Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6588. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Desktop\EX 3\exo\xlt15exoproduct.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.22579 0.32484 -0.162 C 2.16022 1.20729 0.0287 C 0.86583 0.71342 0.23141 C 0.63459 -0.67661 0.24093 C 1.71009 -1.55632 0.03595 C 2.99815 -1.05593 -0.16246 H -0.7176 1.64065 1.41134 H 4.23187 0.71114 -0.31521 H 2.33726 2.2822 0.01619 C -0.30505 1.64243 0.38436 C -0.73124 -1.19721 0.48973 H 1.54179 -2.63154 0.03741 H 3.82892 -1.74318 -0.31772 H -0.97294 -1.14726 1.574 S -2.01532 -0.27014 -0.45228 O -3.15656 -0.24193 0.46412 H -0.08032 2.6867 0.08733 H -0.83479 -2.26664 0.22921 O -1.32448 1.26009 -0.54682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 1.4002 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.5025 estimate D2E/DX2 ! ! R8 R(4,5) 1.4045 estimate D2E/DX2 ! ! R9 R(4,11) 1.4827 estimate D2E/DX2 ! ! R10 R(5,6) 1.396 estimate D2E/DX2 ! ! R11 R(5,12) 1.0883 estimate D2E/DX2 ! ! R12 R(6,13) 1.0893 estimate D2E/DX2 ! ! R13 R(7,10) 1.1067 estimate D2E/DX2 ! ! R14 R(10,17) 1.1087 estimate D2E/DX2 ! ! R15 R(10,19) 1.4327 estimate D2E/DX2 ! ! R16 R(11,14) 1.112 estimate D2E/DX2 ! ! R17 R(11,15) 1.8427 estimate D2E/DX2 ! ! R18 R(11,18) 1.1056 estimate D2E/DX2 ! ! R19 R(15,16) 1.4639 estimate D2E/DX2 ! ! R20 R(15,19) 1.6816 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9582 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0107 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0304 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1478 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8586 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9933 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0402 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.1363 estimate D2E/DX2 ! ! A9 A(4,3,10) 118.7744 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.4199 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9096 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.6618 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1834 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0129 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8027 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2462 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.8999 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.854 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.5794 estimate D2E/DX2 ! ! A20 A(3,10,17) 113.4002 estimate D2E/DX2 ! ! A21 A(3,10,19) 108.8649 estimate D2E/DX2 ! ! A22 A(7,10,17) 109.0061 estimate D2E/DX2 ! ! A23 A(7,10,19) 109.7218 estimate D2E/DX2 ! ! A24 A(17,10,19) 102.7951 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.3691 estimate D2E/DX2 ! ! A26 A(4,11,15) 112.3018 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.7291 estimate D2E/DX2 ! ! A28 A(14,11,15) 108.9288 estimate D2E/DX2 ! ! A29 A(14,11,18) 104.6463 estimate D2E/DX2 ! ! A30 A(15,11,18) 107.513 estimate D2E/DX2 ! ! A31 A(11,15,16) 103.4694 estimate D2E/DX2 ! ! A32 A(11,15,19) 101.5528 estimate D2E/DX2 ! ! A33 A(16,15,19) 109.7513 estimate D2E/DX2 ! ! A34 A(10,19,15) 119.9096 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.5683 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2282 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.7417 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.4618 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.4236 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.605 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.8865 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0849 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1217 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.5444 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.6745 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.2518 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.4668 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.4652 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.0165 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.0515 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -110.8246 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 13.5266 estimate D2E/DX2 ! ! D19 D(2,3,10,19) 127.2846 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 71.7208 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -163.9281 estimate D2E/DX2 ! ! D22 D(4,3,10,19) -50.1701 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.6122 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.7558 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.3117 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 1.3204 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -77.5198 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 44.2356 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 165.8674 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 101.3987 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -136.8459 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -15.214 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1699 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.8015 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.8027 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.1687 estimate D2E/DX2 ! ! D37 D(3,10,19,15) 60.9727 estimate D2E/DX2 ! ! D38 D(7,10,19,15) -62.6371 estimate D2E/DX2 ! ! D39 D(17,10,19,15) -178.4977 estimate D2E/DX2 ! ! D40 D(4,11,15,16) -144.012 estimate D2E/DX2 ! ! D41 D(4,11,15,19) -30.2059 estimate D2E/DX2 ! ! D42 D(14,11,15,16) -21.4388 estimate D2E/DX2 ! ! D43 D(14,11,15,19) 92.3673 estimate D2E/DX2 ! ! D44 D(18,11,15,16) 91.4232 estimate D2E/DX2 ! ! D45 D(18,11,15,19) -154.7707 estimate D2E/DX2 ! ! D46 D(11,15,19,10) -20.8387 estimate D2E/DX2 ! ! D47 D(16,15,19,10) 88.1875 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.225788 0.324842 -0.162004 2 6 0 2.160217 1.207294 0.028698 3 6 0 0.865825 0.713424 0.231405 4 6 0 0.634593 -0.676614 0.240926 5 6 0 1.710093 -1.556319 0.035945 6 6 0 2.998146 -1.055925 -0.162462 7 1 0 -0.717600 1.640651 1.411343 8 1 0 4.231867 0.711142 -0.315209 9 1 0 2.337255 2.282200 0.016194 10 6 0 -0.305050 1.642430 0.384360 11 6 0 -0.731240 -1.197206 0.489725 12 1 0 1.541786 -2.631536 0.037410 13 1 0 3.828919 -1.743177 -0.317715 14 1 0 -0.972939 -1.147262 1.574002 15 16 0 -2.015319 -0.270136 -0.452276 16 8 0 -3.156559 -0.241933 0.464124 17 1 0 -0.080321 2.686696 0.087331 18 1 0 -0.834793 -2.266644 0.229206 19 8 0 -1.324476 1.260087 -0.546824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396614 0.000000 3 C 2.423880 1.400160 0.000000 4 C 2.807055 2.433450 1.409172 0.000000 5 C 2.423898 2.800039 2.429553 1.404492 0.000000 6 C 1.399407 2.420915 2.798664 2.427546 1.396009 7 H 4.444894 3.222008 2.181568 2.927118 4.243351 8 H 1.088529 2.157817 3.410136 3.895579 3.409404 9 H 2.156964 1.089459 2.161592 3.421132 3.889467 10 C 3.808066 2.528513 1.502463 2.506286 3.796602 11 C 4.289458 3.788758 2.503568 1.482706 2.508981 12 H 3.408196 3.888335 3.418086 2.164749 1.088311 13 H 2.159795 3.407323 3.887975 3.413701 2.156250 14 H 4.775994 4.212905 2.940369 2.140738 3.119552 15 S 5.282751 4.455248 3.120224 2.769077 3.971312 16 O 6.437983 5.527926 4.140826 3.822512 5.059175 17 H 4.070734 2.685531 2.193115 3.441881 4.605583 18 H 4.832925 4.591136 3.431168 2.165047 2.649218 19 O 4.661295 3.532294 2.387865 2.865190 4.180953 6 7 8 9 10 6 C 0.000000 7 H 4.853365 0.000000 8 H 2.160538 5.323739 0.000000 9 H 3.407605 3.419088 2.483466 0.000000 10 C 4.300144 1.106750 4.684048 2.743470 0.000000 11 C 3.788618 2.983789 5.377931 4.663278 2.873373 12 H 2.154874 5.024351 4.305156 4.977753 4.668829 13 H 1.089313 5.925434 2.487178 4.305835 5.389336 14 H 4.335109 2.804303 5.840615 5.014515 3.105432 15 S 5.082941 2.967871 6.325269 5.067424 2.698683 16 O 6.239839 3.223332 7.490297 6.062498 3.418814 17 H 4.852481 1.803702 4.760233 2.452214 1.108702 18 H 4.038647 4.083887 5.902088 5.549707 3.947855 19 O 4.919015 2.085077 5.588196 3.843173 1.432662 11 12 13 14 15 11 C 0.000000 12 H 2.725535 0.000000 13 H 4.663163 2.479168 0.000000 14 H 1.112011 3.299701 5.195339 0.000000 15 S 1.842738 4.297557 6.028522 2.441661 0.000000 16 O 2.606794 5.288358 7.187622 2.611445 1.463903 17 H 3.958574 5.560334 5.921992 4.207873 3.574668 18 H 1.105573 2.412065 4.724759 1.755157 2.417458 19 O 2.732151 4.868420 5.969051 3.227508 1.681602 16 17 18 19 16 O 0.000000 17 H 4.264045 0.000000 18 H 3.089537 5.012478 0.000000 19 O 2.575773 1.996318 3.644152 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.162060 0.438623 -0.139683 2 6 0 2.066218 1.278092 0.072336 3 6 0 0.787670 0.734806 0.247277 4 6 0 0.603031 -0.661643 0.207226 5 6 0 1.708807 -1.497545 -0.018887 6 6 0 2.980770 -0.948102 -0.189359 7 1 0 -0.834271 1.567636 1.445167 8 1 0 4.155712 0.863178 -0.271226 9 1 0 2.207263 2.358074 0.098154 10 6 0 -0.414704 1.618583 0.422297 11 6 0 -0.746350 -1.235583 0.426723 12 1 0 1.576576 -2.577166 -0.055675 13 1 0 3.835166 -1.601616 -0.361202 14 1 0 -0.997306 -1.231172 1.510038 15 16 0 -2.053994 -0.319682 -0.493535 16 8 0 -3.202040 -0.361058 0.413820 17 1 0 -0.222942 2.679371 0.163111 18 1 0 -0.812191 -2.298234 0.128847 19 8 0 -1.414100 1.234990 -0.529850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186204 0.6905566 0.5684820 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.975427878093 0.828876587768 -0.263962397019 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.904586108053 2.415242908566 0.136695329836 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.488480421974 1.388582453463 0.467285478876 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 1.139564042725 -1.250323203288 0.391600484143 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.229176445228 -2.829949400599 -0.035690657837 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.632839621264 -1.791652954996 -0.357836507346 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.576543544721 2.962403212879 2.730969429258 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.853157363867 1.631170151443 -0.512542013023 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 4.171123180779 4.456113320615 0.185484316752 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 -0.783676791312 3.058677920994 0.798025538136 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 -1.410396982478 -2.334914179794 0.806389593683 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 2.979297230123 -4.870138478363 -0.105210992423 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.247413439003 -3.026615587543 -0.682572503472 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 -1.884634285163 -2.326577433642 2.853558147467 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 -3.881486289961 -0.604110782144 -0.932645602877 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 -6.050978312472 -0.682300421646 0.782005830802 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 H17 Shell 17 S 6 bf 52 - 52 -0.421300147913 5.063276647524 0.308235360237 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 H18 Shell 18 S 6 bf 53 - 53 -1.534818185365 -4.343032552936 0.243486021637 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 O19 Shell 19 SP 6 bf 54 - 57 -2.672261546594 2.333791976852 -1.001270742708 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667002390 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) = -0.788706426490E-01 A.U. after 21 cycles NFock= 20 Conv=0.81D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11230 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45628 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35908 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03074 0.04478 Alpha virt. eigenvalues -- 0.08332 0.11278 0.12338 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11230 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.02882 0.30161 -0.21280 -0.33313 0.10964 2 1PX -0.01752 -0.11329 0.04745 0.04894 0.05334 3 1PY -0.00498 -0.04304 0.04328 -0.01814 -0.15362 4 1PZ 0.00216 0.01494 -0.00569 -0.00781 -0.01728 5 2 C 1S 0.04816 0.32922 -0.11857 -0.29845 -0.26230 6 1PX -0.02323 -0.03697 -0.06251 -0.06750 0.14748 7 1PY -0.01916 -0.11789 0.06662 0.03248 -0.03025 8 1PZ 0.00124 -0.00075 0.00872 0.01387 -0.02764 9 3 C 1S 0.13837 0.38674 0.06258 -0.00689 -0.39685 10 1PX -0.04567 0.06098 -0.15193 -0.11128 0.00365 11 1PY -0.02792 -0.06367 0.06642 -0.16756 -0.10361 12 1PZ -0.00255 -0.01724 0.00572 0.01743 -0.01843 13 4 C 1S 0.16182 0.36636 -0.05405 0.40521 -0.03681 14 1PX -0.04839 0.09410 -0.09511 -0.10378 0.07478 15 1PY 0.02251 0.06067 0.05189 -0.10686 -0.16875 16 1PZ 0.00185 -0.01201 0.01067 0.01593 -0.02847 17 5 C 1S 0.06074 0.31982 -0.18969 0.18541 0.29813 18 1PX -0.02554 0.00047 -0.04193 -0.16790 0.10225 19 1PY 0.02486 0.12437 -0.05126 -0.00262 0.00484 20 1PZ 0.00450 0.00711 0.00218 0.02798 -0.01731 21 6 C 1S 0.03084 0.30216 -0.22925 -0.15384 0.35747 22 1PX -0.01766 -0.09682 0.04774 -0.06046 -0.04628 23 1PY 0.00772 0.06940 -0.04222 -0.11346 -0.02789 24 1PZ 0.00308 0.01924 -0.01024 0.00360 0.00554 25 7 H 1S 0.06924 0.06545 0.13100 -0.02712 -0.11040 26 8 H 1S 0.00589 0.08462 -0.06891 -0.13344 0.04509 27 9 H 1S 0.01417 0.09822 -0.02470 -0.12507 -0.12709 28 10 C 1S 0.15806 0.18678 0.35684 -0.09999 -0.26152 29 1PX -0.04323 0.04693 -0.10974 0.03404 -0.18840 30 1PY -0.07043 -0.05136 -0.06273 -0.03294 0.00347 31 1PZ -0.03865 -0.02783 -0.10838 0.04601 -0.06763 32 11 C 1S 0.23488 0.08872 -0.00193 0.43908 -0.02209 33 1PX -0.04806 0.10045 0.01276 0.11234 -0.00021 34 1PY 0.07127 0.02478 0.03134 0.01361 -0.02598 35 1PZ -0.03122 -0.00378 -0.00085 -0.01423 -0.01594 36 12 H 1S 0.02073 0.09267 -0.06098 0.09865 0.12772 37 13 H 1S 0.00656 0.08521 -0.07515 -0.05974 0.15280 38 14 H 1S 0.09896 0.02961 -0.00317 0.17469 -0.01939 39 15 S 1S 0.57437 -0.15513 -0.07979 0.02131 0.06550 40 1PX -0.07178 0.12569 0.19022 0.13912 0.07446 41 1PY 0.05971 0.00897 0.12899 -0.10041 0.12318 42 1PZ 0.23089 -0.07332 -0.07928 0.00425 -0.04555 43 1D 0 -0.01036 -0.00218 -0.01191 -0.00177 -0.01379 44 1D+1 -0.04491 0.02887 0.03579 0.02806 0.00938 45 1D-1 -0.00797 0.00336 0.00621 -0.00723 -0.00091 46 1D+2 0.02841 -0.01398 -0.02908 -0.00170 -0.02537 47 1D-2 0.00981 -0.00138 0.01287 -0.01702 0.01398 48 16 O 1S 0.47280 -0.25357 -0.32822 -0.18031 -0.13636 49 1PX 0.23057 -0.09117 -0.09275 -0.02289 -0.01861 50 1PY 0.01614 -0.00234 0.01626 -0.02174 0.02066 51 1PZ -0.14807 0.07372 0.08300 0.04211 0.01468 52 17 H 1S 0.04244 0.07005 0.12982 -0.06351 -0.12510 53 18 H 1S 0.08055 0.03124 -0.01727 0.19316 0.00581 54 19 O 1S 0.31771 0.08620 0.59059 -0.22826 0.42038 55 1PX 0.00153 0.07643 0.13973 -0.01520 -0.07407 56 1PY -0.12365 0.02166 -0.01136 -0.02586 -0.08723 57 1PZ 0.08764 0.03634 0.14007 -0.03895 -0.01484 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 1 1 C 1S -0.28153 0.25239 -0.13754 -0.21487 0.20194 2 1PX 0.03516 0.12514 0.02712 -0.12413 0.07233 3 1PY -0.14748 -0.12665 -0.21034 0.13567 0.16087 4 1PZ -0.01316 -0.02609 -0.01486 0.02625 -0.00027 5 2 C 1S -0.28276 -0.14751 -0.15915 0.29610 -0.08838 6 1PX -0.13762 0.12727 -0.20073 -0.07588 0.25643 7 1PY 0.02518 0.02428 -0.04844 0.17451 -0.01268 8 1PZ 0.02252 -0.01734 0.03228 0.02049 -0.03242 9 3 C 1S 0.06084 -0.17408 0.25676 -0.08903 -0.17724 10 1PX -0.13281 -0.18334 -0.07190 0.15283 -0.13970 11 1PY 0.02581 0.13279 -0.01077 0.31351 -0.07143 12 1PZ 0.02318 0.04219 0.02150 -0.00817 0.04297 13 4 C 1S 0.03628 -0.19468 -0.09650 -0.27788 0.12584 14 1PX 0.16233 -0.19861 -0.00244 0.06804 0.12728 15 1PY -0.00940 -0.07078 0.26419 -0.21015 -0.11527 16 1PZ -0.02006 0.03667 -0.00780 -0.03372 -0.05083 17 5 C 1S 0.32157 -0.12993 -0.10625 0.29631 0.15558 18 1PX 0.07392 0.14234 0.21250 0.10417 -0.21885 19 1PY -0.00094 -0.05813 0.04913 -0.17986 0.00893 20 1PZ -0.01013 -0.02394 -0.03728 -0.02997 0.02803 21 6 C 1S 0.17379 0.28159 0.23897 -0.00884 -0.21957 22 1PX -0.10729 0.14775 0.04876 -0.15950 -0.08252 23 1PY -0.16598 0.07252 -0.05629 -0.24044 0.11954 24 1PZ 0.00816 -0.01868 -0.01235 0.01054 0.01784 25 7 H 1S 0.13829 0.17870 0.00808 0.03656 0.21471 26 8 H 1S -0.13982 0.15258 -0.09410 -0.13354 0.17224 27 9 H 1S -0.12242 -0.04090 -0.11563 0.23102 -0.02775 28 10 C 1S 0.31616 0.32924 -0.01613 0.07257 0.21352 29 1PX 0.00071 -0.02272 0.18231 0.05143 -0.05785 30 1PY 0.03982 0.06795 -0.11720 0.11137 0.06486 31 1PZ 0.00539 0.05847 0.09851 0.03177 0.19052 32 11 C 1S -0.28640 0.31238 -0.14565 0.07591 -0.24474 33 1PX 0.05554 -0.08791 -0.14098 -0.16008 0.04928 34 1PY -0.01419 -0.04059 0.14326 -0.10423 0.12484 35 1PZ 0.02117 0.02606 -0.06544 -0.03028 -0.12452 36 12 H 1S 0.14054 -0.03237 -0.09218 0.23353 0.07975 37 13 H 1S 0.08577 0.16988 0.14991 0.00684 -0.18705 38 14 H 1S -0.11968 0.16412 -0.08369 0.03767 -0.18891 39 15 S 1S -0.20814 0.00453 0.34664 0.20736 0.26401 40 1PX -0.19769 0.07302 0.12413 0.06904 0.00262 41 1PY -0.02251 -0.17526 0.07644 -0.03443 0.07855 42 1PZ 0.02454 0.07027 -0.03670 -0.00270 -0.03212 43 1D 0 0.01540 0.01135 -0.01278 -0.00284 -0.00539 44 1D+1 -0.03381 0.02108 0.01736 0.01344 -0.00242 45 1D-1 0.01240 -0.00377 -0.00400 -0.00722 0.01463 46 1D+2 0.02763 0.01450 -0.02148 -0.01443 -0.00335 47 1D-2 0.00175 -0.02551 0.01194 -0.00637 0.00879 48 16 O 1S 0.31525 -0.07372 -0.32431 -0.21800 -0.23228 49 1PX -0.00606 0.01693 0.07909 0.06254 0.10081 50 1PY 0.00097 -0.04314 0.02467 -0.01174 0.04706 51 1PZ -0.02634 0.02773 -0.04606 -0.02817 -0.09749 52 17 H 1S 0.15461 0.16838 -0.06452 0.10068 0.10417 53 18 H 1S -0.12283 0.16056 -0.13170 0.10640 -0.16637 54 19 O 1S -0.08374 -0.24310 -0.18644 -0.04583 -0.21341 55 1PX 0.12540 0.14191 -0.11610 -0.04447 -0.06441 56 1PY 0.17185 0.11875 -0.27789 -0.04803 -0.13052 57 1PZ 0.09450 0.11669 -0.06996 -0.01424 0.10092 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 1 1 C 1S 0.03844 0.03725 -0.04108 -0.18075 0.02871 2 1PX 0.26518 0.15833 -0.17697 -0.04859 0.25160 3 1PY 0.10420 0.14052 0.23747 -0.03070 0.11480 4 1PZ -0.02726 -0.05751 0.05481 0.00392 0.02306 5 2 C 1S 0.03857 -0.00533 0.09329 0.15713 -0.03794 6 1PX 0.02199 0.05161 0.26976 0.03160 -0.09104 7 1PY 0.25996 0.11298 0.00572 0.28852 -0.05110 8 1PZ 0.02915 -0.08367 -0.01474 0.00831 0.08680 9 3 C 1S 0.06810 0.06451 -0.06232 -0.17873 0.13573 10 1PX -0.18135 -0.15373 -0.10706 0.11731 0.11784 