684 2.191717 1.104499 13 H 2.157103 3.448313 3.863604 3.319454 2.225585 14 H 4.751699 4.630329 3.497044 2.132027 2.771781 15 S 3.029909 2.679766 3.040979 2.680571 1.879123 16 O 4.266391 3.585439 3.451012 2.960350 2.693863 17 O 2.375452 1.444024 2.409444 2.945421 2.683336 18 H 4.797301 4.272089 2.800230 2.130838 3.500788 19 H 3.949348 2.769240 2.130741 3.500566 4.614405 6 7 8 9 10 6 C 0.000000 7 H 4.795818 0.000000 8 H 2.161257 5.163912 0.000000 9 H 3.379259 3.775479 2.502472 0.000000 10 C 4.106840 1.082038 4.236185 2.693620 0.000000 11 C 3.579236 2.822103 5.079817 4.689095 3.026824 12 H 2.188349 4.988127 4.323258 4.851745 4.661753 13 H 1.083048 5.709444 2.601570 4.343949 5.086320 14 H 3.950778 3.857632 5.729447 5.614484 4.106399 15 S 2.682366 4.885742 3.992552 3.580495 4.231172 16 O 3.896768 4.791559 5.281818 4.401162 4.374503 17 O 2.852593 4.328553 3.151778 2.012831 3.416574 18 H 4.473503 2.241920 5.703499 5.014063 2.818798 19 H 4.748970 1.804253 4.400459 2.501735 1.081050 11 12 13 14 15 11 C 0.000000 12 H 2.663629 0.000000 13 H 4.240603 2.462147 0.000000 14 H 1.079892 2.481488 4.403093 0.000000 15 S 3.700013 2.484963 3.483123 4.051184 0.000000 16 O 3.559790 3.027251 4.703353 3.825836 1.455872 17 O 4.186193 3.674271 3.847326 4.883092 1.702190 18 H 1.080680 3.744026 5.176580 1.801291 4.544940 19 H 4.107385 5.587585 5.736530 5.186685 4.855142 16 17 18 19 16 O 0.000000 17 O 2.610733 0.000000 18 H 4.247192 4.794917 0.000000 19 H 5.063854 3.710488 3.856609 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139602 -1.910895 0.862735 2 6 0 -0.459711 -1.404297 -0.528131 3 6 0 -1.376082 -0.189031 -0.408881 4 6 0 -0.851965 0.822201 0.542981 5 6 0 0.458295 0.401434 1.164211 6 6 0 0.349399 -0.986054 1.704311 7 1 0 -3.172465 0.766150 -1.039068 8 1 0 -0.292854 -2.955438 1.087812 9 1 0 -0.820049 -2.180535 -1.232524 10 6 0 -2.509629 -0.086679 -1.103397 11 6 0 -1.442177 1.985784 0.827175 12 1 0 0.847537 1.136675 1.890728 13 1 0 0.657339 -1.171662 2.725934 14 1 0 -1.035368 2.709390 1.517875 15 16 0 1.629878 0.257559 -0.297911 16 8 0 1.560070 1.515813 -1.026942 17 8 0 0.788911 -0.976901 -1.114205 18 1 0 -2.369556 2.308636 0.375952 19 1 0 -2.855654 -0.840249 -1.796988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572603 1.1201244 0.9691584 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 2 1PX 0.01779 -0.01212 0.01511 0.06694 0.02349 3 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 4 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 5 2 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 6 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 7 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 8 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 9 3 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 10 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 11 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14309 12 1PZ 0.03171 -0.02204 -0.04881 0.09204 0.09309 13 4 C 1S 0.20695 -0.17610 -0.39832 -0.10754 0.30629 14 1PX 0.06396 0.00081 0.04195 0.13481 0.01801 15 1PY -0.05382 0.06570 -0.04449 -0.02529 0.15539 16 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 17 5 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 18 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 19 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 20 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 21 6 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 22 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 23 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 24 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 25 7 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 26 8 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 27 9 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 28 10 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 29 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 30 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 31 1PZ 0.01942 -0.03231 -0.05837 -0.06054 -0.01990 32 11 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 33 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 34 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 35 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 36 12 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 37 13 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 38 14 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 39 15 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 40 1PX -0.16420 0.03688 -0.04443 -0.00563 -0.08424 41 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14247 42 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 43 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 44 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 45 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 46 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 47 1D-2 0.01166 -0.00741 0.01861 -0.00313 0.01021 48 16 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 49 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 50 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 51 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 52 17 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34534 53 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 54 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 55 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 56 18 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 57 19 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 2 1PX -0.04530 0.09330 -0.03760 -0.03840 -0.04307 3 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 4 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 5 2 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 6 1PX 0.05509 0.08621 -0.09387 -0.02393 0.15169 7 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 8 1PZ 0.03282 0.04361 0.22748 0.01291 0.11047 9 3 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 10 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 11 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 12 1PZ 0.09465 -0.06607 0.12676 -0.15696 0.06393 13 4 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 14 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 15 1PY 0.16715 0.16060 -0.08138 0.21384 -0.01250 16 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08646 17 5 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 18 1PX -0.09733 0.02550 -0.00985 0.20744 -0.15375 19 1PY 0.07350 -0.09297 -0.00730 0.09505 0.20629 20 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 21 6 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 22 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 23 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 24 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 25 7 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 26 8 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 27 9 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05007 28 10 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 29 1PX -0.02576 -0.05545 0.06129 -0.11016 -0.19201 30 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 31 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 32 11 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 33 1PX 0.01891 -0.05853 -0.02288 -0.01657 0.15203 34 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18565 35 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 36 12 H 1S -0.10485 -0.11195 -0.21339 0.12157 0.08072 37 13 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 38 14 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 39 15 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 40 1PX 0.08114 0.04392 -0.06029 -0.02780 -0.02143 41 1PY 0.12331 -0.07303 -0.15269 -0.02175 0.03154 42 1PZ -0.08711 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0.83930 26 8 H 1S 0.83581 27 9 H 1S 0.85108 28 