11 1PY 0.12231 -0.03136 -0.21154 -0.14942 -0.12638 12 1PZ 0.08368 -0.16318 0.06372 -0.02184 0.10422 13 4 C 1S 0.06681 0.02998 -0.05290 0.24021 -0.00065 14 1PX -0.20282 -0.05701 -0.09551 -0.11242 0.14561 15 1PY -0.07407 0.08339 0.21917 -0.03943 0.14490 16 1PZ 0.06867 -0.14525 0.09181 0.00676 0.18153 17 5 C 1S 0.03358 0.06293 0.04005 -0.15563 0.03947 18 1PX -0.04290 -0.01440 0.28512 -0.01584 -0.05064 19 1PY -0.25688 -0.15128 -0.05921 0.20955 -0.18663 20 1PZ 0.00864 -0.07690 -0.01950 0.01004 0.10816 21 6 C 1S 0.04048 -0.03238 0.00466 0.16904 -0.07553 22 1PX 0.23235 0.07050 -0.19027 0.19238 0.17188 23 1PY -0.16727 -0.12519 -0.21918 -0.15780 -0.13110 24 1PZ -0.03852 -0.05539 0.03266 -0.04178 0.03282 25 7 H 1S 0.02636 -0.30177 0.12064 0.04622 -0.00100 26 8 H 1S 0.20296 0.15522 -0.07090 -0.13246 0.20677 27 9 H 1S 0.18615 0.07276 0.06734 0.28576 -0.06263 28 10 C 1S -0.00199 -0.08252 -0.03517 -0.02651 -0.05991 29 1PX 0.21511 0.04226 -0.22891 -0.20737 -0.08369 30 1PY -0.12627 -0.14212 -0.26938 0.23072 0.03093 31 1PZ 0.12693 -0.41103 0.11735 0.02125 0.00698 32 11 C 1S -0.01645 -0.08219 0.01184 -0.02108 -0.03934 33 1PX 0.26020 -0.05449 -0.08206 0.21047 -0.10967 34 1PY 0.06261 0.11486 0.21997 0.20520 -0.03513 35 1PZ 0.04479 -0.25862 0.16689 -0.08425 0.36909 36 12 H 1S 0.18177 0.13181 0.03167 -0.22683 0.15306 37 13 H 1S 0.20694 0.07686 -0.01289 0.26177 0.10789 38 14 H 1S -0.01737 -0.19344 0.12516 -0.09558 0.23448 39 15 S 1S -0.12123 0.11033 -0.11813 0.06877 0.00582 40 1PX -0.00269 0.05911 0.10615 -0.07570 -0.25219 41 1PY 0.25135 -0.26502 0.01276 -0.02643 -0.04562 42 1PZ -0.08079 0.01991 0.15003 0.01180 0.07934 43 1D 0 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0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76049 42 1PZ 0.00000 1.06319 43 1D 0 0.00000 0.00000 0.08266 44 1D+1 0.00000 0.00000 0.00000 0.06926 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02895 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06670 47 1D-2 0.00000 0.10862 48 16 O 1S 0.00000 0.00000 1.88471 49 1PX 0.00000 0.00000 0.00000 1.46020 50 1PY 0.00000 0.00000 0.00000 0.00000 1.69502 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.65967 52 17 H 1S 0.00000 0.84572 53 18 H 1S 0.00000 0.00000 0.81069 54 19 O 1S 0.00000 0.00000 0.00000 1.86895 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59221 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50317 57 1PZ 0.00000 1.59784 Gross orbital populations: 1 1 1 C 1S 1.10544 2 1PX 1.05210 3 1PY 0.99096 4 1PZ 1.01858 5 2 C 1S 1.10614 6 1PX 0.97010 7 1PY 1.06331 8 1PZ 0.98387 9 3 C 1S 1.10299 10 1PX 0.97856 11 1PY 0.98152 12 1PZ 1.03927 13 4 C 1S 1.08015 14 1PX 0.91934 15 1PY 0.94678 16 1PZ 0.96075 17 5 C 1S 1.10869 18 1PX 0.98508 19 1PY 1.07188 20 1PZ 1.04103 21 6 C 1S 1.10538 22 1PX 1.02330 23 1PY 1.00375 24 1PZ 0.97841 25 7 H 1S 0.86361 26 8 H 1S 0.84898 27 9 H 1S 0.85088 28 10 C 1S 1.09755 29 1PX 0.88348 30 1PY 1.05144 31 1PZ 0.98555 32 11 C 1S 1.13508 33 1PX 1.09464 34 1PY 1.17683 35 1PZ 1.20486 36 12 H 1S 0.84607 37 13 H 1S 0.85399 38 14 H 1S 0.79210 39 15 S 1S 1.84001 40 1PX 0.75952 41 1PY 0.76049 42 1PZ 1.06319 43 1D 0 0.08266 44 1D+1 0.06926 45 1D-1 0.02895 46 1D+2 0.06670 47 1D-2 0.10862 48 16 O 1S 1.88471 49 1PX 1.46020 50 1PY 1.69502 51 1PZ 1.65967 52 17 H 1S 0.84572 53 18 H 1S 0.81069 54 19 O 1S 1.86895 55 1PX 1.59221 56 1PY 1.50317 57 1PZ 1.59784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167084 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123430 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102352 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.907024 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206674 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110838 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.863608 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848978 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850884 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.018016 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611401 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846066 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.853985 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.792097 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779397 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699599 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845720 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810686 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 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 H 0.000000 18 H 0.000000 19 O 6.562162 Mulliken charges: 1 1 C -0.167084 2 C -0.123430 3 C -0.102352 4 C 0.092976 5 C -0.206674 6 C -0.110838 7 H 0.136392 8 H 0.151022 9 H 0.149116 10 C -0.018016 11 C -0.611401 12 H 0.153934 13 H 0.146015 14 H 0.207903 15 S 1.220603 16 O -0.699599 17 H 0.154280 18 H 0.189314 19 O -0.562162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016062 2 C 0.025686 3 C -0.102352 4 C 0.092976 5 C -0.052740 6 C 0.035177 10 C 0.272656 11 C -0.214184 15 S 1.220603 16 O -0.699599 19 O -0.562162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0874 Y= -0.8261 Z= -0.6321 Tot= 4.2177 N-N= 3.410667002390D+02 E-N=-6.103375750076D+02 KE=-3.436848064792D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159758 -0.937890 2 O -1.112297 -1.079589 3 O -1.071543 -0.938561 4 O -1.004084 -0.990065 5 O -0.982657 -0.936462 6 O -0.916753 -0.876757 7 O -0.870837 -0.846042 8 O -0.806704 -0.727217 9 O -0.787761 -0.760755 10 O -0.716876 -0.689346 11 O -0.653529 -0.585872 12 O -0.621495 -0.559823 13 O -0.610652 -0.550935 14 O -0.586609 -0.584610 15 O -0.563173 -0.500526 16 O -0.544526 -0.497306 17 O -0.535538 -0.492268 18 O -0.527463 -0.491677 19 O -0.518536 -0.446871 20 O -0.494397 -0.437370 21 O -0.476441 -0.434498 22 O -0.468012 -0.421049 23 O -0.456277 -0.360029 24 O -0.448989 -0.416116 25 O -0.406939 -0.292113 26 O -0.399256 -0.282672 27 O -0.366317 -0.388641 28 O -0.359076 -0.383913 29 O -0.326049 -0.275266 30 V -0.005197 -0.252423 31 V -0.002218 -0.275474 32 V 0.010352 -0.147068 33 V 0.030736 -0.158016 34 V 0.044785 -0.116262 35 V 0.083324 -0.234824 36 V 0.112778 -0.148424 37 V 0.123376 -0.197965 38 V 0.133292 -0.196823 39 V 0.156984 -0.230158 40 V 0.164071 -0.217077 41 V 0.168721 -0.170911 42 V 0.173508 -0.205783 43 V 0.175708 -0.223075 44 V 0.183137 -0.228189 45 V 0.190263 -0.240749 46 V 0.195212 -0.245288 47 V 0.199049 -0.258038 48 V 0.204283 -0.250296 49 V 0.207758 -0.123938 50 V 0.209971 -0.213530 51 V 0.213682 -0.148749 52 V 0.215011 -0.226630 53 V 0.217784 -0.228647 54 V 0.221409 -0.192294 55 V 0.230006 -0.123155 56 V 0.234152 -0.106425 57 V 0.266207 -0.030337 Total kinetic energy from orbitals=-3.436848064792D+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 0.000015586 0.000018723 0.000132178 2 6 -0.000019993 -0.000011015 0.000078710 3 6 0.000013735 -0.000009151 -0.000042118 4 6 0.000000657 -0.000016602 -0.000087156 5 6 0.000050062 0.000018697 -0.000052450 6 6 0.000012568 0.000020866 0.000066813 7 1 -0.000003015 0.000001255 -0.000011435 8 1 -0.000014607 -0.000003692 0.000021678 9 1 -0.000005366 -0.000005403 0.000011014 10 6 -0.000015723 -0.000020909 -0.000099172 11 6 -0.000020875 -0.000081358 -0.000143213 12 1 0.000007347 0.000006343 -0.000009055 13 1 -0.000001358 0.000004100 0.000009367 14 1 0.000010974 -0.000020278 -0.000057004 15 16 -0.000261372 0.000007635 0.000170992 16 8 0.000232043 0.000129326 0.000186664 17 1 -0.000001485 -0.000003922 -0.000010333 18 1 0.000004230 0.000042006 -0.000018134 19 8 -0.000003408 -0.000076622 -0.000147346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261372 RMS 0.000075089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321726 RMS 0.000099484 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00800 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04307 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10011 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32947 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35009 0.36471 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89990 RFO step: Lambda=-4.16246937D-05 EMin= 7.99505831D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01068538 RMS(Int)= 0.00007085 Iteration 2 RMS(Cart)= 0.00008640 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63922 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R2 2.64450 -0.00001 0.00000 -0.00016 -0.00016 2.64433 R3 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R4 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R5 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R6 2.66295 -0.00002 0.00000 0.00029 0.00029 2.66324 R7 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R8 2.65411 0.00003 0.00000 0.00017 0.00017 2.65427 R9 2.80191 0.00003 0.00000 0.00050 0.00050 2.80241 R10 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63806 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R13 2.09145 -0.00001 0.00000 -0.00003 -0.00003 2.09142 R14 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R15 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R16 2.10140 -0.00006 0.00000 -0.00018 -0.00018 2.10122 R17 3.48227 -0.00007 0.00000 -0.00008 -0.00009 3.48218 R18 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R19 2.76638 -0.00006 0.00000 -0.00007 -0.00007 2.76631 R20 3.17777 -0.00007 0.00000 -0.00047 -0.00047 3.17730 A1 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A2 2.09458 0.00000 0.00000 0.00007 0.00007 2.09465 A3 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A4 2.09697 0.00001 0.00000 0.00027 0.00026 2.09724 A5 2.09193 0.00000 0.00000 -0.00009 -0.00009 2.09184 A6 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A7 2.09510 0.00003 0.00000 0.00008 0.00009 2.09518 A8 2.11423 -0.00007 0.00000 -0.00133 -0.00131 2.11292 A9 2.07300 0.00003 0.00000 0.00132 0.00130 2.07430 A10 2.08427 -0.00003 0.00000 -0.00055 -0.00055 2.08372 A11 2.09282 -0.00018 0.00000 0.00123 0.00120 2.09401 A12 2.10595 0.00020 0.00000 -0.00078 -0.00077 2.10518 A13 2.09760 -0.00002 0.00000 0.00035 0.00035 2.09794 A14 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A15 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09071 A16 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A17 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A18 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A19 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96466 A20 1.97921 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A21 1.90005 0.00028 0.00000 0.00157 0.00155 1.90160 A22 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A23 1.91501 -0.00017 0.00000 -0.00113 -0.00112 1.91388 A24 1.79411 -0.00001 0.00000 0.00042 0.00043 1.79455 A25 1.92630 -0.00018 0.00000 -0.00176 -0.00175 1.92455 A26 1.96004 0.00022 0.00000 0.00347 0.00343 1.96347 A27 1.96749 0.00006 0.00000 0.00021 0.00021 1.96771 A28 1.90117 -0.00014 0.00000 -0.00204 -0.00203 1.89913 A29 1.82642 0.00003 0.00000 -0.00058 -0.00059 1.82584 A30 1.87646 -0.00001 0.00000 0.00038 0.00039 1.87685 A31 1.80588 -0.00020 0.00000 -0.00149 -0.00148 1.80440 A32 1.77243 0.00009 0.00000 0.00075 0.00069 1.77312 A33 1.91552 -0.00007 0.00000 -0.00209 -0.00208 1.91344 A34 2.09282 -0.00024 0.00000 -0.00131 -0.00135 2.09147 D1 0.00992 0.00007 0.00000 0.00298 0.00298 0.01290 D2 -3.12812 0.00002 0.00000 0.00083 0.00083 -3.12729 D3 -3.13709 0.00004 0.00000 0.00177 0.00177 -3.13532 D4 0.00806 -0.00001 0.00000 -0.00039 -0.00039 0.00767 D5 -0.00739 -0.00004 0.00000 -0.00189 -0.00189 -0.00928 D6 3.13470 -0.00002 0.00000 -0.00076 -0.00077 3.13393 D7 3.13961 -0.00001 0.00000 -0.00067 -0.00067 3.13894 D8 -0.00148 0.00001 0.00000 0.00045 0.00045 -0.00103 D9 -0.00212 -0.00002 0.00000 -0.00045 -0.00045 -0.00257 D10 -3.09873 -0.00006 0.00000 -0.00256 -0.00256 -3.10129 D11 3.13591 0.00003 0.00000 0.00171 0.00171 3.13762 D12 0.03930 -0.00001 0.00000 -0.00040 -0.00040 0.03890 D13 -0.00815 -0.00006 0.00000 -0.00315 -0.00315 -0.01130 D14 3.11481 -0.00016 0.00000 -0.00978 -0.00978 3.10503 D15 3.08952 -0.00002 0.00000 -0.00115 -0.00115 3.08837 D16 -0.07071 -0.00012 0.00000 -0.00778 -0.00778 -0.07849 D17 -1.93425 0.00009 0.00000 0.01105 0.01104 -1.92321 D18 0.23608 0.00003 0.00000 0.01026 0.01026 0.24634 D19 2.22154 0.00017 0.00000 0.01152 0.01152 2.23306 D20 1.25176 0.00005 0.00000 0.00899 0.00899 1.26075 D21 -2.86109 -0.00001 0.00000 0.00820 0.00820 -2.85288 D22 -0.87563 0.00012 0.00000 0.00946 0.00947 -0.86617 D23 0.01068 0.00009 0.00000 0.00424 0.00425 0.01493 D24 -3.13733 0.00000 0.00000 -0.00046 -0.00046 -3.13779 D25 -3.11213 0.00019 0.00000 0.01090 0.01090 -3.10123 D26 0.02305 0.00010 0.00000 0.00619 0.00619 0.02923 D27 -1.35298 0.00001 0.00000 -0.00499 -0.00499 -1.35796 D28 0.77206 -0.00014 0.00000 -0.00646 -0.00647 0.76558 D29 2.89493 0.00006 0.00000 -0.00323 -0.00324 2.89169 D30 1.76974 -0.00009 0.00000 -0.01169 -0.01169 1.75805 D31 -2.38841 -0.00024 0.00000 -0.01317 -0.01318 -2.40159 D32 -0.26554 -0.00004 0.00000 -0.00994 -0.00995 -0.27548 D33 -0.00296 -0.00004 0.00000 -0.00175 -0.00175 -0.00471 D34 3.13813 -0.00006 0.00000 -0.00287 -0.00287 3.13525 D35 -3.13815 0.00005 0.00000 0.00295 0.00295 -3.13520 D36 0.00294 0.00003 0.00000 0.00183 0.00183 0.00477 D37 1.06418 -0.00002 0.00000 0.00589 0.00588 1.07005 D38 -1.09322 0.00000 0.00000 0.00586 0.00586 -1.08737 D39 -3.11537 0.00005 0.00000 0.00637 0.00636 -3.10901 D40 -2.51348 0.00031 0.00000 0.01959 0.01960 -2.49388 D41 -0.52719 0.00021 0.00000 0.01711 0.01711 -0.51008 D42 -0.37418 0.00013 0.00000 0.01823 0.01823 -0.35595 D43 1.61211 0.00003 0.00000 0.01575 0.01574 1.62786 D44 1.59564 0.00009 0.00000 0.01675 0.01675 1.61239 D45 -2.70126 -0.00001 0.00000 0.01427 0.01427 -2.68699 D46 -0.36370 -0.00012 0.00000 -0.01670 -0.01670 -0.38040 D47 1.53916 -0.00032 0.00000 -0.01874 -0.01874 1.52042 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.064219 0.001800 NO RMS Displacement 0.010682 0.001200 NO Predicted change in Energy=-2.097175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.226792 0.325304 -0.153397 2 6 0 2.159639 1.207007 0.031090 3 6 0 0.864180 0.712680 0.225354 4 6 0 0.633055 -0.677547 0.232128 5 6 0 1.709823 -1.556280 0.029035 6 6 0 2.999121 -1.055357 -0.159648 7 1 0 -0.717094 1.647025 1.402092 8 1 0 4.233863 0.712115 -0.298380 9 1 0 2.336583 2.281955 0.022338 10 6 0 -0.306158 1.642823 0.374486 11 6 0 -0.731501 -1.200634 0.484259 12 1 0 1.542148 -2.631586 0.028759 13 1 0 3.830996 -1.742188 -0.310762 14 1 0 -0.965767 -1.158034 1.570380 15 16 0 -2.025533 -0.269348 -0.439702 16 8 0 -3.148838 -0.229256 0.498107 17 1 0 -0.080926 2.685313 0.071662 18 1 0 -0.835740 -2.268563 0.218136 19 8 0 -1.328451 1.256585 -0.551758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396514 0.000000 3 C 2.423933 1.400112 0.000000 4 C 2.807456 2.433601 1.409324 0.000000 5 C 2.423806 2.799659 2.429369 1.404582 0.000000 6 C 1.399321 2.420620 2.798599 2.427859 1.395999 7 H 4.440803 3.216964 2.181317 2.931783 4.246926 8 H 1.088502 2.157747 3.410142 3.895949 3.409340 9 H 2.156812 1.089450 2.161438 3.421209 3.889078 10 C 3.807395 2.527452 1.502365 2.507291 3.797076 11 C 4.289892 3.789563 2.504795 1.482971 2.508740 12 H 3.407991 3.887942 3.417953 2.164735 1.088300 13 H 2.159710 3.407058 3.887903 3.413944 2.156245 14 H 4.769618 4.210819 2.942341 2.139631 3.113380 15 S 5.293628 4.462839 3.123638 2.772376 3.978542 16 O 6.432779 5.519138 4.131095 3.817646 5.058420 17 H 4.069557 2.684617 2.192744 3.441561 4.604315 18 H 4.834289 4.592044 3.431849 2.165384 2.650094 19 O 4.666499 3.536798 2.389009 2.864061 4.180985 6 7 8 9 10 6 C 0.000000 7 H 4.853057 0.000000 8 H 2.160508 5.317673 0.000000 9 H 3.407306 3.410543 2.483330 0.000000 10 C 4.300041 1.106734 4.683029 2.741639 0.000000 11 C 3.788570 2.991954 5.378287 4.664219 2.877189 12 H 2.154707 5.029585 4.304961 4.977354 4.669725 13 H 1.089305 5.925011 2.487179 4.305572 5.389240 14 H 4.327110 2.821084 5.833171 5.013530 3.116095 15 S 5.093465 2.962550 6.337450 5.074514 2.697323 16 O 6.237987 3.201717 7.484975 6.051643 3.405993 17 H 4.851063 1.803551 4.758975 2.451425 1.108700 18 H 4.039895 4.092391 5.903568 5.550603 3.950171 19 O 4.922063 2.084162 5.594639 3.848824 1.432546 11 12 13 14 15 11 C 0.000000 12 H 2.724809 0.000000 13 H 4.662801 2.478937 0.000000 14 H 1.111915 3.292049 5.185447 0.000000 15 S 1.842692 4.304412 6.040265 2.439938 0.000000 16 O 2.605241 5.291202 7.187580 2.603497 1.463867 17 H 3.961574 5.559282 5.920485 4.219054 3.573935 18 H 1.105514 2.412882 4.726016 1.754636 2.417689 19 O 2.732691 4.867772 5.972487 3.235026 1.681354 16 17 18 19 16 O 0.000000 17 H 4.253075 0.000000 18 H 3.096382 5.013192 0.000000 19 O 2.573664 1.996556 3.641726 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.164530 0.441658 -0.126311 2 6 0 2.065869 1.279184 0.078000 3 6 0 0.786490 0.734214 0.240818 4 6 0 0.603475 -0.662451 0.195792 5 6 0 1.711819 -1.496016 -0.026904 6 6 0 2.984759 -0.944869 -0.183976 7 1 0 -0.837110 1.571185 1.433103 8 1 0 4.158957 0.867619 -0.246764 9 1 0 2.205648 2.359177 0.109284 10 6 0 -0.416632 1.617861 0.410421 11 6 0 -0.744506 -1.240582 0.414684 12 1 0 1.581399 -2.575724 -0.067124 13 1 0 3.841248 -1.597001 -0.350521 14 1 0 -0.990305 -1.244964 1.499082 15 16 0 -2.061193 -0.321569 -0.489344 16 8 0 -3.193980 -0.353535 0.437306 17 1 0 -0.224709 2.677623 0.147196 18 1 0 -0.809285 -2.301228 0.109735 19 8 0 -1.416218 1.230338 -0.539760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215035 0.6898841 0.5680324 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0681560990 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:\Desktop\EX 3\exo\xlt15exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000225 -0.000291 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) = -0.789044454655E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042742 0.000008063 -0.000076898 2 6 0.000005571 0.000055009 0.000169168 3 6 -0.000137369 -0.000202587 -0.000144647 4 6 -0.000008754 0.000091622 0.000120693 5 6 0.000007339 0.000000335 0.000253729 6 6 0.000009325 -0.000026115 0.000019228 7 1 0.000031303 0.000026147 0.000099189 8 1 0.000002683 -0.000001463 0.000040933 9 1 -0.000000328 0.000011804 -0.000030194 10 6 -0.000082633 0.000020570 0.000044131 11 6 0.000050838 0.000024629 -0.000379722 12 1 -0.000017914 -0.000002228 -0.000120145 13 1 -0.000008331 -0.000003523 -0.000024012 14 1 0.000014138 -0.000016080 0.000129960 15 16 0.000026735 0.000046205 0.000128329 16 8 -0.000064091 0.000057007 0.000246723 17 1 -0.000016946 -0.000000226 -0.000048158 18 1 0.000042941 0.000060878 -0.000124009 19 8 0.000102750 -0.000150048 -0.000304296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379722 RMS 0.000106726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208802 RMS 0.000069056 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.38D-05 DEPred=-2.10D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 5.0454D-01 1.8969D-01 Trust test= 1.61D+00 RLast= 6.