10 C 1S 1.12114 29 1PX 1.03337 30 1PY 1.12303 31 1PZ 1.03425 32 11 C 1S 1.12038 33 1PX 1.10700 34 1PY 1.04192 35 1PZ 1.09081 36 12 H 1S 0.82108 37 13 H 1S 0.85033 38 14 H 1S 0.83919 39 15 S 1S 1.85370 40 1PX 1.03372 41 1PY 0.76810 42 1PZ 0.80303 43 1D 0 0.06488 44 1D+1 0.05177 45 1D-1 0.06994 46 1D+2 0.08304 47 1D-2 0.09435 48 16 O 1S 1.88300 49 1PX 1.73934 50 1PY 1.41170 51 1PZ 1.61867 52 17 O 1S 1.88038 53 1PX 1.42523 54 1PY 1.61762 55 1PZ 1.64917 56 18 H 1S 0.83723 57 19 H 1S 0.84308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912293 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839298 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835805 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311785 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821077 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839187 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822540 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652713 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843083 Mulliken charges: 1 1 C -0.250173 2 C 0.156561 3 C -0.047123 4 C 0.087707 5 C -0.414659 6 C -0.095680 7 H 0.160702 8 H 0.164195 9 H 0.148924 10 C -0.311785 11 C -0.360114 12 H 0.178923 13 H 0.149671 14 H 0.160813 15 S 1.177460 16 O -0.652713 17 O -0.572395 18 H 0.162771 19 H 0.156917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085978 2 C 0.305485 3 C -0.047123 4 C 0.087707 5 C -0.235736 6 C 0.053991 10 C 0.005834 11 C -0.036531 15 S 1.177460 16 O -0.652713 17 O -0.572395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268268068D+02 E-N=-6.337254953265D+02 KE=-3.453672706849D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173106 -0.998784 2 O -1.112681 -0.981539 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847362 8 O -0.798881 -0.728238 9 O -0.781786 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621750 12 O -0.637446 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455883 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421070 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250403 32 V 0.017882 -0.189957 33 V 0.034456 -0.194829 34 V 0.041620 -0.142668 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213124 45 V 0.202662 -0.185796 46 V 0.203841 -0.172915 47 V 0.204274 -0.195074 48 V 0.206949 -0.169119 49 V 0.209804 -0.164199 50 V 0.211839 -0.215109 51 V 0.213486 -0.223920 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122764 56 V 0.235158 -0.246403 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672706849D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|HA3915|23-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,-2.0153079312,0.17550594 82,0.0075654215|C,-2.232205672,0.9077733793,-1.3002417635|C,-2.9827867 277,2.2066468847,-1.0167193753|C,-2.3528562795,2.9971440537,0.07030917 46|C,-1.1249129118,2.3227621849,0.6334408802|C,-1.4289241816,0.9011794 49,0.9730988689|H,-4.6217176977,3.4718391559,-1.5164085329|H,-2.310437 8673,-0.8600616594,0.0831568744|H,-2.6747790563,0.2917154926,-2.108425 2972|C,-4.0758710904,2.5550140857,-1.6961030342|C,-2.7910141109,4.1787 859083,0.511649009|H,-0.6596392258,2.8916576586,1.4579378719|H,-1.1728 41919,0.5365630234,1.9602508912|H,-2.3090067861,4.7388600643,1.2991468 303|S,0.0522710026,2.2266341869,-0.8281000749|O,0.1666849029,3.5714678 361,-1.3738977739|O,-0.9243655041,1.2408169482,-1.8138980655|H,-3.6565 493135,4.6822668175,0.105171438|H,-4.5015293508,1.9577897419,-2.490337 3424||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.519e-009 |RMSF=7.852e-006|Dipole=-0.4066018,-0.7348769,1.2795422|PG=C01 [X(C8H8 O2S1)]||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:02:16 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\TSLAB\exercise\3\DA ALT EXO PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0153079312,0.1755059482,0.0075654215 C,0,-2.232205672,0.9077733793,-1.3002417635 C,0,-2.9827867277,2.2066468847,-1.0167193753 C,0,-2.3528562795,2.9971440537,0.0703091746 C,0,-1.1249129118,2.3227621849,0.6334408802 C,0,-1.4289241816,0.901179449,0.9730988689 H,0,-4.6217176977,3.4718391559,-1.5164085329 H,0,-2.3104378673,-0.8600616594,0.0831568744 H,0,-2.6747790563,0.2917154926,-2.1084252972 C,0,-4.0758710904,2.5550140857,-1.6961030342 C,0,-2.7910141109,4.1787859083,0.511649009 H,0,-0.6596392258,2.8916576586,1.4579378719 H,0,-1.172841919,0.5365630234,1.9602508912 H,0,-2.3090067861,4.7388600643,1.2991468303 S,0,0.0522710026,2.2266341869,-0.8281000749 O,0,0.1666849029,3.5714678361,-1.3738977739 O,0,-0.9243655041,1.2408169482,-1.8138980655 H,0,-3.6565493135,4.6822668175,0.105171438 H,0,-4.5015293508,1.9577897419,-2.4903373424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.444 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5099 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.8791 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.083 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.082 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9744 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0238 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.9837 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7477 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.714 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.7967 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.3284 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 108.3675 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 103.324 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3607 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.0535 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.5855 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3586 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.0336 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.6044 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.1546 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.0137 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 104.0189 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.9799 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 104.8221 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 110.0632 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1033 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2231 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.6726 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.3897 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.5601 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 113.0464 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.6087 calculate D2E/DX2 analytically ! ! A29 A(4,11,18) 123.4198 calculate D2E/DX2 analytically ! ! A30 A(14,11,18) 112.9636 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 107.0713 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 96.9288 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 111.2815 calculate D2E/DX2 analytically ! ! A34 A(2,17,15) 116.5648 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.1871 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 177.3836 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 63.5597 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 128.2677 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -1.1617 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -114.9856 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.3099 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -179.4918 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.1181 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.4231 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -129.7479 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -179.9344 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -0.1055 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -65.3139 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 