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07010 Eigenvalues --- 0.07516 0.10064 0.11099 0.11508 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23175 Eigenvalues --- 0.23669 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33513 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36486 0.39018 0.40414 Eigenvalues --- 0.41667 0.44339 0.45369 0.45859 0.46142 Eigenvalues --- 0.90469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.38918785D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.66992 -1.66992 Iteration 1 RMS(Cart)= 0.02679991 RMS(Int)= 0.00046402 Iteration 2 RMS(Cart)= 0.00054707 RMS(Int)= 0.00011057 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63903 0.00005 -0.00032 0.00028 -0.00001 2.63902 R2 2.64433 0.00003 -0.00027 0.00005 -0.00018 2.64416 R3 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R4 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R5 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R6 2.66324 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R8 2.65427 -0.00002 0.00028 -0.00010 0.00017 2.65444 R9 2.80241 -0.00016 0.00084 -0.00060 0.00023 2.80264 R10 2.63806 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R11 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R12 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R13 2.09142 0.00008 -0.00005 0.00068 0.00063 2.09205 R14 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R15 2.70712 0.00006 -0.00036 -0.00003 -0.00034 2.70678 R16 2.10122 0.00012 -0.00030 0.00117 0.00087 2.10208 R17 3.48218 -0.00013 -0.00015 -0.00084 -0.00105 3.48113 R18 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08876 R19 2.76631 0.00021 -0.00011 0.00068 0.00056 2.76687 R20 3.17730 -0.00008 -0.00078 -0.00090 -0.00170 3.17560 A1 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A2 2.09465 0.00001 0.00012 0.00014 0.00025 2.09491 A3 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A4 2.09724 -0.00001 0.00044 0.00030 0.00068 2.09792 A5 2.09184 0.00000 -0.00015 -0.00023 -0.00036 2.09148 A6 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A7 2.09518 0.00000 0.00015 -0.00019 -0.00002 2.09516 A8 2.11292 -0.00005 -0.00219 -0.00174 -0.00374 2.10918 A9 2.07430 0.00005 0.00217 0.00188 0.00382 2.07813 A10 2.08372 0.00005 -0.00092 -0.00010 -0.00100 2.08272 A11 2.09401 -0.00009 0.00200 0.00259 0.00432 2.09833 A12 2.10518 0.00003 -0.00129 -0.00243 -0.00353 2.10164 A13 2.09794 -0.00001 0.00058 0.00049 0.00102 2.09896 A14 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A15 2.09071 0.00000 -0.00041 -0.00020 -0.00058 2.09013 A16 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A17 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A18 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09187 A19 1.96466 -0.00004 -0.00036 0.00043 0.00006 1.96472 A20 1.97880 -0.00001 -0.00067 -0.00084 -0.00141 1.97740 A21 1.90160 0.00008 0.00258 -0.00051 0.00187 1.90346 A22 1.90230 0.00001 -0.00036 0.00002 -0.00035 1.90195 A23 1.91388 0.00000 -0.00187 0.00209 0.00027 1.91415 A24 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79413 A25 1.92455 -0.00015 -0.00293 -0.00170 -0.00451 1.92004 A26 1.96347 0.00018 0.00573 0.00483 0.01016 1.97363 A27 1.96771 -0.00001 0.00036 -0.00226 -0.00181 1.96589 A28 1.89913 -0.00006 -0.00339 -0.00066 -0.00399 1.89515 A29 1.82584 0.00006 -0.00098 0.00079 -0.00025 1.82559 A30 1.87685 -0.00004 0.00065 -0.00127 -0.00044 1.87640 A31 1.80440 -0.00007 -0.00247 0.00007 -0.00229 1.80212 A32 1.77312 0.00003 0.00115 0.00115 0.00165 1.77477 A33 1.91344 0.00002 -0.00347 0.00002 -0.00333 1.91012 A34 2.09147 -0.00015 -0.00225 -0.00160 -0.00426 2.08721 D1 0.01290 -0.00001 0.00498 -0.00310 0.00189 0.01480 D2 -3.12729 0.00002 0.00138 0.00274 0.00414 -3.12315 D3 -3.13532 0.00000 0.00295 -0.00190 0.00105 -3.13427 D4 0.00767 0.00002 -0.00065 0.00394 0.00330 0.01097 D5 -0.00928 -0.00001 -0.00316 -0.00070 -0.00386 -0.01315 D6 3.13393 -0.00002 -0.00128 -0.00270 -0.00399 3.12994 D7 3.13894 -0.00002 -0.00112 -0.00190 -0.00302 3.13592 D8 -0.00103 -0.00003 0.00076 -0.00390 -0.00314 -0.00417 D9 -0.00257 0.00003 -0.00075 0.00469 0.00394 0.00137 D10 -3.10129 0.00001 -0.00427 0.00622 0.00199 -3.09930 D11 3.13762 0.00000 0.00286 -0.00116 0.00169 3.13932 D12 0.03890 -0.00001 -0.00067 0.00038 -0.00026 0.03864 D13 -0.01130 -0.00003 -0.00526 -0.00247 -0.00776 -0.01906 D14 3.10503 -0.00003 -0.01633 0.00025 -0.01609 3.08894 D15 3.08837 -0.00002 -0.00193 -0.00406 -0.00602 3.08234 D16 -0.07849 -0.00002 -0.01300 -0.00134 -0.01435 -0.09285 D17 -1.92321 0.00008 0.01844 0.00727 0.02566 -1.89755 D18 0.24634 0.00005 0.01713 0.00698 0.02411 0.27045 D19 2.23306 0.00006 0.01924 0.00469 0.02397 2.25703 D20 1.26075 0.00007 0.01501 0.00883 0.02382 1.28456 D21 -2.85288 0.00003 0.01370 0.00854 0.02227 -2.83062 D22 -0.86617 0.00004 0.01581 0.00625 0.02212 -0.84404 D23 0.01493 0.00001 0.00709 -0.00130 0.00582 0.02075 D24 -3.13779 0.00007 -0.00077 0.00881 0.00807 -3.12973 D25 -3.10123 0.00002 0.01820 -0.00413 0.01405 -3.08718 D26 0.02923 0.00007 0.01033 0.00599 0.01630 0.04553 D27 -1.35796 -0.00005 -0.00832 -0.01557 -0.02389 -1.38185 D28 0.76558 -0.00011 -0.01081 -0.01430 -0.02525 0.74033 D29 2.89169 -0.00003 -0.00541 -0.01404 -0.01954 2.87216 D30 1.75805 -0.00005 -0.01953 -0.01277 -0.03227 1.72578 D31 -2.40159 -0.00011 -0.02201 -0.01151 -0.03363 -2.43523 D32 -0.27548 -0.00003 -0.01661 -0.01124 -0.02792 -0.30340 D33 -0.00471 0.00001 -0.00292 0.00290 -0.00003 -0.00475 D34 3.13525 0.00002 -0.00480 0.00491 0.00010 3.13535 D35 -3.13520 -0.00005 0.00493 -0.00719 -0.00228 -3.13747 D36 0.00477 -0.00003 0.00305 -0.00519 -0.00215 0.00262 D37 1.07005 0.00002 0.00981 0.00871 0.01836 1.08841 D38 -1.08737 0.00002 0.00978 0.00715 0.01689 -1.07048 D39 -3.10901 0.00002 0.01062 0.00685 0.01738 -3.09163 D40 -2.49388 0.00016 0.03273 0.02309 0.05590 -2.43798 D41 -0.51008 0.00017 0.02858 0.02354 0.05213 -0.45795 D42 -0.35595 0.00004 0.03044 0.02368 0.05410 -0.30185 D43 1.62786 0.00006 0.02629 0.02413 0.05034 1.67819 D44 1.61239 0.00007 0.02798 0.02364 0.05166 1.66405 D45 -2.68699 0.00009 0.02382 0.02409 0.04790 -2.63909 D46 -0.38040 -0.00015 -0.02788 -0.02170 -0.04953 -0.42993 D47 1.52042 -0.00020 -0.03130 -0.02110 -0.05247 1.46795 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158818 0.001800 NO RMS Displacement 0.026774 0.001200 NO Predicted change in Energy=-3.902689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.228025 0.326549 -0.134066 2 6 0 2.157781 1.206526 0.040438 3 6 0 0.859905 0.711104 0.215807 4 6 0 0.629738 -0.679316 0.218382 5 6 0 1.709410 -1.555857 0.020693 6 6 0 3.000611 -1.053965 -0.151485 7 1 0 -0.718018 1.667750 1.379238 8 1 0 4.236741 0.714546 -0.263324 9 1 0 2.333934 2.281674 0.036538 10 6 0 -0.309188 1.644627 0.350685 11 6 0 -0.731980 -1.210189 0.470288 12 1 0 1.541949 -2.631150 0.009632 13 1 0 3.833917 -1.739936 -0.298489 14 1 0 -0.951061 -1.194190 1.560759 15 16 0 -2.048646 -0.266626 -0.406948 16 8 0 -3.125822 -0.194811 0.582150 17 1 0 -0.081872 2.681263 0.029723 18 1 0 -0.834895 -2.272011 0.181004 19 8 0 -1.334339 1.246028 -0.566846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396507 0.000000 3 C 2.424518 1.400243 0.000000 4 C 2.808395 2.433717 1.409344 0.000000 5 C 2.423551 2.798604 2.428753 1.404669 0.000000 6 C 1.399228 2.420127 2.798749 2.428621 1.395974 7 H 4.433979 3.205516 2.181418 2.944954 4.257898 8 H 1.088465 2.157867 3.410660 3.896840 3.409223 9 H 2.156622 1.089490 2.161386 3.421230 3.888049 10 C 3.805810 2.524703 1.502143 2.509939 3.798253 11 C 4.290507 3.791570 2.508032 1.483091 2.506393 12 H 3.407563 3.886895 3.417361 2.164570 1.088311 13 H 2.159746 3.406749 3.888039 3.414503 2.156222 14 H 4.759185 4.211854 2.952734 2.136819 3.095272 15 S 5.316914 4.479326 3.131046 2.781203 3.995995 16 O 6.415307 5.493056 4.103768 3.804117 5.054418 17 H 4.065332 2.681607 2.191597 3.440272 4.600213 18 H 4.833126 4.590870 3.431112 2.164076 2.648030 19 O 4.674175 3.544751 2.390271 2.860268 4.178537 6 7 8 9 10 6 C 0.000000 7 H 4.855826 0.000000 8 H 2.160591 5.306246 0.000000 9 H 3.406801 3.390303 2.483241 0.000000 10 C 4.299923 1.107068 4.680548 2.736898 0.000000 11 C 3.787247 3.018099 5.378753 4.667020 2.888430 12 H 2.154337 5.046169 4.304659 4.976324 4.671755 13 H 1.089296 5.928508 2.487566 4.305292 5.389064 14 H 4.308962 2.877145 5.820983 5.019569 3.152009 15 S 5.116655 2.950058 6.363130 5.088961 2.693067 16 O 6.229731 3.146745 7.466532 6.019934 3.372022 17 H 4.846284 1.803629 4.754396 2.448640 1.108740 18 H 4.037981 4.119605 5.902410 5.549630 3.955403 19 O 4.924864 2.084453 5.604600 3.859127 1.432368 11 12 13 14 15 11 C 0.000000 12 H 2.720678 0.000000 13 H 4.660372 2.478370 0.000000 14 H 1.112375 3.268937 5.162427 0.000000 15 S 1.842136 4.319362 6.065225 2.436583 0.000000 16 O 2.602688 5.296378 7.183377 2.585734 1.464166 17 H 3.969904 5.555082 5.915077 4.256606 3.570565 18 H 1.105325 2.409925 4.723433 1.754684 2.416702 19 O 2.733402 4.861880 5.974853 3.260102 1.680454 16 17 18 19 16 O 0.000000 17 H 4.224051 0.000000 18 H 3.118337 5.012470 0.000000 19 O 2.570140 1.996113 3.631160 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168261 0.449689 -0.097220 2 6 0 2.063386 1.282054 0.094221 3 6 0 0.782511 0.732625 0.229015 4 6 0 0.604517 -0.664329 0.173447 5 6 0 1.719026 -1.491996 -0.040872 6 6 0 2.992942 -0.936479 -0.172332 7 1 0 -0.847079 1.583595 1.403269 8 1 0 4.163549 0.879375 -0.194834 9 1 0 2.199225 2.362263 0.135252 10 6 0 -0.422554 1.616394 0.381359 11 6 0 -0.739949 -1.254545 0.382287 12 1 0 1.592098 -2.571436 -0.096716 13 1 0 3.853407 -1.584936 -0.332546 14 1 0 -0.975525 -1.289933 1.468855 15 16 0 -2.077924 -0.325995 -0.478573 16 8 0 -3.171495 -0.333206 0.494993 17 1 0 -0.229478 2.672621 0.104936 18 1 0 -0.798787 -2.307111 0.050042 19 8 0 -1.418437 1.217081 -0.567558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255126 0.6888855 0.5675381 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0977254112 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:\Desktop\EX 3\exo\xlt15exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000466 -0.000520 -0.000746 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789507034600E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033849 0.000050656 -0.000078089 2 6 0.000099929 0.000023252 -0.000149071 3 6 -0.000139935 -0.000373352 -0.000140022 4 6 0.000027536 0.000449084 0.000296061 5 6 0.000088040 -0.000116650 0.000035074 6 6 -0.000013204 -0.000057020 -0.000023274 7 1 0.000041381 -0.000009829 0.000025459 8 1 -0.000004603 -0.000000085 0.000030381 9 1 0.000021764 -0.000003061 0.000042705 10 6 -0.000092174 0.000207542 0.000321126 11 6 -0.000118186 0.000088939 -0.000288990 12 1 0.000016369 -0.000027214 0.000039140 13 1 -0.000007659 0.000001831 0.000011913 14 1 0.000018810 -0.000016441 0.000247128 15 16 0.000376308 0.000105549 -0.000036113 16 8 -0.000404092 -0.000061321 0.000284119 17 1 -0.000006940 0.000069829 -0.000020089 18 1 -0.000000578 -0.000042031 -0.000264883 19 8 0.000131083 -0.000289680 -0.000332574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449084 RMS 0.000165370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486213 RMS 0.000087713 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.63D-05 DEPred=-3.90D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3497D-01 Trust test= 1.19D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02066 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06694 0.07137 Eigenvalues --- 0.07730 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19474 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33559 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36575 0.38992 0.40425 Eigenvalues --- 0.41664 0.44436 0.45407 0.45869 0.46143 Eigenvalues --- 0.90833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.97098591D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35708 -0.58847 0.23140 Iteration 1 RMS(Cart)= 0.01030362 RMS(Int)= 0.00007551 Iteration 2 RMS(Cart)= 0.00008373 RMS(Int)= 0.00003313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63902 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R2 2.64416 0.00003 -0.00003 -0.00003 -0.00004 2.64412 R3 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R4 2.64608 0.00013 0.00011 0.00026 0.00036 2.64644 R5 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66290 R7 2.83864 0.00011 -0.00011 0.00027 0.00018 2.83882 R8 2.65444 0.00015 0.00002 0.00055 0.00056 2.65500 R9 2.80264 0.00000 -0.00004 0.00064 0.00060 2.80324 R10 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R11 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R12 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R13 2.09205 0.00001 0.00023 -0.00012 0.00012 2.09217 R14 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R15 2.70678 0.00016 -0.00007 0.00023 0.00018 2.70696 R16 2.10208 0.00024 0.00035 0.00067 0.00103 2.10311 R17 3.48113 -0.00016 -0.00036 -0.00057 -0.00095 3.48018 R18 2.08876 0.00011 -0.00010 0.00044 0.00033 2.08910 R19 2.76687 0.00049 0.00022 0.00055 0.00077 2.76764 R20 3.17560 -0.00005 -0.00050 -0.00042 -0.00093 3.17467 A1 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A2 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A3 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A4 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A5 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A6 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A7 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A8 2.10918 0.00000 -0.00103 -0.00046 -0.00143 2.10775 A9 2.07813 0.00003 0.00107 0.00055 0.00156 2.07968 A10 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A11 2.09833 0.00008 0.00127 0.00137 0.00256 2.10089 A12 2.10164 -0.00014 -0.00108 -0.00121 -0.00223 2.09941 A13 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09934 A14 2.09407 0.00002 -0.00012 0.00007 -0.00004 2.09403 A15 2.09013 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A16 2.09846 -0.00003 -0.00008 -0.00011 -0.00018 2.09828 A17 2.09285 0.00002 0.00007 0.00006 0.00013 2.09299 A18 2.09187 0.00001 0.00000 0.00004 0.00004 2.09192 A19 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A20 1.97740 0.00004 -0.00041 0.00030 -0.00008 1.97731 A21 1.90346 -0.00019 0.00031 -0.00120 -0.00094 1.90252 A22 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A23 1.91415 0.00010 0.00036 0.00038 0.00074 1.91489 A24 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79415 A25 1.92004 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A26 1.97363 0.00001 0.00283 0.00145 0.00416 1.97778 A27 1.96589 -0.00003 -0.00070 -0.00104 -0.00170 1.96419 A28 1.89515 0.00006 -0.00095 0.00033 -0.00060 1.89455 A29 1.82559 0.00008 0.00005 0.00095 0.00098 1.82657 A30 1.87640 -0.00007 -0.00025 -0.00151 -0.00170 1.87470 A31 1.80212 0.00007 -0.00047 0.00046 0.00002 1.80214 A32 1.77477 -0.00003 0.00043 0.00046 0.00069 1.77546 A33 1.91012 0.00013 -0.00071 0.00118 0.00051 1.91063 A34 2.08721 0.00007 -0.00121 -0.00038 -0.00170 2.08550 D1 0.01480 -0.00001 -0.00001 0.00107 0.00106 0.01586 D2 -3.12315 -0.00004 0.00129 -0.00261 -0.00131 -3.12447 D3 -3.13427 0.00003 -0.00003 0.00255 0.00251 -3.13176 D4 0.01097 -0.00001 0.00127 -0.00113 0.00014 0.01110 D5 -0.01315 0.00002 -0.00094 0.00063 -0.00032 -0.01346 D6 3.12994 0.00002 -0.00125 0.00148 0.00023 3.13017 D7 3.13592 -0.00001 -0.00092 -0.00085 -0.00177 3.13416 D8 -0.00417 -0.00002 -0.00123 0.00001 -0.00122 -0.00539 D9 0.00137 -0.00002 0.00151 -0.00204 -0.00053 0.00084 D10 -3.09930 -0.00001 0.00130 -0.00213 -0.00082 -3.10012 D11 3.13932 0.00001 0.00021 0.00164 0.00185 3.14117 D12 0.03864 0.00002 0.00000 0.00155 0.00156 0.04020 D13 -0.01906 0.00004 -0.00204 0.00132 -0.00073 -0.01979 D14 3.08894 0.00011 -0.00348 0.00308 -0.00040 3.08854 D15 3.08234 0.00003 -0.00188 0.00138 -0.00051 3.08183 D16 -0.09285 0.00010 -0.00332 0.00315 -0.00018 -0.09303 D17 -1.89755 -0.00001 0.00661 -0.00050 0.00610 -1.89145 D18 0.27045 0.00003 0.00624 0.00007 0.00631 0.27676 D19 2.25703 -0.00002 0.00589 -0.00020 0.00570 2.26273 D20 1.28456 0.00000 0.00642 -0.00057 0.00585 1.29041 D21 -2.83062 0.00004 0.00605 0.00000 0.00606 -2.82456 D22 -0.84404 -0.00001 0.00571 -0.00028 0.00545 -0.83859 D23 0.02075 -0.00003 0.00109 0.00038 0.00148 0.02223 D24 -3.12973 -0.00001 0.00299 -0.00280 0.00019 -3.12953 D25 -3.08718 -0.00011 0.00249 -0.00144 0.00105 -3.08613 D26 0.04553 -0.00009 0.00439 -0.00462 -0.00023 0.04530 D27 -1.38185 -0.00009 -0.00738 -0.00867 -0.01605 -1.39790 D28 0.74033 -0.00004 -0.00752 -0.00739 -0.01495 0.72538 D29 2.87216 -0.00016 -0.00623 -0.00909 -0.01535 2.85681 D30 1.72578 -0.00002 -0.00882 -0.00687 -0.01567 1.71011 D31 -2.43523 0.00004 -0.00896 -0.00558 -0.01457 -2.44980 D32 -0.30340 -0.00008 -0.00767 -0.00729 -0.01498 -0.31838 D33 -0.00475 0.00000 0.00039 -0.00135 -0.00096 -0.00571 D34 3.13535 0.00000 0.00070 -0.00220 -0.00151 3.13385 D35 -3.13747 -0.00002 -0.00150 0.00182 0.00032 -3.13716 D36 0.00262 -0.00001 -0.00119 0.00096 -0.00023 0.00240 D37 1.08841 0.00005 0.00520 0.00356 0.00872 1.09713 D38 -1.07048 0.00007 0.00467 0.00397 0.00863 -1.06185 D39 -3.09163 0.00002 0.00474 0.00348 0.00819 -3.08344 D40 -2.43798 -0.00008 0.01542 0.00709 0.02254 -2.41545 D41 -0.45795 0.00007 0.01466 0.00868 0.02334 -0.43461 D42 -0.30185 -0.00008 0.01510 0.00804 0.02313 -0.27872 D43 1.67819 0.00008 0.01433 0.00963 0.02393 1.70212 D44 1.66405 0.00000 0.01457 0.00856 0.02314 1.68720 D45 -2.63909 0.00016 0.01380 0.01015 0.02394 -2.61515 D46 -0.42993 -0.00011 -0.01382 -0.00742 -0.02122 -0.45116 D47 1.46795 0.00000 -0.01440 -0.00630 -0.02072 1.44723 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.058935 0.001800 NO RMS Displacement 0.010299 0.001200 NO Predicted change in Energy=-7.069138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.227990 0.327056 -0.129526 2 6 0 2.156768 1.206540 0.040670 3 6 0 0.858293 0.710927 0.212555 4 6 0 0.628555 -0.679362 0.215297 5 6 0 1.709422 -1.555522 0.020360 6 6 0 3.001079 -1.053513 -0.147434 7 1 0 -0.718068 1.675067 1.372390 8 1 0 4.237177 0.715396 -0.253686 9 1 0 2.332931 2.281693 0.038353 10 6 0 -0.310057 1.646075 0.343594 11 6 0 -0.732620 -1.214148 0.463706 12 1 0 1.542561 -2.630952 0.009223 13 1 0 3.835074 -1.739369 -0.290858 14 1 0 -0.946999 -1.213595 1.555781 15 16 0 -2.056858 -0.264035 -0.393781 16 8 0 -3.117013 -0.181807 0.613337 17 1 0 -0.082218 2.680902 0.016686 18 1 0 -0.834387 -2.272012 0.159237 19 8 0 -1.335437 1.242673 -0.571724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396414 0.000000 3 C 2.424838 1.400434 0.000000 4 C 2.808707 2.433630 1.409145 0.000000 5 C 2.423347 2.798127 2.428611 1.404966 0.000000 6 C 1.399207 2.419934 2.798995 2.429080 1.395903 7 H 4.432184 3.202761 2.181673 2.948829 4.261150 8 H 1.088432 2.157769 3.410903 3.897107 3.409064 9 H 2.156367 1.089492 2.161529 3.421118 3.887584 10 C 3.805447 2.523922 1.502236 2.510997 3.799079 11 C 4.291114 3.793053 2.509979 1.483409 2.505326 12 H 3.407306 3.886462 3.417269 2.164851 1.088355 13 H 2.159790 3.406612 3.888265 3.414904 2.156166 14 H 4.758613 4.217344 2.960933 2.136510 3.087233 15 S 5.324362 4.483970 3.133097 2.784765 4.003039 16 O 6.408576 5.483451 4.093979 3.799379 5.053038 17 H 4.064412 2.680929 2.191740 3.440351 4.599704 18 H 4.831299 4.589269 3.430151 2.163303 2.646434 19 O 4.675335 3.545678 2.389623 2.858476 4.177514 6 7 8 9 10 6 C 0.000000 7 H 4.856652 0.000000 8 H 2.160618 5.302787 0.000000 9 H 3.406544 3.384707 2.482887 0.000000 10 C 4.300291 1.107129 4.679770 2.735428 0.000000 11 C 3.786793 3.028775 5.379282 4.668986 2.893762 12 H 2.154097 5.050789 4.304431 4.975904 4.673003 13 H 1.089274 5.929239 2.487759 4.305085 5.389422 14 H 4.302777 2.903517 5.819868 5.027680 3.170616 15 S 5.125104 2.944797 6.371326 5.092908 2.691385 16 O 6.226532 3.127152 7.459278 6.008439 3.360494 17 H 4.845566 1.803869 4.753261 2.448016 1.108894 18 H 4.036036 4.130945 5.900498 5.548220 3.957312 19 O 4.925227 2.085111 5.606532 3.861177 1.432461 11 12 13 14 15 11 C 0.000000 12 H 2.718517 0.000000 13 H 4.659297 2.478021 0.000000 14 H 1.112918 3.255557 5.153129 0.000000 15 S 1.841631 4.326722 6.074707 2.436030 0.000000 16 O 2.602586 5.298575 7.181580 2.581037 1.464574 17 H 3.974200 5.554796 5.914268 4.275953 3.569361 18 H 1.105502 2.408573 4.721246 1.755922 2.415003 19 O 2.733400 4.860591 5.975420 3.272677 1.679964 16 17 18 19 16 O 0.000000 17 H 4.214390 0.000000 18 H 3.128186 5.011730 0.000000 19 O 2.570511 1.996319 3.624688 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168995 0.452840 -0.088410 2 6 0 2.061869 1.283222 0.097900 3 6 0 0.780789 0.732011 0.225237 4 6 0 0.604922 -0.664888 0.166646 5 6 0 1.721975 -1.490554 -0.044067 6 6 0 2.995926 -0.933386 -0.167180 7 1 0 -0.851040 1.586467 1.394312 8 1 0 4.164381 0.883993 -0.177828 9 1 0 2.196376 2.363439 0.142987 10 6 0 -0.424867 1.615922 0.372919 11 6 0 -0.738583 -1.260781 0.367661 12 1 0 1.596999 -2.570133 -0.102433 13 1 0 3.858103 -1.580557 -0.323186 14 1 0 -0.971268 -1.313931 1.454684 15 16 0 -2.083844 -0.326581 -0.474450 16 8 0 -3.163270 -0.326696 0.515406 17 1 0 -0.231681 2.671382 0.093044 18 1 0 -0.794239 -2.308113 0.018186 19 8 0 -1.418265 1.212499 -0.577005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259774 0.6886176 0.5673989 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0992965815 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:\Desktop\EX 3\exo\xlt15exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000170 -0.000286 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789613053341E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033263 0.000100848 -0.000018659 2 6 0.000119909 0.000001571 0.000023594 3 6 -0.000106745 -0.000270794 -0.000123966 4 6 -0.000039186 0.000332006 0.000114019 5 6 0.000078929 -0.000070121 0.000141649 6 6 -0.000070371 -0.000106799 -0.000024463 7 1 0.000029395 -0.000020596 -0.000026038 8 1 0.000002861 0.000001197 -0.000039993 9 1 -0.000008257 0.000003392 -0.000029039 10 6 -0.000004174 0.000155204 0.000227640 11 6 -0.000040036 0.000077080 -0.000025891 12 1 -0.000003746 -0.000001349 0.000018782 13 1 -0.000003032 0.000002906 -0.000013060 14 1 0.000053456 -0.000017822 0.000046799 15 16 0.000227959 0.000127457 -0.000086706 16 8 -0.000212142 -0.000051332 0.000159071 17 1 -0.000008565 -0.000007036 0.000019872 18 1 0.000000222 -0.000035664 -0.000183205 19 8 0.000016786 -0.000220148 -0.000180408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332006 RMS 0.000107562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260066 RMS 0.000058319 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.06D-05 DEPred=-7.07D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 8.4853D-01 2.3348D-01 Trust test= 1.50D+00 RLast= 7.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01440 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02600 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07505 0.10179 0.11190 0.11510 0.11838 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24688 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33468 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36574 0.38762 0.40388 Eigenvalues --- 0.41697 0.44167 0.45325 0.45857 0.46186 Eigenvalues --- 0.89770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.04731815D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77445 -0.66342 -0.57911 0.46809 Iteration 1 RMS(Cart)= 0.00775460 RMS(Int)= 0.00004069 Iteration 2 RMS(Cart)= 0.00004990 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R4 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R5 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R6 2.66290 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.83882 0.00003 0.00018 -0.00011 0.00008 2.83889 R8 2.65500 0.00005 0.00037 0.00011 0.00048 2.65549 R9 2.80324 -0.00008 0.00026 0.00004 0.00028 2.80352 R10 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R11 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R12 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R13 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R14 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R15 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R16 2.10311 0.00004 0.00098 -0.00047 0.00050 2.10361 R17 3.48018 -0.00007 -0.00081 0.00006 -0.00076 3.47942 R18 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R19 2.76764 0.00026 0.00069 0.00007 0.00077 2.76841 R20 3.17467 -0.00009 -0.00069 -0.00039 -0.00107 3.17360 A1 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A2 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A3 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A4 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A5 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A6 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A7 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A8 2.10775 0.00001 -0.00091 -0.00001 -0.00094 2.10681 A9 2.07968 -0.00001 0.00102 -0.00008 0.00097 2.08065 A10 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A11 2.10089 0.00009 0.00190 0.00057 0.00248 2.10337 A12 2.09941 -0.00014 -0.00176 -0.00058 -0.00234 2.09708 A13 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A14 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09392 A15 2.08978 0.00001 -0.00022 0.00009 -0.00014 2.08964 A16 2.09828 -0.00002 -0.00016 0.00000 -0.00015 2.09813 A17 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A18 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A19 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A20 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A21 1.90252 -0.00011 -0.00124 -0.00014 -0.00136 1.90117 A22 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A23 1.91489 0.00006 0.00113 -0.00053 0.00059 1.91548 A24 1.79415 0.00002 -0.00023 0.00058 0.00034 1.79449 A25 1.91867 -0.00002 -0.00075 -0.00021 -0.00096 1.91770 A26 1.97778 -0.00001 0.00274 0.00050 0.00324 1.98102 A27 1.96419 -0.00003 -0.00162 -0.00035 -0.00196 1.96223 A28 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A29 1.82657 0.00005 0.00101 0.00037 0.00138 1.82795 A30 1.87470 -0.00005 -0.00155 -0.00060 -0.00214 1.87257 A31 1.80214 0.00001 0.00046 -0.00057 -0.00012 1.80202 A32 1.77546 -0.00004 0.00040 0.00012 0.00053 1.77599 A33 1.91063 0.00009 0.00100 0.00006 0.00106 1.91169 A34 2.08550 0.00005 -0.00116 -0.00023 -0.00137 2.08414 D1 0.01586 -0.00004 -0.00036 -0.00135 -0.00172 0.01414 D2 -3.12447 0.00000 -0.00095 0.00041 -0.00054 -3.12501 D3 -3.13176 -0.00004 0.00124 -0.00273 -0.00150 -3.13325 D4 0.01110 0.00000 0.00065 -0.00097 -0.00032 0.01078 D5 -0.01346 0.00002 0.00021 0.00094 0.00116 -0.01231 D6 3.13017 0.00001 0.00009 0.00047 0.00056 3.13073 D7 3.13416 0.00002 -0.00139 0.00232 0.00093 3.13509 D8 -0.00539 0.00001 -0.00151 0.00185 0.00034 -0.00505 D9 0.00084 0.00001 0.00024 -0.00029 -0.00005 0.00079 D10 -3.10012 0.00001 0.00078 -0.00110 -0.00032 -3.10044 D11 3.14117 -0.00003 0.00082 -0.00205 -0.00123 3.13994 D12 0.04020 -0.00003 0.00137 -0.00286 -0.00150 0.03870 D13 -0.01979 0.00005 0.00005 0.00232 0.00237 -0.01742 D14 3.08854 0.00008 0.00248 0.00109 0.00359 3.09213 D15 3.08183 0.00004 -0.00053 0.00312 0.00259 3.08442 D16 -0.09303 0.00008 0.00191 0.00189 0.00382 -0.08921 D17 -1.89145 -0.00002 0.00240 -0.00091 0.00150 -1.88995 D18 0.27676 0.00000 0.00276 -0.00078 0.00198 0.27874 D19 2.26273 -0.00003 0.00168 -0.00001 0.00167 2.26440 D20 1.29041 -0.00002 0.00297 -0.00172 0.00126 1.29167 D21 -2.82456 0.00000 0.00333 -0.00159 0.00174 -2.82282 D22 -0.83859 -0.00002 0.00225 -0.00082 0.00143 -0.83716 D23 0.02223 -0.00006 -0.00020 -0.00273 -0.00293 0.01930 D24 -3.12953 -0.00001 0.00126 -0.00259 -0.00133 -3.13086 D25 -3.08613 -0.00011 -0.00273 -0.00153 -0.00425 -3.09037 D26 0.04530 -0.00005 -0.00127 -0.00139 -0.00265 0.04265 D27 -1.39790 -0.00007 -0.01275 -0.00335 -0.01610 -1.41400 D28 0.72538 -0.00001 -0.01135 -0.00277 -0.01412 0.71127 D29 2.85681 -0.00010 -0.01254 -0.00346 -0.01601 2.84080 D30 1.71011 -0.00002 -0.01025 -0.00458 -0.01482 1.69529 D31 -2.44980 0.00003 -0.00885 -0.00400 -0.01283 -2.46263 D32 -0.31838 -0.00006 -0.01004 -0.00468 -0.01472 -0.33310 D33 -0.00571 0.00003 0.00007 0.00111 0.00119 -0.00452 D34 3.13385 0.00005 0.00019 0.00159 0.00178 3.13562 D35 -3.13716 -0.00002 -0.00139 0.00097 -0.00041 -3.13757 D36 0.00240 -0.00001 -0.00127 0.00145 0.00018 0.00258 D37 1.09713 0.00002 0.00604 0.00099 0.00705 1.10418 D38 -1.06185 0.00004 0.00582 0.00166 0.00749 -1.05436 D39 -3.08344 0.00001 0.00530 0.00153 0.00684 -3.07660 D40 -2.41545 -0.00006 0.01448 0.00260 0.01707 -2.39838 D41 -0.43461 0.00002 0.01585 0.00252 0.01836 -0.41625 D42 -0.27872 -0.00006 0.01539 0.00288 0.01827 -0.26045 D43 1.70212 0.00003 0.01675 0.00280 0.01956 1.72168 D44 1.68720 0.00001 0.01582 0.00316 0.01898 1.70617 D45 -2.61515 0.00010 0.01718 0.00308 0.02027 -2.59488 D46 -0.45116 -0.00003 -0.01412 -0.00170 -0.01582 -0.46698 D47 1.44723 0.00000 -0.01310 -0.00226 -0.01536 1.43188 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.040019 0.001800 NO RMS Displacement 0.007752 0.001200 NO Predicted change in Energy=-4.069136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.227640 0.327501 -0.128181 2 6 0 2.156091 1.206713 0.040123 3 6 0 0.857288 0.711040 0.211179 4 6 0 0.627782 -0.678864 0.214905 5 6 0 1.709695 -1.555167 0.024619 6 6 0 3.001262 -1.053316 -0.143000 7 1 0 -0.718383 1.678615 1.369102 8 1 0 4.236667 0.716014 -0.253064 9 1 0 2.331859 2.281926 0.035911 10 6 0 -0.310405 1.647317 0.340462 11 6 0 -0.733286 -1.216957 0.457595 12 1 0 1.543187 -2.630690 0.015519 13 1 0 3.835533 -1.739224 -0.284422 14 1 0 -0.945420 -1.231032 1.550288 15 16 0 -2.061973 -0.260871 -0.385382 16 8 0 -3.110498 -0.172744 0.633928 17 1 0 -0.082167 2.681322 0.011164 18 1 0 -0.833464 -2.270825 0.138060 19 8 0 -1.335215 1.241256 -0.574627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396266 0.000000 3 C 2.425044 1.400658 0.000000 4 C 2.808868 2.433450 1.408730 0.000000 5 C 2.423209 2.797766 2.428394 1.405223 0.000000 6 C 1.399329 2.419831 2.799111 2.429345 1.395742 7 H 4.431531 3.201793 2.181680 2.949922 4.261519 8 H 1.088427 2.157670 3.411122 3.897272 3.408952 9 H 2.156184 1.089493 2.161658 3.420848 3.887223 10 C 3.805168 2.523477 1.502276 2.511389 3.799535 11 C 4.291552 3.794333 2.511537 1.483559 2.503999 12 H 3.407187 3.886119 3.417001 2.165028 1.088373 13 H 2.159930 3.406523 3.888362 3.415166 2.156054 14 H 4.760326 4.224047 2.968941 2.136141 3.079344 15 S 5.328446 4.486303 3.134099 2.787443 4.008588 16 O 6.403362 5.476538 4.086944 3.795586 5.051396 17 H 4.063830 2.680505 2.191938 3.440405 4.599869 18 H 4.828534 4.586971 3.428630 2.162286 2.644370 19 O 4.674816 3.545184 2.388658 2.857198 4.177386 6 7 8 9 10 6 C 0.000000 7 H 4.856507 0.000000 8 H 2.160756 5.301938 0.000000 9 H 3.406457 3.383099 2.482716 0.000000 10 C 4.300499 1.107035 4.679259 2.734418 0.000000 11 C 3.786072 3.035689 5.379762 4.670666 2.897691 12 H 2.153884 5.051435 4.304346 4.975562 4.673621 13 H 1.089255 5.929074 2.487988 4.305031 5.389614 14 H 4.298267 2.924111 5.822120 5.037338 3.186191 15 S 5.130601 2.940248 6.375317 5.094022 2.689985 16 O 6.223555 3.112913 7.453689 6.000190 3.352501 17 H 4.845495 1.803937 4.752324 2.446968 1.108917 18 H 4.033168 4.138452 5.897492 5.545922 3.958080 19 O 4.925078 2.085629 5.605814 3.860464 1.432658 11 12 13 14 15 11 C 0.000000 12 H 2.715953 0.000000 13 H 4.658053 2.477806 0.000000 14 H 1.113183 3.241561 5.146059 0.000000 15 S 1.841228 4.332890 6.080813 2.436129 0.000000 16 O 2.602424 5.299123 7.179454 2.578226 1.464980 17 H 3.977416 5.555111 5.914133 4.291926 3.568386 18 H 1.105792 2.406863 4.718116 1.757296 2.413119 19 O 2.733242 4.860600 5.975292 3.283202 1.679398 16 17 18 19 16 O 0.000000 17 H 4.207650 0.000000 18 H 3.135715 5.010420 0.000000 19 O 2.571309 1.996765 3.618617 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168912 0.455356 -0.084689 2 6 0 2.060466 1.284139 0.099765 3 6 0 0.779427 0.731442 0.223491 4 6 0 0.605163 -0.665161 0.163047 5 6 0 1.724249 -1.489678 -0.043033 6 6 0 2.997751 -0.931245 -0.163206 7 1 0 -0.854207 1.585701 1.390199 8 1 0 4.163856 0.887815 -0.172664 9 1 0 2.193526 2.364523 0.145160 10 6 0 -0.426622 1.615163 0.369499 11 6 0 -0.737706 -1.265746 0.355267 12 1 0 1.600695 -2.569431 -0.101555 13 1 0 3.860993 -1.577434 -0.317250 14 1 0 -0.969003 -1.335698 1.441906 15 16 0 -2.087653 -0.326084 -0.472258 16 8 0 -3.157258 -0.323268 0.528793 17 1 0 -0.233582 2.670627 0.089450 18 1 0 -0.790190 -2.307765 -0.011092 19 8 0 -1.417676 1.209941 -0.582402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257690 0.6885830 0.5673922 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1082584711 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:\Desktop\EX 3\exo\xlt15exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000233 -0.000106 -0.000220 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668697034E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024388 0.000081723 0.000030379 2 6 0.000095329 -0.000008506 -0.000046231 3 6 -0.000022403 -0.000049691 -0.000026281 4 6 -0.000050699 0.000112715 0.000030542 5 6 0.000099071 -0.000044430 -0.000001318 6 6 -0.000060216 -0.000077270 -0.000011729 7 1 -0.000004644 -0.000009282 -0.000005072 8 1 0.000006019 -0.000009132 -0.000028060 9 1 -0.000014330 0.000005783 0.000003984 10 6 0.000046643 0.000066902 0.000046600 11 6 -0.000009277 -0.000023776 0.000118692 12 1 -0.000005782 0.000003536 0.000035080 13 1 0.000011212 0.000008267 0.000009762 14 1 0.000019082 -0.000011560 -0.000079805 15 16 0.000016506 0.000094255 -0.000024283 16 8 -0.000002235 -0.000014142 -0.000007189 17 1 -0.000016319 -0.000046265 0.000029905 18 1 -0.000009827 -0.000017725 -0.000044350 19 8 -0.000073741 -0.000061404 -0.000030624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118692 RMS 0.000045884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081826 RMS 0.000022855 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.56D-06 DEPred=-4.07D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 8.4853D-01 1.9497D-01 Trust test= 1.37D+00 RLast= 6.