114.515 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -59.7407 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 57.258 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) 178.9075 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.1373 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.2063 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -179.9591 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.6154 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -179.7085 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -0.4672 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 0.097 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.3383 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -50.0062 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -178.781 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,15) 61.8642 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 130.6317 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) 1.857 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,15) -117.4978 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) -179.4309 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,18) -0.5219 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -0.1515 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,18) 178.7576 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.7314 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -128.9053 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 178.9784 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -0.6584 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,1) -60.6176 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,13) 119.7456 calculate D2E/DX2 analytically ! ! D44 D(4,5,15,16) 52.8888 calculate D2E/DX2 analytically ! ! D45 D(4,5,15,17) -61.9326 calculate D2E/DX2 analytically ! ! D46 D(6,5,15,16) 168.574 calculate D2E/DX2 analytically ! ! D47 D(6,5,15,17) 53.7526 calculate D2E/DX2 analytically ! ! D48 D(12,5,15,16) -68.4551 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,17) 176.7234 calculate D2E/DX2 analytically ! ! D50 D(5,15,17,2) 3.5541 calculate D2E/DX2 analytically ! ! D51 D(16,15,17,2) -107.8349 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 -2.015308 0.175506 0.007565 2 6 0 -2.232206 0.907773 -1.300242 3 6 0 -2.982787 2.206647 -1.016719 4 6 0 -2.352856 2.997144 0.070309 5 6 0 -1.124913 2.322762 0.633441 6 6 0 -1.428924 0.901179 0.973099 7 1 0 -4.621718 3.471839 -1.516409 8 1 0 -2.310438 -0.860062 0.083157 9 1 0 -2.674779 0.291715 -2.108425 10 6 0 -4.075871 2.555014 -1.696103 11 6 0 -2.791014 4.178786 0.511649 12 1 0 -0.659639 2.891658 1.457938 13 1 0 -1.172842 0.536563 1.960251 14 1 0 -2.309007 4.738860 1.299147 15 16 0 0.052271 2.226634 -0.828100 16 8 0 0.166685 3.571468 -1.373898 17 8 0 -0.924366 1.240817 -1.813898 18 1 0 -3.656549 4.682267 0.105171 19 1 0 -4.501529 1.957790 -2.490337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471985 1.526705 0.000000 4 C 2.842449 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842202 2.462062 1.492879 7 H 4.470087 3.511542 2.129905 2.809046 4.262614 8 H 1.079452 2.246142 3.326632 3.857460 3.440734 9 H 2.219420 1.108404 2.225680 3.488533 3.747675 10 C 3.579171 2.503839 1.333325 2.506885 3.766812 11 C 4.108780 3.780838 2.502403 1.335305 2.497108 12 H 3.364357 3.743837 3.462684 2.191717 1.104499 13 H 2.157103 3.448313 3.863604 3.319454 2.225585 14 H 4.751699 4.630329 3.497044 2.132027 2.771781 15 S 3.029909 2.679766 3.040979 2.680571 1.879123 16 O 4.266391 3.585439 3.451012 2.960350 2.693863 17 O 2.375452 1.444024 2.409444 2.945421 2.683336 18 H 4.797301 4.272089 2.800230 2.130838 3.500788 19 H 3.949348 2.769240 2.130741 3.500566 4.614405 6 7 8 9 10 6 C 0.000000 7 H 4.795818 0.000000 8 H 2.161257 5.163912 0.000000 9 H 3.379259 3.775479 2.502472 0.000000 10 C 4.106840 1.082038 4.236185 2.693620 0.000000 11 C 3.579236 2.822103 5.079817 4.689095 3.026824 12 H 2.188349 4.988127 4.323258 4.851745 4.661753 13 H 1.083048 5.709444 2.601570 4.343949 5.086320 14 H 3.950778 3.857632 5.729447 5.614484 4.106399 15 S 2.682366 4.885742 3.992552 3.580495 4.231172 16 O 3.896768 4.791559 5.281818 4.401162 4.374503 17 O 2.852593 4.328553 3.151778 2.012831 3.416574 18 H 4.473503 2.241920 5.703499 5.014063 2.818798 19 H 4.748970 1.804253 4.400459 2.501735 1.081050 11 12 13 14 15 11 C 0.000000 12 H 2.663629 0.000000 13 H 4.240603 2.462147 0.000000 14 H 1.079892 2.481488 4.403093 0.000000 15 S 3.700013 2.484963 3.483123 4.051184 0.000000 16 O 3.559790 3.027251 4.703353 3.825836 1.455872 17 O 4.186193 3.674271 3.847326 4.883092 1.702190 18 H 1.080680 3.744026 5.176580 1.801291 4.544940 19 H 4.107385 5.587585 5.736530 5.186685 4.855142 16 17 18 19 16 O 0.000000 17 O 2.610733 0.000000 18 H 4.247192 4.794917 0.000000 19 H 5.063854 3.710488 3.856609 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139602 -1.910895 0.862735 2 6 0 -0.459711 -1.404297 -0.528131 3 6 0 -1.376082 -0.189031 -0.408881 4 6 0 -0.851965 0.822201 0.542981 5 6 0 0.458295 0.401434 1.164211 6 6 0 0.349399 -0.986054 1.704311 7 1 0 -3.172465 0.766150 -1.039068 8 1 0 -0.292854 -2.955438 1.087812 9 1 0 -0.820049 -2.180535 -1.232524 10 6 0 -2.509629 -0.086679 -1.103397 11 6 0 -1.442177 1.985784 0.827175 12 1 0 0.847537 1.136675 1.890728 13 1 0 0.657339 -1.171662 2.725934 14 1 0 -1.035368 2.709390 1.517875 15 16 0 1.629878 0.257559 -0.297911 16 8 0 1.560070 1.515813 -1.026942 17 8 0 0.788911 -0.976901 -1.114205 18 1 0 -2.369556 2.308636 0.375952 19 1 0 -2.855654 -0.840249 -1.796988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572603 1.1201244 0.9691584 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.263808687646 -3.611067899534 1.630332590604 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 -0.868727403493 -2.653735969017 -0.998023202947 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 -2.600418849654 -0.357215914009 -0.772672829810 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 -1.609980572496 1.553734777874 1.026085350417 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 0.866052249733 0.758600275657 2.200039735164 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 0.660268761398 -1.863371288701 3.220680330530 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 -5.995090348204 1.447812774589 -1.963553331365 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 -0.553414339769 -5.584967843019 2.055667221347 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 -1.549667326816 -4.120614561914 -2.329132665185 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 -4.742510777465 -0.163799362901 -2.085117738832 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 -2.725318766293 3.752587584752 1.563133484631 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 1.601613202745 2.148005293212 3.572958646986 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 1.242189857937 -2.214120073617 5.151269615452 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 -1.956562617551 5.120005716768 2.868368870751 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.080022299999 0.486716136028 -0.562969295535 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.948105559368 2.864472114089 -1.940638408385 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 1.490826260481 -1.846074914063 -2.105542306687 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 -4.477811982392 4.362689415003 0.710445691167 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 -5.396403529236 -1.587839722396 -3.395815918568 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 352.8268268068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA ALT EXO 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) = -0.323588812725E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 2 1PX 0.01779 -0.01212 0.01511 0.06694 0.02349 3 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 