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06495 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23126 Eigenvalues --- 0.23784 0.24541 0.31279 0.32626 0.32897 Eigenvalues --- 0.32981 0.33111 0.33573 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36618 0.38414 0.40340 Eigenvalues --- 0.41689 0.43962 0.45301 0.45833 0.46167 Eigenvalues --- 0.89674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.81711362D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52511 -0.66950 -0.03299 0.39586 -0.21848 Iteration 1 RMS(Cart)= 0.00230179 RMS(Int)= 0.00001552 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00001540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R4 2.64686 0.00006 0.00011 0.00014 0.00025 2.64711 R5 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66191 R7 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R8 2.65549 0.00007 0.00018 0.00013 0.00032 2.65580 R9 2.80352 0.00002 0.00013 0.00004 0.00018 2.80370 R10 2.63757 -0.00004 -0.00014 -0.00004 -0.00018 2.63739 R11 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R12 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R13 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R14 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R15 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R16 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R17 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R18 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R19 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 R20 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 A1 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A2 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A3 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A4 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A5 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A6 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A7 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A8 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A9 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A10 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A11 2.10337 0.00003 0.00043 0.00007 0.00053 2.10390 A12 2.09708 -0.00003 -0.00045 -0.00002 -0.00049 2.09659 A13 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A14 2.09392 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A15 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A16 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A17 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A18 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A19 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A20 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A21 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A22 1.90225 0.00000 0.00010 -0.00009 0.00002 1.90227 A23 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A24 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A25 1.91770 0.00001 0.00011 0.00009 0.00018 1.91789 A26 1.98102 -0.00002 0.00005 0.00015 0.00025 1.98127 A27 1.96223 0.00000 -0.00042 0.00001 -0.00043 1.96180 A28 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A29 1.82795 0.00001 0.00050 -0.00012 0.00038 1.82833 A30 1.87257 0.00000 -0.00071 0.00006 -0.00069 1.87188 A31 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A32 1.77599 0.00001 0.00004 0.00022 0.00036 1.77635 A33 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 A34 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08403 D1 0.01414 -0.00001 -0.00074 -0.00005 -0.00079 0.01335 D2 -3.12501 -0.00001 -0.00065 -0.00045 -0.00110 -3.12611 D3 -3.13325 -0.00001 -0.00095 0.00015 -0.00080 -3.13405 D4 0.01078 -0.00001 -0.00086 -0.00025 -0.00111 0.00967 D5 -0.01231 0.00001 0.00092 0.00021 0.00113 -0.01117 D6 3.13073 0.00001 0.00080 0.00034 0.00114 3.13187 D7 3.13509 0.00001 0.00113 0.00001 0.00114 3.13623 D8 -0.00505 0.00001 0.00101 0.00014 0.00115 -0.00391 D9 0.00079 -0.00001 -0.00075 -0.00025 -0.00100 -0.00021 D10 -3.10044 -0.00001 -0.00096 -0.00061 -0.00158 -3.10202 D11 3.13994 -0.00001 -0.00084 0.00015 -0.00069 3.13925 D12 0.03870 -0.00001 -0.00105 -0.00020 -0.00126 0.03744 D13 -0.01742 0.00002 0.00203 0.00039 0.00243 -0.01499 D14 3.09213 0.00003 0.00266 0.00065 0.00331 3.09544 D15 3.08442 0.00003 0.00225 0.00074 0.00300 3.08741 D16 -0.08921 0.00003 0.00288 0.00100 0.00388 -0.08533 D17 -1.88995 -0.00001 -0.00223 0.00010 -0.00213 -1.89208 D18 0.27874 -0.00001 -0.00191 -0.00005 -0.00195 0.27679 D19 2.26440 -0.00001 -0.00168 -0.00016 -0.00185 2.26256 D20 1.29167 -0.00002 -0.00245 -0.00026 -0.00270 1.28897 D21 -2.82282 -0.00001 -0.00212 -0.00040 -0.00253 -2.82535 D22 -0.83716 -0.00002 -0.00189 -0.00052 -0.00242 -0.83958 D23 0.01930 -0.00002 -0.00186 -0.00023 -0.00209 0.01721 D24 -3.13086 -0.00002 -0.00226 0.00004 -0.00222 -3.13309 D25 -3.09037 -0.00003 -0.00249 -0.00050 -0.00299 -3.09336 D26 0.04265 -0.00003 -0.00289 -0.00022 -0.00312 0.03953 D27 -1.41400 -0.00002 -0.00299 -0.00096 -0.00395 -1.41794 D28 0.71127 -0.00001 -0.00219 -0.00105 -0.00323 0.70804 D29 2.84080 -0.00003 -0.00343 -0.00086 -0.00428 2.83652 D30 1.69529 -0.00001 -0.00235 -0.00069 -0.00305 1.69224 D31 -2.46263 -0.00001 -0.00155 -0.00079 -0.00233 -2.46496 D32 -0.33310 -0.00003 -0.00279 -0.00060 -0.00338 -0.33648 D33 -0.00452 0.00000 0.00039 -0.00007 0.00032 -0.00420 D34 3.13562 0.00000 0.00051 -0.00019 0.00031 3.13594 D35 -3.13757 0.00001 0.00079 -0.00034 0.00045 -3.13712 D36 0.00258 0.00000 0.00091 -0.00046 0.00044 0.00303 D37 1.10418 0.00000 0.00047 -0.00021 0.00027 1.10445 D38 -1.05436 0.00000 0.00097 -0.00040 0.00058 -1.05379 D39 -3.07660 0.00000 0.00071 -0.00023 0.00050 -3.07610 D40 -2.39838 -0.00002 0.00008 0.00053 0.00060 -2.39778 D41 -0.41625 0.00000 0.00076 0.00038 0.00115 -0.41510 D42 -0.26045 -0.00001 0.00064 0.00059 0.00123 -0.25922 D43 1.72168 0.00000 0.00133 0.00044 0.00178 1.72346 D44 1.70617 0.00000 0.00112 0.00038 0.00149 1.70766 D45 -2.59488 0.00001 0.00181 0.00023 0.00204 -2.59285 D46 -0.46698 0.00002 -0.00011 0.00023 0.00011 -0.46687 D47 1.43188 0.00001 0.00014 0.00020 0.00035 1.43223 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010565 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-5.386044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.227499 0.327580 -0.129970 2 6 0 2.156079 1.206868 0.038065 3 6 0 0.857369 0.711235 0.211012 4 6 0 0.627820 -0.678547 0.215691 5 6 0 1.710054 -1.555148 0.027372 6 6 0 3.001379 -1.053427 -0.141704 7 1 0 -0.717924 1.677079 1.370817 8 1 0 4.236327 0.715925 -0.257072 9 1 0 2.331601 2.282120 0.032504 10 6 0 -0.310163 1.647532 0.342079 11 6 0 -0.733560 -1.217109 0.456146 12 1 0 1.543718 -2.630713 0.021110 13 1 0 3.835842 -1.739362 -0.281868 14 1 0 -0.946484 -1.234178 1.548455 15 16 0 -2.061903 -0.259470 -0.385884 16 8 0 -3.110799 -0.172887 0.633243 17 1 0 -0.082128 2.681976 0.014468 18 1 0 -0.833373 -2.270109 0.133221 19 8 0 -1.335161 1.242649 -0.573506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396182 0.000000 3 C 2.425072 1.400788 0.000000 4 C 2.808934 2.433499 1.408620 0.000000 5 C 2.423234 2.797818 2.428433 1.405391 0.000000 6 C 1.399447 2.419873 2.799146 2.429413 1.395647 7 H 4.431690 3.202689 2.181640 2.948613 4.259954 8 H 1.088439 2.157676 3.411228 3.897356 3.408920 9 H 2.156214 1.089498 2.161690 3.420816 3.887284 10 C 3.805281 2.523680 1.502320 2.511261 3.799668 11 C 4.291805 3.794795 2.511904 1.483652 2.503870 12 H 3.407263 3.886168 3.416980 2.165105 1.088369 13 H 2.159955 3.406499 3.888400 3.415304 2.156048 14 H 4.762178 4.226805 2.971073 2.136216 3.077971 15 S 5.328030 4.485672 3.133801 2.787854 4.009641 16 O 6.403670 5.477039 4.087336 3.795696 5.051568 17 H 4.064194 2.680685 2.192055 3.440586 4.600576 18 H 4.827830 4.586420 3.428276 2.162164 2.644124 19 O 4.674606 3.544580 2.388526 2.857817 4.178762 6 7 8 9 10 6 C 0.000000 7 H 4.855574 0.000000 8 H 2.160790 5.302683 0.000000 9 H 3.406586 3.384783 2.482903 0.000000 10 C 4.300644 1.106998 4.679471 2.734494 0.000000 11 C 3.786025 3.035324 5.380063 4.671113 2.898008 12 H 2.153860 5.049139 4.304360 4.975622 4.673679 13 H 1.089257 5.927919 2.487858 4.305101 5.389780 14 H 4.298247 2.925613 5.824462 5.040665 3.188182 15 S 5.130967 2.939813 6.374613 5.092898 2.689829 16 O 6.223714 3.113236 7.454053 6.000639 3.352948 17 H 4.846199 1.803812 4.752699 2.446691 1.108784 18 H 4.032521 4.138268 5.896659 5.545268 3.957939 19 O 4.925850 2.085690 5.605269 3.859131 1.432775 11 12 13 14 15 11 C 0.000000 12 H 2.715424 0.000000 13 H 4.657988 2.477929 0.000000 14 H 1.113000 3.237931 5.145477 0.000000 15 S 1.841353 4.334621 6.081472 2.436367 0.000000 16 O 2.602504 5.299070 7.179630 2.578413 1.465025 17 H 3.977727 5.555905 5.914942 4.293773 3.568178 18 H 1.105916 2.406900 4.717580 1.757508 2.412763 19 O 2.733590 4.862555 5.976346 3.284579 1.679201 16 17 18 19 16 O 0.000000 17 H 4.207847 0.000000 18 H 3.136084 5.010151 0.000000 19 O 2.571551 1.996864 3.618110 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168710 0.455783 -0.086396 2 6 0 2.060238 1.284359 0.098209 3 6 0 0.779369 0.731318 0.223619 4 6 0 0.605308 -0.665213 0.163503 5 6 0 1.724844 -1.489791 -0.041031 6 6 0 2.998023 -0.931131 -0.162458 7 1 0 -0.853981 1.582933 1.392580 8 1 0 4.163415 0.888397 -0.176435 9 1 0 2.192867 2.364837 0.142740 10 6 0 -0.426720 1.614687 0.371853 11 6 0 -0.737690 -1.266528 0.353235 12 1 0 1.601620 -2.569701 -0.097203 13 1 0 3.861556 -1.577158 -0.315565 14 1 0 -0.969601 -1.340020 1.439322 15 16 0 -2.087583 -0.325230 -0.472798 16 8 0 -3.157461 -0.324624 0.528031 17 1 0 -0.234144 2.670671 0.093979 18 1 0 -0.789594 -2.307360 -0.016936 19 8 0 -1.417952 1.210895 -0.580647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254786 0.6885694 0.5673297 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008986577 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:\Desktop\EX 3\exo\xlt15exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 0.000004 -0.000042 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677479874E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025389 0.000040354 0.000013789 2 6 0.000030887 -0.000025032 0.000001607 3 6 -0.000014912 -0.000016068 0.000006299 4 6 -0.000027003 0.000017724 -0.000010054 5 6 0.000039989 0.000012247 -0.000005113 6 6 -0.000039425 -0.000026297 0.000002251 7 1 -0.000007391 -0.000005750 0.000009251 8 1 -0.000000255 -0.000006978 -0.000008821 9 1 -0.000009918 -0.000000346 -0.000005260 10 6 0.000042284 -0.000010159 -0.000035052 11 6 0.000044663 -0.000005734 0.000041133 12 1 -0.000007520 0.000003657 0.000002837 13 1 0.000006346 0.000005149 0.000005518 14 1 -0.000008252 -0.000004430 -0.000027885 15 16 -0.000032407 0.000024254 0.000011096 16 8 0.000043588 0.000000225 -0.000032297 17 1 -0.000001600 -0.000006223 0.000008425 18 1 -0.000002132 0.000011274 0.000002416 19 8 -0.000031552 -0.000007867 0.000019860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044663 RMS 0.000020711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053661 RMS 0.000010895 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.78D-07 DEPred=-5.39D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.42D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11817 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31379 0.32521 0.32693 Eigenvalues --- 0.32968 0.33074 0.33639 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36628 0.38088 0.40371 Eigenvalues --- 0.41699 0.43766 0.45230 0.45796 0.46244 Eigenvalues --- 0.90297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.23558264D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23074 -0.25691 -0.04042 0.08532 -0.01873 Iteration 1 RMS(Cart)= 0.00052225 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63840 -0.00004 -0.00002 -0.00009 -0.00011 2.63830 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R4 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R5 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R6 2.66191 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R8 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R9 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R10 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R11 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R13 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R14 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R15 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R16 2.10326 -0.00003 -0.00015 0.00002 -0.00013 2.10314 R17 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R18 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R19 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 R20 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 A1 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A2 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A3 2.09540 -0.00001 -0.00003 -0.00003 -0.00007 2.09534 A4 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A5 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A6 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A7 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A8 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A9 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A10 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A11 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A12 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A13 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A14 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A15 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A16 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A17 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A18 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A19 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A20 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A21 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A22 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A23 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A24 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A25 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A26 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A27 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A28 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 A29 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A30 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A31 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A32 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A33 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A34 2.08403 -0.00001 0.00005 0.00000 0.00004 2.08408 D1 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D2 -3.12611 0.00000 -0.00008 0.00002 -0.00005 -3.12616 D3 -3.13405 0.00000 -0.00029 0.00008 -0.00022 -3.13427 D4 0.00967 0.00000 -0.00020 0.00004 -0.00016 0.00951 D5 -0.01117 0.00000 0.00018 0.00011 0.00029 -0.01089 D6 3.13187 0.00000 0.00016 0.00014 0.00030 3.13217 D7 3.13623 0.00001 0.00030 0.00009 0.00039 3.13662 D8 -0.00391 0.00001 0.00028 0.00012 0.00040 -0.00351 D9 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D10 -3.10202 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D11 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D12 0.03744 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D13 -0.01499 0.00000 0.00040 0.00004 0.00044 -0.01456 D14 3.09544 0.00000 0.00039 0.00007 0.00046 3.09590 D15 3.08741 0.00000 0.00055 0.00005 0.00059 3.08801 D16 -0.08533 0.00000 0.00054 0.00007 0.00061 -0.08472 D17 -1.89208 0.00000 -0.00046 -0.00008 -0.00054 -1.89261 D18 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D19 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D20 1.28897 -0.00001 -0.00060 -0.00009 -0.00069 1.28828 D21 -2.82535 -0.00001 -0.00061 -0.00011 -0.00073 -2.82607 D22 -0.83958 0.00000 -0.00054 0.00001 -0.00054 -0.84011 D23 0.01721 0.00000 -0.00040 0.00013 -0.00027 0.01694 D24 -3.13309 0.00000 -0.00034 -0.00002 -0.00036 -3.13344 D25 -3.09336 0.00000 -0.00039 0.00010 -0.00029 -3.09365 D26 0.03953 0.00000 -0.00033 -0.00005 -0.00038 0.03915 D27 -1.41794 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D28 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D29 2.83652 0.00000 0.00009 -0.00021 -0.00013 2.83640 D30 1.69224 0.00000 0.00012 -0.00011 0.00001 1.69225 D31 -2.46496 -0.00001 0.00014 -0.00006 0.00008 -2.46489 D32 -0.33648 -0.00001 0.00008 -0.00018 -0.00011 -0.33658 D33 -0.00420 0.00000 0.00011 -0.00020 -0.00009 -0.00430 D34 3.13594 0.00000 0.00013 -0.00023 -0.00010 3.13583 D35 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D36 0.00303 0.00000 0.00007 -0.00009 -0.00001 0.00301 D37 1.10445 -0.00001 -0.00036 -0.00013 -0.00049 1.10396 D38 -1.05379 0.00000 -0.00032 -0.00002 -0.00034 -1.05413 D39 -3.07610 0.00000 -0.00028 -0.00003 -0.00031 -3.07641 D40 -2.39778 0.00000 -0.00076 0.00005 -0.00071 -2.39849 D41 -0.41510 0.00000 -0.00079 0.00001 -0.00078 -0.41588 D42 -0.25922 0.00001 -0.00072 0.00021 -0.00051 -0.25972 D43 1.72346 0.00000 -0.00075 0.00018 -0.00058 1.72289 D44 1.70766 0.00000 -0.00073 0.00015 -0.00058 1.70708 D45 -2.59285 0.00000 -0.00076 0.00011 -0.00065 -2.59349 D46 -0.46687 0.00002 0.00093 0.00010 0.00103 -0.46584 D47 1.43223 0.00000 0.00088 0.00006 0.00094 1.43316 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002074 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-3.896108D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.227439 0.327591 -0.130373 2 6 0 2.156072 1.206861 0.037633 3 6 0 0.857423 0.711225 0.210988 4 6 0 0.627857 -0.678502 0.215805 5 6 0 1.710111 -1.555142 0.027738 6 6 0 3.001368 -1.053451 -0.141537 7 1 0 -0.717700 1.676424 1.371369 8 1 0 4.236225 0.715866 -0.258001 9 1 0 2.331461 2.282129 0.031692 10 6 0 -0.310034 1.647470 0.342554 11 6 0 -0.733533 -1.216969 0.456110 12 1 0 1.543740 -2.630699 0.021928 13 1 0 3.835910 -1.739352 -0.281413 14 1 0 -0.946841 -1.233993 1.548276 15 16 0 -2.061620 -0.259294 -0.386427 16 8 0 -3.111049 -0.173360 0.632145 17 1 0 -0.082044 2.682082 0.015534 18 1 0 -0.833360 -2.269952 0.133191 19 8 0 -1.335233 1.243081 -0.573033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396127 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399468 2.419843 2.799081 2.429368 1.395597 7 H 4.431557 3.202796 2.181537 2.948139 4.259416 8 H 1.088437 2.157664 3.411199 3.897316 3.408868 9 H 2.156214 1.089495 2.161638 3.420746 3.887254 10 C 3.805188 2.523646 1.502271 2.511145 3.799581 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.762460 4.227041 2.971124 2.136288 3.078078 15 S 5.327677 4.485349 3.133628 2.787778 4.009577 16 O 6.403813 5.477318 4.087619 3.795777 5.051555 17 H 4.064185 2.680658 2.192049 3.440580 4.600656 18 H 4.827711 4.586290 3.428150 2.162105 2.644110 19 O 4.674618 3.544494 2.388577 2.858054 4.179127 6 7 8 9 10 6 C 0.000000 7 H 4.855158 0.000000 8 H 2.160769 5.302725 0.000000 9 H 3.406594 3.385114 2.482988 0.000000 10 C 4.300546 1.107019 4.679426 2.734397 0.000000 11 C 3.785948 3.034744 5.379991 4.670975 2.897802 12 H 2.153859 5.048407 4.304339 4.975589 4.673544 13 H 1.089259 5.927442 2.487748 4.305080 5.389689 14 H 4.298420 2.924779 5.824840 5.040874 3.187808 15 S 5.130741 2.939894 6.374189 5.092428 2.689836 16 O 6.223727 3.113884 7.454228 6.000907 3.353352 17 H 4.846267 1.803800 4.752713 2.446474 1.108757 18 H 4.032429 4.137674 5.896511 5.545074 3.957764 19 O 4.926090 2.085625 5.605208 3.858752 1.432782 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657964 2.478015 0.000000 14 H 1.112932 3.237826 5.145664 0.000000 15 S 1.841419 4.334621 6.081320 2.436359 0.000000 16 O 2.602439 5.298862 7.179635 2.578378 1.464983 17 H 3.977580 5.555975 5.915033 4.293345 3.568191 18 H 1.105900 2.406891 4.717576 1.757428 2.412751 19 O 2.733684 4.862987 5.976677 3.284311 1.679164 16 17 18 19 16 O 0.000000 17 H 4.208162 0.000000 18 H 3.135684 5.010085 0.000000 19 O 2.571436 1.996901 3.618291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168610 0.455790 -0.086912 2 6 0 2.060203 1.284342 0.097763 3 6 0 0.779400 0.731273 0.223673 4 6 0 0.605322 -0.665209 0.163690 5 6 0 1.724863 -1.489827 -0.040693 6 6 0 2.997966 -0.931182 -0.162412 7 1 0 -0.853678 1.582199 1.393324 8 1 0 4.163277 0.888363 -0.177551 9 1 0 2.192703 