4 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 5 2 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 6 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 7 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 8 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 9 3 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 10 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 11 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14309 12 1PZ 0.03171 -0.02204 -0.04881 0.09204 0.09309 13 4 C 1S 0.20695 -0.17610 -0.39832 -0.10754 0.30629 14 1PX 0.06396 0.00081 0.04195 0.13481 0.01801 15 1PY -0.05382 0.06570 -0.04449 -0.02529 0.15539 16 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 17 5 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 18 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 19 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 20 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 21 6 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 22 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 23 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 24 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 25 7 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 26 8 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 27 9 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 28 10 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 29 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 30 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 31 1PZ 0.01942 -0.03231 -0.05837 -0.06054 -0.01990 32 11 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 33 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 34 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 35 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 36 12 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 37 13 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 38 14 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 39 15 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 40 1PX -0.16420 0.03688 -0.04443 -0.00563 -0.08424 41 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14247 42 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 43 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 44 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 45 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 46 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 47 1D-2 0.01166 -0.00741 0.01861 -0.00313 0.01021 48 16 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 49 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 50 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 51 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 52 17 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34534 53 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 54 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 55 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 56 18 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 57 19 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 2 1PX -0.04530 0.09330 -0.03760 -0.03840 -0.04307 3 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 4 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 5 2 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 6 1PX 0.05509 0.08621 -0.09387 -0.02393 0.15169 7 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 8 1PZ 0.03282 0.04361 0.22748 0.01291 0.11047 9 3 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 10 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 11 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 12 1PZ 0.09465 -0.06607 0.12676 -0.15696 0.06393 13 4 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 14 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 15 1PY 0.16715 0.16060 -0.08138 0.21384 -0.01250 16 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08646 17 5 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 18 1PX -0.09733 0.02550 -0.00985 0.20744 -0.15375 19 1PY 0.07350 -0.09297 -0.00730 0.09505 0.20629 20 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 21 6 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 22 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 23 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 24 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 25 7 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 26 8 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 27 9 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05007 28 10 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 29 1PX -0.02576 -0.05545 0.06129 -0.11016 -0.19201 30 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 31 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 32 11 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 33 1PX 0.01891 -0.05853 -0.02288 -0.01657 0.15203 34 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18565 35 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 36 12 H 1S -0.10485 -0.11195 -0.21339 0.12157 0.08072 37 13 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 38 14 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 39 15 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 40 1PX 0.08114 0.04392 -0.06029 -0.02780 -0.02143 41 1PY 0.12331 -0.07303 -0.15269 -0.02175 0.03154 42 1PZ -0.08711 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0.83930 26 8 H 1S 0.83581 27 9 H 1S 0.85108 28 10 C 1S 1.12114 29 1PX 1.03337 30 1PY 1.12303 31 1PZ 1.03425 32 11 C 1S 1.12038 33 1PX 1.10700 34 1PY 1.04192 35 1PZ 1.09081 36 12 H 1S 0.82108 37 13 H 1S 0.85033 38 14 H 1S 0.83919 39 15 S 1S 1.85370 40 1PX 1.03372 41 1PY 0.76810 42 1PZ 0.80303 43 1D 0 0.06488 44 1D+1 0.05177 45 1D-1 0.06994 46 1D+2 0.08304 47 1D-2 0.09435 48 16 O 1S 1.88300 49 1PX 1.73934 50 1PY 1.41170 51 1PZ 1.61867 52 17 O 1S 1.88038 53 1PX 1.42523 54 1PY 1.61762 55 1PZ 1.64917 56 18 H 1S 0.83723 57 19 H 1S 0.84308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912293 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839298 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835805 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311785 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821077 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839187 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822540 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652713 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843083 Mulliken charges: 1 1 C -0.250173 2 C 0.156561 3 C -0.047123 4 C 0.087707 5 C -0.414659 6 C -0.095680 7 H 0.160702 8 H 0.164195 9 H 0.148924 10 C -0.311785 11 C -0.360114 12 H 0.178923 13 H 0.149671 14 H 0.160813 15 S 1.177460 16 O -0.652713 17 O -0.572395 18 H 0.162771 19 H 0.156917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085978 2 C 0.305485 3 C -0.047123 4 C 0.087707 5 C -0.235736 6 C 0.053991 10 C 0.005834 11 C -0.036531 15 S 1.177460 16 O -0.652713 17 O -0.572395 APT charges: 1 1 C -0.365459 2 C 0.368577 3 C -0.046815 4 C 0.177799 5 C -0.547228 6 C -0.051667 7 H 0.170108 8 H 0.202666 9 H 0.104675 10 C -0.393364 11 C -0.468798 12 H 0.170821 13 H 0.173206 14 H 0.205941 15 S 1.409615 16 O -0.714674 17 O -0.772970 18 H 0.175469 19 H 0.202104 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162794 2 C 0.473252 3 C -0.046815 4 C 0.177799 5 C -0.376407 6 C 0.121539 10 C -0.021152 11 C -0.087387 15 S 1.409615 16 O -0.714674 17 O -0.772970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268268068D+02 E-N=-6.337254953701D+02 KE=-3.453672707059D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173106 -0.998784 2 O -1.112681 -0.981539 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847362 8 O -0.798881 -0.728238 9 O -0.781786 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621750 12 O -0.637446 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455883 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421070 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250403 32 V 0.017882 -0.189957 33 V 0.034456 -0.194829 34 V 0.041620 -0.142668 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213124 45 V 0.202662 -0.185796 46 V 0.203841 -0.172915 47 V 0.204274 -0.195074 48 V 0.206949 -0.169119 49 V 0.209804 -0.164199 50 V 0.211839 -0.215109 51 V 0.213486 -0.223920 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122764 56 V 0.235158 -0.246403 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672707059D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.808 Approx polarizability: 63.263 7.821 92.942 9.998 9.843 63.