2.364848 0.141918 10 6 0 -0.426614 1.614561 0.372511 11 6 0 -0.737670 -1.266434 0.353372 12 1 0 1.601598 -2.569751 -0.096419 13 1 0 3.861563 -1.577177 -0.315304 14 1 0 -0.969879 -1.339908 1.439326 15 16 0 -2.087369 -0.325065 -0.473043 16 8 0 -3.157665 -0.325123 0.527278 17 1 0 -0.234129 2.670691 0.095234 18 1 0 -0.789610 -2.307245 -0.016804 19 8 0 -1.418139 1.211264 -0.579902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885919 0.5673347 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030439613 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:\Desktop\EX 3\exo\xlt15exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000003 -0.000003 Ang= -0.01 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) = -0.789677985736E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003738 0.000021392 0.000001099 2 6 0.000023930 0.000006427 -0.000000387 3 6 -0.000018612 -0.000005422 0.000004774 4 6 -0.000016862 0.000002864 0.000000401 5 6 0.000023429 -0.000008635 0.000000208 6 6 -0.000007424 -0.000020964 -0.000001955 7 1 -0.000004772 0.000001430 0.000008765 8 1 0.000002160 -0.000002489 -0.000000699 9 1 -0.000001784 0.000003265 -0.000002049 10 6 0.000005813 0.000000875 -0.000015060 11 6 0.000012751 -0.000008856 0.000002907 12 1 -0.000003207 -0.000002019 -0.000003355 13 1 0.000003523 0.000000965 0.000001841 14 1 -0.000005433 -0.000000021 -0.000000568 15 16 -0.000015847 0.000008281 0.000009730 16 8 0.000011636 0.000000081 -0.000012630 17 1 -0.000002114 0.000001329 0.000000004 18 1 -0.000002840 -0.000001468 0.000002086 19 8 -0.000008085 0.000002967 0.000004889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023930 RMS 0.000008828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025483 RMS 0.000005104 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.06D-08 DEPred=-3.90D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.14D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00719 0.01331 0.01639 0.01958 Eigenvalues --- 0.02036 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06806 Eigenvalues --- 0.07363 0.09947 0.11196 0.11463 0.11828 Eigenvalues --- 0.14825 0.15442 0.16000 0.16002 0.16009 Eigenvalues --- 0.18814 0.21998 0.22241 0.22756 0.22861 Eigenvalues --- 0.23784 0.24544 0.31497 0.31845 0.32696 Eigenvalues --- 0.32955 0.33246 0.34031 0.34887 0.34901 Eigenvalues --- 0.34989 0.35045 0.36295 0.37993 0.40570 Eigenvalues --- 0.41685 0.43135 0.44992 0.45804 0.50619 Eigenvalues --- 0.88081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.47526159D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01870 0.02421 -0.06674 0.03070 -0.00688 Iteration 1 RMS(Cart)= 0.00007691 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00005 0.00006 2.64715 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R8 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R9 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R10 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R14 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R15 2.70756 0.00000 0.00000 0.00000 0.00000 2.70757 R16 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R17 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R18 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R19 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 R20 3.17316 0.00000 0.00000 -0.00002 -0.00001 3.17315 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A2 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A3 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A6 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A9 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A12 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A15 2.08983 0.00000 0.00001 0.00002 0.00002 2.08985 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A18 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A19 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A20 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A21 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A22 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90224 A23 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A24 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A25 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A26 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A27 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A28 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A29 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A30 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A31 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A32 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A33 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A34 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 D1 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D2 -3.12616 0.00000 -0.00004 0.00010 0.00005 -3.12611 D3 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D4 0.00951 0.00000 -0.00004 0.00006 0.00001 0.00953 D5 -0.01089 0.00000 0.00002 0.00001 0.00004 -0.01085 D6 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D7 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D8 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D9 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D10 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D11 3.13894 0.00000 0.00001 -0.00010 -0.00010 3.13885 D12 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D13 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D14 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D15 3.08801 0.00000 0.00007 0.00001 0.00009 3.08809 D16 -0.08472 0.00000 0.00009 -0.00001 0.00008 -0.08464 D17 -1.89261 0.00000 -0.00010 0.00008 -0.00001 -1.89263 D18 0.27622 0.00000 -0.00010 0.00006 -0.00003 0.27619 D19 2.26218 0.00000 -0.00009 0.00010 0.00001 2.26219 D20 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28823 D21 -2.82607 0.00000 -0.00012 0.00006 -0.00007 -2.82614 D22 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D23 0.01694 0.00000 -0.00001 0.00000 -0.00002 0.01692 D24 -3.13344 0.00000 -0.00007 0.00010 0.00004 -3.13341 D25 -3.09365 0.00000 -0.00003 0.00001 -0.00001 -3.09366 D26 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D27 -1.41795 0.00000 0.00010 -0.00009 0.00002 -1.41794 D28 0.70810 0.00000 0.00010 -0.00012 -0.00003 0.70807 D29 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83639 D30 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D31 -2.46489 0.00000 0.00011 -0.00014 -0.00003 -2.46492 D32 -0.33658 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D33 -0.00430 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D34 3.13583 0.00000 -0.00004 0.00000 -0.00005 3.13579 D35 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D36 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00292 D37 1.10396 0.00000 -0.00011 -0.00006 -0.00017 1.10379 D38 -1.05413 0.00000 -0.00010 -0.00005 -0.00015 -1.05428 D39 -3.07641 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D40 -2.39849 0.00000 -0.00024 0.00013 -0.00011 -2.39860 D41 -0.41588 0.00000 -0.00024 0.00013 -0.00011 -0.41600 D42 -0.25972 0.00000 -0.00023 0.00014 -0.00009 -0.25982 D43 1.72289 0.00000 -0.00024 0.00014 -0.00010 1.72279 D44 1.70708 0.00000 -0.00024 0.00009 -0.00015 1.70693 D45 -2.59349 0.00000 -0.00024 0.00009 -0.00015 -2.59364 D46 -0.46584 0.00000 0.00026 -0.00004 0.00021 -0.46563 D47 1.43316 0.00000 0.00026 -0.00003 0.00022 1.43338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-5.551420D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.107 -DE/DX = 0.0 ! ! R14 R(10,17) 1.1088 -DE/DX = 0.0 ! ! R15 R(10,19) 1.4328 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8414 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,16) 1.465 -DE/DX = 0.0 ! ! R20 R(15,19) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0447 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0539 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9423 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7166 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1268 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9621 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7382 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.5738 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.3231 -DE/DX = 0.0 ! ! A21 A(3,10,19) 108.9169 -DE/DX = 0.0 ! ! A22 A(7,10,17) 108.9913 -DE/DX = 0.0 ! ! A23 A(7,10,19) 109.741 -DE/DX = 0.0 ! ! A24 A(17,10,19) 102.8278 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.8999 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.5125 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.4028 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.5863 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.7547 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.2465 -DE/DX = 0.0 ! ! A31 A(11,15,16) 103.24 -DE/DX = 0.0 ! ! A32 A(11,15,19) 101.7809 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.5521 -DE/DX = 0.0 ! ! A34 A(10,19,15) 119.4089 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7585 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4601 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.201 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8481 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.1187 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.3822 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -108.4388 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 15.8262 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 129.6132 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 73.813 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -161.9219 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -48.1349 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5331 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2532 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2432 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2427 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 40.571 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 162.5137 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9588 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -141.2275 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -19.2849 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6701 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.7436 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1726 -DE/DX = 0.0 ! ! D37 D(3,10,19,15) 63.2524 -DE/DX = 0.0 ! ! D38 D(7,10,19,15) -60.3971 -DE/DX = 0.0 ! ! D39 D(17,10,19,15) -176.2656 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -137.4236 -DE/DX = 0.0 ! ! D41 D(4,11,15,19) -23.8283 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -14.8811 -DE/DX = 0.0 ! ! D43 D(14,11,15,19) 98.7142 -DE/DX = 0.0 ! ! D44 D(18,11,15,16) 97.8085 -DE/DX = 0.0 ! ! D45 D(18,11,15,19) -148.5963 -DE/DX = 0.0 ! ! D46 D(11,15,19,10) -26.6906 -DE/DX = 0.0 ! ! D47 D(16,15,19,10) 82.1142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.227439 0.327591 -0.130373 2 6 0 2.156072 1.206861 0.037633 3 6 0 0.857423 0.711225 0.210988 4 6 0 0.627857 -0.678502 0.215805 5 6 0 1.710111 -1.555142 0.027738 6 6 0 3.001368 -1.053451 -0.141537 7 1 0 -0.717700 1.676424 1.371369 8 1 0 4.236225 0.715866 -0.258001 9 1 0 2.331461 2.282129 0.031692 10 6 0 -0.310034 1.647470 0.342554 11 6 0 -0.733533 -1.216969 0.456110 12 1 0 1.543740 -2.630699 0.021928 13 1 0 3.835910 -1.739352 -0.281413 14 1 0 -0.946841 -1.233993 1.548276 15 16 0 -2.061620 -0.259294 -0.386427 16 8 0 -3.111049 -0.173360 0.632145 17 1 0 -0.082044 2.682082 0.015534 18 1 0 -0.833360 -2.269952 0.133191 19 8 0 -1.335233 1.243081 -0.573033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396127 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399468 2.419843 2.799081 2.429368 1.395597 7 H 4.431557 3.202796 2.181537 2.948139 4.259416 8 H 1.088437 2.157664 3.411199 3.897316 3.408868 9 H 2.156214 1.089495 2.161638 3.420746 3.887254 10 C 3.805188 2.523646 1.502271 2.511145 3.799581 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.762460 4.227041 2.971124 2.136288 3.078078 15 S 5.327677 4.485349 3.133628 2.787778 4.009577 16 O 6.403813 5.477318 4.087619 3.795777 5.051555 17 H 4.064185 2.680658 2.192049 3.440580 4.600656 18 H 4.827711 4.586290 3.428150 2.162105 2.644110 19 O 4.674618 3.544494 2.388577 2.858054 4.179127 6 7 8 9 10 6 C 0.000000 7 H 4.855158 0.000000 8 H 2.160769 5.302725 0.000000 9 H 3.406594 3.385114 2.482988 0.000000 10 C 4.300546 1.107019 4.679426 2.734397 0.000000 11 C 3.785948 3.034744 5.379991 4.670975 2.897802 12 H 2.153859 5.048407 4.304339 4.975589 4.673544 13 H 1.089259 5.927442 2.487748 4.305080 5.389689 14 H 4.298420 2.924779 5.824840 5.040874 3.187808 15 S 5.130741 2.939894 6.374189 5.092428 2.689836 16 O 6.223727 3.113884 7.454228 6.000907 3.353352 17 H 4.846267 1.803800 4.752713 2.446474 1.108757 18 H 4.032429 4.137674 5.896511 5.545074 3.957764 19 O 4.926090 2.085625 5.605208 3.858752 1.432782 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657964 2.478015 0.000000 14 H 1.112932 3.237826 5.145664 0.000000 15 S 1.841419 4.334621 6.081320 2.436359 0.000000 16 O 2.602439 5.298862 7.179635 2.578378 1.464983 17 H 3.977580 5.555975 5.915033 4.293345 3.568191 18 H 1.105900 2.406891 4.717576 1.757428 2.412751 19 O 2.733684 4.862987 5.976677 3.284311 1.679164 16 17 18 19 16 O 0.000000 17 H 4.208162 0.000000 18 H 3.135684 5.010085 0.000000 19 O 2.571436 1.996901 3.618291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168610 0.455790 -0.086912 2 6 0 2.060203 1.284342 0.097763 3 6 0 0.779400 0.731273 0.223673 4 6 0 0.605322 -0.665209 0.163690 5 6 0 1.724863 -1.489827 -0.040693 6 6 0 2.997966 -0.931182 -0.162412 7 1 0 -0.853678 1.582199 1.393324 8 1 0 4.163277 0.888363 -0.177551 9 1 0 2.192703 2.364848 0.141918 10 6 0 -0.426614 1.614561 0.372511 11 6 0 -0.737670 -1.266434 0.353372 12 1 0 1.601598 -2.569751 -0.096419 13 1 0 3.861563 -1.577177 -0.315304 14 1 0 -0.969879 -1.339908 1.439326 15 16 0 -2.087369 -0.325065 -0.473043 16 8 0 -3.157665 -0.325123 0.527278 17 1 0 -0.234129 2.670691 0.095234 18 1 0 -0.789610 -2.307245 -0.016804 19 8 0 -1.418139 1.211264 -0.579902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885919 0.5673347 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12037 2 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 3 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 4 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 5 2 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 6 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 7 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 8 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 9 3 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 10 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 11 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 12 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 13 4 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 14 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 15 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 16 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 17 5 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 18 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 19 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 20 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 21 6 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 22 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 23 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 24 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 25 7 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 26 8 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 28 10 C 1S 0.16115 0.18107 0.35703 -0.09944 -0.26645 29 1PX -0.04582 0.04946 -0.10907 0.02859 -0.18794 30 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 31 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 32 11 C 1S 0.23192 0.08726 -0.01225 0.44145 -0.02785 33 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 34 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 35 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 36 12 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 37 13 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 38 14 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 39 15 S 1S 0.57416 -0.15251 -0.08847 0.02184 0.06609 40 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 41 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 42 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 43 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 44 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 45 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 46 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 47 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 48 16 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 49 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 50 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 51 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 52 17 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 53 18 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 54 19 O 1S 0.32452 0.07904 0.59707 -0.20640 0.41898 55 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 56 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 57 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28157 0.24813 -0.14404 -0.21355 0.20145 2 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 3 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 4 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 5 2 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 6 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 7 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 8 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 9 3 C 1S 0.05679 -0.17343 0.25410 -0.09597 -0.17862 10 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 11 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 12 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 13 4 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 14 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 15 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 