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5118 -0.7478 -0.0879 0.1496 0.2695 0.7483 Low frequencies --- 55.6705 111.0947 177.5279 Diagonal vibrational polarizability: 31.2513981 11.5906414 24.4036418 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.6704 111.0947 177.5279 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 2 6 0.01 0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 3 6 -0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 4 6 0.01 0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 5 6 -0.04 -0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 6 6 -0.03 -0.04 -0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 7 1 -0.26 -0.23 0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 8 1 0.04 -0.04 -0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 9 1 0.04 0.03 -0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 10 6 -0.19 -0.16 0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 11 6 0.11 0.10 -0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 12 1 -0.07 -0.04 0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 13 1 -0.06 -0.06 -0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 14 1 0.16 0.15 -0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 15 16 0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 16 8 0.12 0.05 0.12 -0.41 0.07 0.02 0.09 0.12 0.21 17 8 -0.02 0.09 -0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 18 1 0.16 0.14 -0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 19 1 -0.24 -0.21 0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 4 5 6 A A A Frequencies -- 226.3986 293.3062 302.7521 Red. masses -- 7.0801 6.4212 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5739 5.3064 5.4980 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 2 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 3 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.03 -0.03 -0.01 4 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 5 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 6 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 7 1 0.05 0.10 -0.03 0.04 0.14 0.26 0.10 0.35 0.25 8 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 9 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 10 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 11 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 12 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 13 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.13 14 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 15 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 16 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 17 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 18 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 19 1 0.10 0.15 -0.14 -0.14 0.16 0.15 -0.27 0.37 0.03 7 8 9 A A A Frequencies -- 345.4409 363.7086 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8976 35.0482 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 2 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 3 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 4 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 5 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 6 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 7 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 8 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 9 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 10 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 11 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 12 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 13 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 14 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 15 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 16 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 17 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 18 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 19 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 10 11 12 A A A Frequencies -- 445.4350 470.6337 512.2411 Red. masses -- 3.3250 2.9837 3.6149 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1993 7.9504 10.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.09 0.08 0.03 2 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 3 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 4 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 5 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 6 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 7 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 8 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 9 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 10 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 11 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 12 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 13 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 14 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 15 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 16 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 17 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 18 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 19 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 13 14 15 A A A Frequencies -- 562.0277 614.5657 618.2675 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2739 5.1200 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.11 0.00 0.03 -0.07 0.02 -0.06 0.02 2 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 -0.02 -0.03 0.03 3 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 0.05 0.03 -0.04 4 6 0.15 -0.05 0.00 0.00 -0.05 0.06 0.03 0.03 -0.05 5 6 0.14 0.06 0.07 0.04 0.10 0.02 0.02 0.00 -0.04 6 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 -0.02 0.00 -0.02 7 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 -0.34 -0.32 0.54 8 1 0.32 0.02 -0.19 0.08 0.04 0.01 0.11 -0.07 0.03 9 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 -0.05 -0.04 0.05 10 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 0.01 0.00 0.01 11 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 -0.01 0.00 0.00 12 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 -0.02 -0.02 13 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 -0.02 0.05 -0.01 14 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 -0.07 -0.05 0.10 15 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 0.01 0.01 16 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 -0.06 0.01 0.03 18 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 0.02 0.02 -0.04 19 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 0.34 0.29 -0.47 16 17 18 A A A Frequencies -- 630.4319 698.0354 751.3025 Red. masses -- 6.4504 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8102 47.3909 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 2 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 3 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 4 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 5 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 6 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 7 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 8 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 9 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 10 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 12 1 0.04 -0.06 0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 13 1 -0.25 0.07 0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 14 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 15 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 16 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 17 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 18 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 19 1 0.05 -0.09 0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 19 20 21 A A A Frequencies -- 821.3054 837.5969 864.4515 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6202 0.8212 IR Inten -- 14.0377 3.1144 15.1178 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 2 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 3 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 4 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 5 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 6 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 7 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 8 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 9 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 10 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 11 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 12 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 13 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 14 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 15 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 18 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 19 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8584 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2910 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 2 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 3 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 4 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 5 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 6 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 7 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 8 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 9 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 10 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 12 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 13 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 14 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 15 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 18 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 19 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 25 26 27 A A A Frequencies -- 1029.6130 1035.9532 1042.0023 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1389 66.3706 132.8054 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.05 0.00 0.01 0.01 -0.02 0.01 2 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 -0.06 -0.01 -0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 -0.02 -0.01 0.04 4 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 -0.01 0.01 5 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 -0.01 -0.01 0.01 6 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.00 0.01 7 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 -0.28 -0.27 0.52 8 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 -0.01 0.01 0.12 9 1 -0.03 0.01 0.00 0.45 -0.13 0.01 -0.10 0.11 -0.11 10 6 0.03 0.02 -0.04 0.02 0.10 -0.04 0.08 0.05 -0.12 11 6 -0.09 -0.07 0.12 0.01 0.02 0.03 0.02 0.02 -0.04 12 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 0.06 0.03 -0.06 13 1 0.01 0.00 0.00 0.09 -0.04 -0.03 -0.02 0.05 0.03 14 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 -0.08 -0.11 0.15 15 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 16 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 0.04 0.01 -0.02 18 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 -0.10 -0.07 0.16 19 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 -0.37 -0.26 0.45 28 29 30 A A A Frequencies -- 1060.8697 1074.0078 1091.9267 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3826 IR Inten -- 9.5112 138.7815 118.8273 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 2 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 3 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 4 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 5 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 6 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 7 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 8 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 9 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 10 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 11 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 12 1 -0.05 -0.35 0.27 -0.24 -0.34 0.42 0.45 0.43 -0.64 13 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 14 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 15 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 16 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 17 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 18 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 19 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 31 32 33 A A A Frequencies -- 1118.4908 1145.9327 1195.4810 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3547 3.5694 6.1165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 2 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 3 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 4 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 5 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 6 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 7 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 8 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 9 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 12 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 13 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 14 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 15 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 18 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 19 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 34 35 36 A A A Frequencies -- 1198.6417 1225.2990 1258.0409 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4626 13.9246 41.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 2 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 3 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 4 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 5 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 6 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 7 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 8 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 9 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 10 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 11 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 12 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 13 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 14 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 17 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 18 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 19 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 37 38 39 A A A Frequencies -- 1311.3360 1312.7009 1330.4695 Red. masses -- 2.2553 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4339 0.2457 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 2 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 3 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 4 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 5 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 6 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 