16 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 17 5 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 18 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 19 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 20 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 21 6 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 22 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 23 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 24 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 25 7 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 26 8 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 27 9 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 28 10 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 29 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 30 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 31 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 32 11 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 33 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 34 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 35 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 36 12 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 37 13 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 38 14 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 39 15 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 40 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 41 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 42 1PZ 0.04182 0.06670 -0.04773 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1.02440 23 1PY 1.00303 24 1PZ 0.97848 25 7 H 1S 0.86160 26 8 H 1S 0.84914 27 9 H 1S 0.85109 28 10 C 1S 1.09790 29 1PX 0.88610 30 1PY 1.04868 31 1PZ 0.98805 32 11 C 1S 1.13563 33 1PX 1.09588 34 1PY 1.17209 35 1PZ 1.20833 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.79084 39 15 S 1S 1.83800 40 1PX 0.77483 41 1PY 0.76270 42 1PZ 1.04891 43 1D 0 0.08567 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06082 47 1D-2 0.10477 48 16 O 1S 1.88507 49 1PX 1.49436 50 1PY 1.70008 51 1PZ 1.62409 52 17 H 1S 0.84542 53 18 H 1S 0.81136 54 19 O 1S 1.86898 55 1PX 1.59200 56 1PY 1.50870 57 1PZ 1.58911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.861600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790842 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779661 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703598 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845418 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811360 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 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 H 0.000000 18 H 0.000000 19 O 6.558790 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100437 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.138400 8 H 0.150860 9 H 0.148907 10 C -0.020730 11 C -0.611935 12 H 0.153590 13 H 0.145875 14 H 0.209158 15 S 1.220339 16 O -0.703598 17 H 0.154582 18 H 0.188640 19 O -0.558790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100437 4 C 0.095700 5 C -0.053986 6 C 0.034713 10 C 0.272252 11 C -0.214137 15 S 1.220339 16 O -0.703598 19 O -0.558790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030439613D+02 E-N=-6.104234983211D+02 KE=-3.436857152063D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982881 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288816 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209494 51 V 0.213650 -0.151602 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857152063D+01 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RPM6|ZDO|C8H8O2S1|XLT15|08-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,3.2274392392,0.3275913047 ,-0.130373364|C,2.1560715349,1.2068606546,0.0376331138|C,0.8574227257, 0.7112249699,0.2109883207|C,0.6278573229,-0.6785016137,0.2158052166|C, 1.7101109064,-1.5551423553,0.0277380623|C,3.001367502,-1.0534514069,-0 .1415367971|H,-0.7176998039,1.6764238909,1.3713686551|H,4.2362254182,0 .7158655758,-0.2580010819|H,2.3314614794,2.2821294144,0.0316923789|C,- 0.3100339995,1.6474698691,0.3425536776|C,-0.7335328828,-1.2169688498,0 .4561097665|H,1.5437402516,-2.6306992003,0.0219282918|H,3.8359101925,- 1.7393515723,-0.2814126364|H,-0.9468412313,-1.233993246,1.5482757978|S ,-2.0616199073,-0.2592944383,-0.3864274357|O,-3.1110486851,-0.17336009 81,0.6321454119|H,-0.0820444914,2.6820817036,0.0155336873|H,-0.8333603 145,-2.2699519223,0.1331912713|O,-1.3352332571,1.2430813199,-0.5730333 365||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.793e-009| RMSF=8.828e-006|Dipole=1.5400611,-0.4387622,-0.3393729|PG=C01 [X(C8H8O 2S1)]||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 19:15:26 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:\Desktop\EX 3\exo\xlt15exoproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.2274392392,0.3275913047,-0.130373364 C,0,2.1560715349,1.2068606546,0.0376331138 C,0,0.8574227257,0.7112249699,0.2109883207 C,0,0.6278573229,-0.6785016137,0.2158052166 C,0,1.7101109064,-1.5551423553,0.0277380623 C,0,3.001367502,-1.0534514069,-0.1415367971 H,0,-0.7176998039,1.6764238909,1.3713686551 H,0,4.2362254182,0.7158655758,-0.2580010819 H,0,2.3314614794,2.2821294144,0.0316923789 C,0,-0.3100339995,1.6474698691,0.3425536776 C,0,-0.7335328828,-1.2169688498,0.4561097665 H,0,1.5437402516,-2.6306992003,0.0219282918 H,0,3.8359101925,-1.7393515723,-0.2814126364 H,0,-0.9468412313,-1.233993246,1.5482757978 S,0,-2.0616199073,-0.2592944383,-0.3864274357 O,0,-3.1110486851,-0.1733600981,0.6321454119 H,0,-0.0820444914,2.6820817036,0.0155336873 H,0,-0.8333603145,-2.2699519223,0.1331912713 O,0,-1.3352332571,1.2430813199,-0.5730333365 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.107 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.1088 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.4328 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1129 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.8414 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1059 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.465 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.6792 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9005 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0447 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0539 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2311 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8266 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9423 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0405 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7166 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2046 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3052 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5438 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1268 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2978 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9621 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7382 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2149 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9115 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8736 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.5738 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.3231 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 108.9169 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 108.9913 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 109.741 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 102.8278 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.8999 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 113.5125 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.4028 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 108.5863 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 104.7547 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.2465 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 103.24 calculate D2E/DX2 analytically ! ! A32 A(11,15,19) 101.7809 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.5521 calculate D2E/DX2 analytically ! ! A34 A(10,19,15) 119.4089 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7585 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.116 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.5803 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.5451 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4601 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7152 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.201 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0263 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.7557 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8481 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.1187 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.3822 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 176.9297 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -108.4388 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 15.8262 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 129.6132 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 73.813 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -161.9219 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -48.1349 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.9705 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.5331 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.2532 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.2432 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -81.2427 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 40.571 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 162.5137 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 96.9588 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -141.2275 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -19.2849 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.2461 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.6701 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.7436 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1726 calculate D2E/DX2 analytically ! ! D37 D(3,10,19,15) 63.2524 calculate D2E/DX2 analytically ! ! D38 D(7,10,19,15) -60.3971 calculate D2E/DX2 analytically ! ! D39 D(17,10,19,15) -176.2656 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) -137.4236 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,19) -23.8283 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) -14.8811 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,19) 98.7142 calculate D2E/DX2 analytically ! ! D44 D(18,11,15,16) 97.8085 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,19) -148.5963 calculate D2E/DX2 analytically ! ! D46 D(11,15,19,10) -26.6906 calculate D2E/DX2 analytically ! ! D47 D(16,15,19,10) 82.1142 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 3.227439 0.327591 -0.130373 2 6 0 2.156072 1.206861 0.037633 3 6 0 0.857423 0.711225 0.210988 4 6 0 0.627857 -0.678502 0.215805 5 6 0 1.710111 -1.555142 0.027738 6 6 0 3.001368 -1.053451 -0.141537 7 1 0 -0.717700 1.676424 1.371369 8 1 0 4.236225 0.715866 -0.258001 9 1 0 2.331461 2.282129 0.031692 10 6 0 -0.310034 1.647470 0.342554 11 6 0 -0.733533 -1.216969 0.456110 12 1 0 1.543740 -2.630699 0.021928 13 1 0 3.835910 -1.739352 -0.281413 14 1 0 -0.946841 -1.233993 1.548276 15 16 0 -2.061620 -0.259294 -0.386427 16 8 0 -3.111049 -0.173360 0.632145 17 1 0 -0.082044 2.682082 0.015534 18 1 0 -0.833360 -2.269952 0.133191 19 8 0 -1.335233 1.243081 -0.573033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396127 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399468 2.419843 2.799081 2.429368 1.395597 7 H 4.431557 3.202796 2.181537 2.948139 4.259416 8 H 1.088437 2.157664 3.411199 3.897316 3.408868 9 H 2.156214 1.089495 2.161638 3.420746 3.887254 10 C 3.805188 2.523646 1.502271 2.511145 3.799581 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.762460 4.227041 2.971124 2.136288 3.078078 15 S 5.327677 4.485349 3.133628 2.787778 4.009577 16 O 6.403813 5.477318 4.087619 3.795777 5.051555 17 H 4.064185 2.680658 2.192049 3.440580 4.600656 18 H 4.827711 4.586290 3.428150 2.162105 2.644110 19 O 4.674618 3.544494 2.388577 2.858054 4.179127 6 7 8 9 10 6 C 0.000000 7 H 4.855158 0.000000 8 H 2.160769 5.302725 0.000000 9 H 3.406594 3.385114 2.482988 0.000000 10 C 4.300546 1.107019 4.679426 2.734397 0.000000 11 C 3.785948 3.034744 5.379991 4.670975 2.897802 12 H 2.153859 5.048407 4.304339 4.975589 4.673544 13 H 1.089259 5.927442 2.487748 4.305080 5.389689 14 H 4.298420 2.924779 5.824840 5.040874 3.187808 15 S 5.130741 2.939894 6.374189 5.092428 2.689836 16 O 6.223727 3.113884 7.454228 6.000907 3.353352 17 H 4.846267 1.803800 4.752713 2.446474 1.108757 18 H 4.032429 4.137674 5.896511 5.545074 3.957764 19 O 4.926090 2.085625 5.605208 3.858752 1.432782 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657964 2.478015 0.000000 14 H 1.112932 3.237826 5.145664 0.000000 15 S 1.841419 4.334621 6.081320 2.436359 0.000000 16 O 2.602439 5.298862 7.179635 2.578378 1.464983 17 H 3.977580 5.555975 5.915033 4.293345 3.568191 18 H 1.105900 2.406891 4.717576 1.757428 2.412751 19 O 2.733684 4.862987 5.976677 3.284311 1.679164 16 17 18 19 16 O 0.000000 17 H 4.208162 0.000000 18 H 3.135684 5.010085 0.000000 19 O 2.571436 1.996901 3.618291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168610 0.455790 -0.086912 2 6 0 2.060203 1.284342 0.097763 3 6 0 0.779400 0.731273 0.223673 4 6 0 0.605322 -0.665209 0.163690 5 6 0 1.724863 -1.489827 -0.040693 6 6 0 2.997966 -0.931182 -0.162412 7 1 0 -0.853678 1.582199 1.393324 8 1 0 4.163277 0.888363 -0.177551 9 1 0 2.192703 2.364848 0.141918 10 6 0 -0.426614 1.614561 0.372511 11 6 0 -0.737670 -1.266434 0.353372 12 1 0 1.601598 -2.569751 -0.096419 13 1 0 3.861563 -1.577177 -0.315304 14 1 0 -0.969879 -1.339908 1.439326 15 16 0 -2.087369 -0.325065 -0.473043 16 8 0 -3.157665 -0.325123 0.527278 17 1 0 -0.234129 2.670691 0.095234 18 1 0 -0.789610 -2.307245 -0.016804 19 8 0 -1.418139 1.211264 -0.579902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885919 0.5673347 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.987805777944 0.861318741301 -0.164239875258 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.893219623322 2.427054801949 0.184744676700 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.472852222729 1.381906275584 0.422680716859 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 1.143892240931 -1.257062444028 0.309328598617 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.259518842009 -2.815365837547 -0.076898610922 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.665334911382 -1.759679189491 -0.306913798739 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.613217634641 2.989923536906 2.633001253117 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.867452703415 1.678761878612 -0.335522976558 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 4.143608684761 4.468915779943 0.268185945871 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 -0.806183141116 3.051078538314 0.703944574517 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 -1.393993384180 -2.393213412079 0.667776068105 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.026581346529 -4.856126387673 -0.182205339958 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.297297421192 -2.980432494754 -0.595838427781 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 -1.832804980721 -2.532058984119 2.719932896810 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 -3.944554855821 -0.614283277162 -0.893920913886 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 -5.967122397756 -0.614392906035 0.996410970455 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 H17 Shell 17 S 6 bf 52 - 52 -0.442439739196 5.046874094400 0.179965376554 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 H18 Shell 18 S 6 bf 53 - 53 -1.492147383273 -4.360061104422 -0.031754221018 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 O19 Shell 19 SP 6 bf 54 - 57 -2.679894512625 2.288956814995 -1.095856468472 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030439613 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:\Desktop\EX 3\exo\xlt15exoproduct.