7 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 8 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 9 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 10 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 12 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 13 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 14 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 19 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 40 41 42 A A A Frequencies -- 1350.8161 1736.9564 1790.8902 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2140 6.4267 6.4839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 3 6 -0.01 -0.09 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 4 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 5 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.01 6 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 8 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 9 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 10 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 11 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 12 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 13 1 -0.02 -0.04 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 14 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 19 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 43 44 45 A A A Frequencies -- 1803.4507 2705.5044 2720.2203 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0139 4.6041 4.6669 IR Inten -- 0.5006 55.5808 39.9287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 8 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 9 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 10 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 12 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 13 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 14 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 19 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8731 75.9152 100.4167 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 -0.01 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 7 1 -0.47 0.54 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 9 1 0.03 0.07 0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 10 6 0.02 -0.08 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 12 1 0.03 0.06 0.06 0.10 0.18 0.18 0.03 0.06 0.06 13 1 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 14 1 0.03 0.07 0.06 0.20 0.45 0.40 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.04 0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 19 1 0.25 0.43 0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0166 2781.0481 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4947 169.4836 124.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.06 0.00 -0.37 0.48 0.04 -0.19 0.24 0.02 8 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 -0.01 -0.07 0.01 9 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 10 6 0.01 0.00 0.00 0.05 0.00 0.03 0.02 0.00 0.02 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.02 -0.05 -0.01 12 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 0.02 0.03 0.03 13 1 -0.13 0.07 -0.42 0.01 0.00 0.03 0.02 -0.01 0.05 14 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 0.24 0.44 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 -0.52 0.18 -0.25 19 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 -0.10 -0.22 -0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.694221611.197081862.17365 X 0.99514 -0.07500 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143947D-45 -45.841797 -105.554637 Total V=0 0.104882D+17 16.020701 36.889028 Vib (Bot) 0.235170D-59 -59.628617 -137.299966 Vib (Bot) 1 0.371118D+01 0.569512 1.311350 Vib (Bot) 2 0.184315D+01 0.265560 0.611474 Vib (Bot) 3 0.113233D+01 0.053975 0.124282 Vib (Bot) 4 0.871324D+00 -0.059820 -0.137741 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466516 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624233 Vib (Bot) 8 0.502701D+00 -0.298691 -0.687761 Vib (Bot) 9 0.456670D+00 -0.340398 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147753 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429948 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171348D+03 2.233880 5.143699 Vib (V=0) 1 0.424471D+01 0.627848 1.445674 Vib (V=0) 2 0.240976D+01 0.381974 0.879528 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209260 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001460 0.000006395 -0.000007895 2 6 -0.000015713 -0.000003730 0.000016538 3 6 -0.000002386 0.000003331 0.000001080 4 6 -0.000008701 0.000005844 -0.000013367 5 6 -0.000001986 -0.000008499 0.000015743 6 6 0.000003719 0.000006821 0.000001658 7 1 0.000003264 0.000001197 -0.000002022 8 1 0.000000986 -0.000003455 0.000001113 9 1 -0.000000730 -0.000001345 -0.000002806 10 6 -0.000002733 -0.000000445 0.000005140 11 6 0.000004081 -0.000002427 -0.000001305 12 1 -0.000002368 -0.000000546 0.000000808 13 1 -0.000000877 -0.000000509 -0.000000478 14 1 -0.000001545 -0.000001357 0.000001449 15 16 0.000001010 -0.000028147 -0.000014621 16 8 0.000002797 0.000025718 -0.000002013 17 8 0.000019534 0.000001835 0.000000762 18 1 -0.000000753 -0.000000720 0.000000319 19 1 0.000000942 0.000000037 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028147 RMS 0.000007852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024732 RMS 0.000003957 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014217 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R4 2.88506 0.00000 0.00000 -0.00001 -0.00001 2.88504 R5 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R6 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R9 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52336 R11 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R12 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R13 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R16 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R20 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 A1 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A2 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A3 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A4 1.89801 0.00000 0.00000 0.00008 0.00008 1.89809 A5 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A6 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A7 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A8 1.89137 0.00000 0.00000 -0.00004 -0.00004 1.89132 A9 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A10 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A14 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A15 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A16 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A17 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A18 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A19 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A20 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A21 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A22 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A23 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A24 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A25 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A26 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A28 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A32 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A33 1.94223 0.00001 0.00000 0.00020 0.00020 1.94242 A34 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 D1 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D2 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D3 1.10933 0.00000 0.00000 0.00003 0.00003 1.10935 D4 2.23869 0.00000 0.00000 0.00012 0.00012 2.23882 D5 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D6 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D7 0.03631 0.00000 0.00000 0.00000 0.00000 0.03630 D8 -3.11209 0.00000 0.00000 0.00001 0.00001 -3.11209 D9 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D10 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D11 0.88005 0.00000 0.00000 -0.00015 -0.00015 0.87990 D12 -2.26453 0.00000 0.00000 -0.00020 -0.00020 -2.26472 D13 -3.14045 0.00000 0.00000 -0.00004 -0.00004 -3.14049 D14 -0.00184 0.00000 0.00000 -0.00009 -0.00009 -0.00193 D15 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D16 1.99866 0.00000 0.00000 -0.00014 -0.00014 1.99852 D17 -1.04267 0.00000 0.00000 -0.00012 -0.00012 -1.04280 D18 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D19 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D20 -0.00240 0.00000 0.00000 0.00013 0.00013 -0.00227 D21 3.12774 0.00000 0.00000 0.00023 0.00023 3.12797 D22 -3.14088 0.00000 0.00000 0.00018 0.00018 -3.14070 D23 -0.01074 0.00000 0.00000 0.00028 0.00028 -0.01046 D24 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D25 -0.00815 0.00000 0.00000 0.00008 0.00008 -0.00808 D26 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D27 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D28 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D29 -3.12032 0.00000 0.00000 -0.00008 -0.00008 -3.12040 D30 1.07973 0.00000 0.00000 -0.00005 -0.00005 1.07968 D31 2.27995 0.00000 0.00000 -0.00015 -0.00015 2.27981 D32 0.03241 0.00000 0.00000 -0.00018 -0.00018 0.03223 D33 -2.05072 0.00000 0.00000 -0.00015 -0.00015 -2.05088 D34 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D35 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D36 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00265 D37 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D38 0.88543 0.00000 0.00000 -0.00004 -0.00004 0.88539 D39 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D40 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D41 -0.01149 0.00000 0.00000 -0.00002 -0.00002 -0.01152 D42 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D43 2.08995 0.00000 0.00000 0.00001 0.00001 2.08997 D44 0.92308 0.00000 0.00000 0.00008 0.00008 0.92316 D45 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D46 2.94217 0.00000 0.00000 0.00008 0.00008 2.94225 D47 0.93816 0.00000 0.00000 -0.00009 -0.00009 0.93807 D48 -1.19477 0.00000 0.00000 0.00012 0.00012 -1.19465 D49 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D50 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D51 -1.88207 0.00001 0.00000 0.00024 0.00024 -1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-7.467365D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,17) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,15) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,13) 1.083 -DE/DX = 0.0 ! ! R15 R(7,10) 1.082 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0807 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4559 -DE/DX = 0.0 ! ! R20 R(15,17) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9744 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0238 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7477 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.714 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.7967 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3284 -DE/DX = 0.0 ! ! A8 A(3,2,17) 108.3675 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.324 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6044 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1546 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0137 -DE/DX = 0.0 ! ! A18 A(4,5,15) 104.0189 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.8221 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.0632 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6726 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.3897 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.5601 -DE/DX = 0.0 ! ! A27 A(7,10,19) 113.0464 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6087 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.4198 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.9636 -DE/DX = 0.0 ! ! A31 A(5,15,16) 107.0713 -DE/DX = 0.0 ! ! A32 A(5,15,17) 96.9288 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.2815 -DE/DX = 0.0 ! ! A34 A(2,17,15) 116.5648 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1871 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.3836 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 63.5597 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.2677 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -1.1617 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -114.9856 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.3099 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -179.4918 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.1181 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.4231 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -129.7479 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -179.9344 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -0.1055 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -65.3139 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 114.515 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -59.7407 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 57.258 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) 178.9075 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.1373 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.2063 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -179.9591 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.6154 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -179.7085 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -0.4672 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 0.097 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.3383 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.0062 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -178.781 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 61.8642 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 130.6317 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 1.857 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) -117.4978 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -179.4309 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) -0.5219 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -0.1515 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) 178.7576 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -128.9053 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 178.9784 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -0.6584 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) -60.6176 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) 119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) 52.8888 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) -61.9326 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) 168.574 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) 53.7526 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) -68.4551 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) 176.7234 -DE/DX = 0.0 ! ! D50 D(5,15,17,2) 3.5541 -DE/DX = 0.0 ! ! 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4,0.00001337,0.00000199,0.00000850,-0.00001574,-0.00000372,-0.00000682 ,-0.00000166,-0.00000326,-0.00000120,0.00000202,-0.00000099,0.00000345 ,-0.00000111,0.00000073,0.00000134,0.00000281,0.00000273,0.00000044,-0 .00000514,-0.00000408,0.00000243,0.00000130,0.00000237,0.00000055,-0.0 0000081,0.00000088,0.00000051,0.00000048,0.00000155,0.00000136,-0.0000 0145,-0.00000101,0.00002815,0.00001462,-0.00000280,-0.00002572,0.00000 201,-0.00001953,-0.00000184,-0.00000076,0.00000075,0.00000072,-0.00000 032,-0.00000094,-0.00000004,0.00000010|||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:02:20 2018.