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) = -0.789677985724E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12037 2 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 3 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 4 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 5 2 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 6 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 7 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 8 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 9 3 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 10 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 11 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 12 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 13 4 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 14 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 15 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 16 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 17 5 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 18 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 19 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 20 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 21 6 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 22 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 23 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 24 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 25 7 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 26 8 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 28 10 C 1S 0.16115 0.18107 0.35703 -0.09944 -0.26645 29 1PX -0.04582 0.04946 -0.10907 0.02859 -0.18794 30 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 31 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 32 11 C 1S 0.23192 0.08726 -0.01225 0.44145 -0.02785 33 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 34 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 35 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 36 12 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 37 13 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 38 14 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 39 15 S 1S 0.57416 -0.15251 -0.08847 0.02184 0.06609 40 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 41 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 42 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 43 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 44 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 45 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 46 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 47 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 48 16 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 49 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 50 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 51 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 52 17 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 53 18 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 54 19 O 1S 0.32452 0.07904 0.59707 -0.20640 0.41898 55 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 56 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 57 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28157 0.24813 -0.14404 -0.21355 0.20145 2 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 3 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 4 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 5 2 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 6 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 7 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 8 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 9 3 C 1S 0.05679 -0.17343 0.25410 -0.09597 -0.17862 10 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 11 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 12 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 13 4 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 14 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 15 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 16 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 17 5 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 18 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 19 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 20 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 21 6 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 22 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 23 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 24 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 25 7 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 26 8 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 27 9 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 28 10 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 29 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 30 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 31 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 32 11 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 33 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 34 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 35 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 36 12 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 37 13 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 38 14 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 39 15 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 40 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 41 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 42 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 43 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 44 1D+1 -0.03287 0.02206 0.01751 0.01247 -0.00231 45 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 46 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 47 1D-2 0.00108 -0.02689 0.01249 -0.00624 0.01045 48 16 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 49 1PX -0.00810 0.01852 0.07707 0.05532 0.09312 50 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 51 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 52 17 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 53 18 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 54 19 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 55 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07213 56 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 57 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S 0.03646 0.03903 -0.04938 -0.17765 0.03590 2 1PX 0.26429 0.14710 -0.19829 -0.03470 0.24582 3 1PY 0.10021 0.17436 0.21506 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0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76270 42 1PZ 0.00000 1.04891 43 1D 0 0.00000 0.00000 0.08567 44 1D+1 0.00000 0.00000 0.00000 0.07034 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03363 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06082 47 1D-2 0.00000 0.10477 48 16 O 1S 0.00000 0.00000 1.88507 49 1PX 0.00000 0.00000 0.00000 1.49436 50 1PY 0.00000 0.00000 0.00000 0.00000 1.70008 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62409 52 17 H 1S 0.00000 0.84542 53 18 H 1S 0.00000 0.00000 0.81136 54 19 O 1S 0.00000 0.00000 0.00000 1.86898 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59200 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50870 57 1PZ 0.00000 1.58911 Gross orbital populations: 1 1 1 C 1S 1.10529 2 1PX 1.05163 3 1PY 0.99162 4 1PZ 1.01818 5 2 C 1S 1.10612 6 1PX 0.96976 7 1PY 1.06337 8 1PZ 0.98584 9 3 C 1S 1.10263 10 1PX 0.97785 11 1PY 0.98107 12 1PZ 1.03889 13 4 C 1S 1.07995 14 1PX 0.91869 15 1PY 0.94566 16 1PZ 0.96000 17 5 C 1S 1.10880 18 1PX 0.98439 19 1PY 1.07204 20 1PZ 1.04234 21 6 C 1S 1.10525 22 1PX 1.02440 23 1PY 1.00303 24 1PZ 0.97848 25 7 H 1S 0.86160 26 8 H 1S 0.84914 27 9 H 1S 0.85109 28 10 C 1S 1.09790 29 1PX 0.88610 30 1PY 1.04868 31 1PZ 0.98805 32 11 C 1S 1.13563 33 1PX 1.09588 34 1PY 1.17209 35 1PZ 1.20833 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.79084 39 15 S 1S 1.83800 40 1PX 0.77483 41 1PY 0.76270 42 1PZ 1.04891 43 1D 0 0.08567 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06082 47 1D-2 0.10477 48 16 O 1S 1.88507 49 1PX 1.49436 50 1PY 1.70008 51 1PZ 1.62409 52 17 H 1S 0.84542 53 18 H 1S 0.81136 54 19 O 1S 1.86898 55 1PX 1.59200 56 1PY 1.50870 57 1PZ 1.58911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.861600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790842 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779661 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703598 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845418 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811360 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 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 H 0.000000 18 H 0.000000 19 O 6.558790 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100437 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.138400 8 H 0.150860 9 H 0.148907 10 C -0.020730 11 C -0.611935 12 H 0.153590 13 H 0.145875 14 H 0.209158 15 S 1.220339 16 O -0.703598 17 H 0.154582 18 H 0.188640 19 O -0.558790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100437 4 C 0.095700 5 C -0.053986 6 C 0.034713 10 C 0.272252 11 C -0.214137 15 S 1.220339 16 O -0.703598 19 O -0.558790 APT charges: 1 1 C -0.263744 2 C -0.105660 3 C -0.146029 4 C 0.210339 5 C -0.271628 6 C -0.104364 7 H 0.108385 8 H 0.194149 9 H 0.173439 10 C 0.101601 11 C -0.820992 12 H 0.180918 13 H 0.181975 14 H 0.207808 15 S 1.587655 16 O -0.817163 17 H 0.129596 18 H 0.214073 19 O -0.760381 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069595 2 C 0.067778 3 C -0.146029 4 C 0.210339 5 C -0.090710 6 C 0.077611 10 C 0.339582 11 C -0.399112 15 S 1.587655 16 O -0.817163 19 O -0.760381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030439613D+02 E-N=-6.104234983410D+02 KE=-3.436857152043D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982881 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288816 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209494 51 V 0.213650 -0.151602 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857152043D+01 Exact polarizability: 142.008 3.483 102.852 -8.207 -0.303 38.575 Approx polarizability: 106.383 5.825 95.491 -10.287 -0.279 30.855 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 --- -2.3096 -1.2690 -0.9370 0.0699 0.3011 0.7620 Low frequencies --- 46.1230 115.6793 147.1052 Diagonal vibrational polarizability: 36.8174022 35.3994120 54.1960464 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 -- 46.1229 115.6793 147.1052 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.19 -0.04 0.03 0.03 0.07 -0.06 0.17 2 6 -0.01 0.00 0.10 -0.02 0.01 0.20 0.09 -0.01 0.10 3 6 -0.02 -0.02 -0.06 -0.02 0.00 0.14 0.04 0.05 -0.08 4 6 0.00 -0.02 -0.13 -0.02 0.00 0.06 0.00 0.06 -0.09 5 6 0.03 0.01 -0.05 -0.04 0.02 -0.16 -0.04 0.02 -0.16 6 6 0.04 0.02 0.11 -0.06 0.05 -0.21 0.00 -0.04 -0.03 7 1 -0.05 0.05 -0.15 -0.23 -0.03 -0.08 0.17 0.32 -0.11 8 1 0.02 0.04 0.32 -0.04 0.04 0.06 0.11 -0.11 0.36 9 1 -0.03 0.00 0.16 -0.02 0.00 0.36 0.15 -0.02 0.19 10 6 -0.02 -0.01 -0.14 -0.06 -0.03 -0.01 0.07 0.10 -0.16 11 6 0.01 -0.09 -0.25 -0.01 0.01 0.18 0.01 0.09 0.09 12 1 0.05 0.01 -0.12 -0.05 0.03 -0.31 -0.10 0.03 -0.28 13 1 0.06 0.04 0.17 -0.08 0.07 -0.42 -0.03 -0.07 -0.05 14 1 0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 0.26 0.12 15 16 -0.09 0.01 0.04 0.04 -0.08 0.01 -0.02 -0.02 0.05 16 8 0.14 0.12 0.29 0.03 0.20 0.00 -0.09 -0.17 -0.02 17 1 -0.01 -0.02 -0.20 -0.06 -0.03 0.00 0.09 0.04 -0.39 18 1 0.05 -0.01 -0.49 -0.02 -0.05 0.36 -0.03 0.03 0.27 19 8 -0.01 -0.05 -0.15 0.13 -0.12 -0.19 -0.08 0.01 0.04 4 5 6 A A A Frequencies -- 236.6984 270.8253 296.5541 Red. masses -- 3.8987 4.8859 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4622 3.1982 19.9451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.11 0.09 0.06 -0.09 0.08 -0.02 -0.03 2 6 0.01 -0.01 0.13 0.08 0.00 0.10 0.11 0.05 -0.05 3 6 -0.02 0.04 0.14 0.08 -0.03 0.06 0.11 0.08 0.03 4 6 -0.04 0.05 0.15 0.05 -0.03 0.05 0.02 0.09 -0.02 5 6 -0.07 0.00 0.13 0.12 0.03 0.10 -0.02 0.04 -0.01 6 6 -0.08 -0.03 -0.12 0.09 0.06 -0.08 0.01 -0.02 0.05 7 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 -0.17 -0.49 0.05 8 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 0.10 -0.07 -0.06 9 1 0.07 -0.03 0.23 0.05 0.00 0.21 0.15 0.04 -0.10 10 6 0.02 0.13 -0.09 0.09 0.00 -0.07 -0.03 -0.12 0.13 11 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 -0.03 0.17 -0.01 12 1 -0.10 0.00 0.24 0.17 0.02 0.20 -0.07 0.05 -0.03 13 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 -0.01 -0.07 0.13 14 1 -0.14 -0.24 -0.12 0.04 -0.37 -0.13 -0.03 0.29 0.00 15 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 -0.15 0.06 -0.01 16 8 0.11 -0.21 0.07 -0.29 0.10 -0.12 -0.07 -0.19 0.08 17 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 -0.19 -0.02 0.46 18 1 0.05 0.04 -0.27 0.07 0.04 -0.41 -0.04 0.14 0.10 19 8 0.04 0.02 -0.07 0.04 -0.10 0.04 0.21 -0.13 -0.16 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1369 Red. masses -- 3.8774 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 2 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 3 6 0.03 0.16 0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 4 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 5 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 6 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 7 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 8 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 9 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 10 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 11 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 12 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 13 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 14 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 15 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 16 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 17 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 18 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 19 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.02 0.10 -0.15 10 11 12 A A A Frequencies -- 445.6493 468.6269 558.3030 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 2 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 3 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 4 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 5 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 6 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 7 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 8 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 9 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 10 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 11 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 12 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 13 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 14 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 15 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 16 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 17 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 18 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 19 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 13 14 15 A A A Frequencies -- 578.4808 643.4440 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 -0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 2 6 0.05 0.28 0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 3 6 0.18 -0.03 0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 4 6 0.14 -0.02 0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 5 6 -0.08 -0.25 -0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 6 6 -0.22 0.02 0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 7 1 0.15 -0.26 -0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 8 1 -0.09 -0.15 -0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 9 1 0.01 0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 10 6 0.09 -0.19 -0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 11 6 0.09 0.11 -0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 12 1 -0.11 -0.22 -0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 13 1 -0.11 0.15 0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 14 1 0.04 -0.10 -0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 15 16 0.02 0.00 0.02 0.09 0.25 -0.01 0.10 0.03 0.07 16 8 -0.01 0.01 -0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 17 1 0.09 -0.17 -0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 18 1 0.11 0.16 -0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 19 8 -0.09 0.02 -0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 16 17 18 A A A Frequencies -- 742.8814 798.4018 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0079 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 -0.27 -0.12 0.04 2 6 -0.08 -0.12 0.03 0.00 0.00 0.05 -0.06 0.15 0.03 3 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 0.07 -0.02 0.08 4 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 -0.10 0.08 -0.06 5 6 0.01 0.04 -0.01 0.00 0.01 0.05 0.05 0.27 -0.01 6 6 0.05 0.02 0.03 0.02 -0.01 0.06 0.22 -0.17 -0.06 7 1 0.13 -0.08 0.04 0.05 -0.10 0.01 0.20 -0.20 -0.05 8 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 -0.31 0.02 0.02 9 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 0.02 0.14 -0.22 10 6 0.02 0.00 -0.01 0.01 0.01 -0.02 0.14 -0.19 -0.09 11 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 -0.11 0.00 0.05 12 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 -0.12 0.25 0.28 13 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 0.23 -0.13 0.05 14 1 -0.25 0.05 -0.16 0.04 0.15 0.00 -0.09 -0.19 0.03 15 16 0.09 -0.10 0.06 0.00 0.01 0.01 0.01 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 17 1 0.02 0.02 0.08 -0.07 0.05 0.08 0.21 -0.18 -0.04 18 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 -0.07 0.05 -0.12 19 8 0.06 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.03 0.01 19 20 21 A A A Frequencies -- 862.7708 881.3000 902.3464 Red. masses -- 1.7942 2.9482 1.4703 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8160 5.0137 11.7193 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.05 -0.02 0.01 -0.03 -0.01 0.00 -0.04 2 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 0.02 0.05 -0.10 3 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 0.02 0.00 0.02 4 6 0.00 0.03 -0.08 0.01 0.10 0.04 -0.02 0.00 -0.07 5 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 0.03 -0.01 0.09 6 6 -0.03 0.02 0.02 -0.09 0.02 0.02 0.03 -0.02 0.06 7 1 0.03 0.07 0.03 0.10 0.00 -0.01 -0.09 0.18 0.00 8 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 0.04 -0.05 0.24 9 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 0.11 0.01 0.53 10 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 -0.03 -0.02 0.04 11 6 0.05 0.09 0.17 0.22 0.02 -0.06 -0.04 0.01 0.06 12 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 -0.06 0.03 -0.54 13 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 -0.01 0.03 -0.41 14 1 0.21 -0.51 0.11 0.24 0.27 -0.02 0.08 -0.19 0.05 15 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 16 8 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 17 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 0.09 -0.07 -0.13 18 1 0.07 0.29 -0.49 0.42 -0.06 0.17 -0.11 0.07 -0.13 19 8 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 0.01 -0.01 22 23 24 A A A Frequencies -- 949.1265 971.5984 984.8529 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 -0.01 -0.01 0.00 -0.01 0.01 -0.15 2 6 -0.02 -0.04 0.08 -0.05 -0.04 -0.09 0.02 0.00 0.10 3 6 0.01 0.01 0.04 0.01 0.01 0.11 -0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.11 -0.02 0.00 -0.08 -0.01 0.01 -0.08 6 6 -0.01 0.02 -0.05 0.01 0.01 0.09 0.02 -0.02 0.14 7 1 0.13 -0.33 -0.02 0.13 -0.46 -0.05 -0.03 0.14 0.02 8 1 0.03 0.02 0.46 -0.04 0.07 0.03 0.08 -0.06 0.57 9 1 -0.08 -0.01 -0.38 0.01 -0.06 0.40 -0.04 0.03 -0.40 10 6 0.05 0.06 -0.07 0.08 0.08 -0.10 -0.03 -0.02 0.03 11 6 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 -0.01 12 1 -0.03 0.02 -0.47 0.07 -0.03 0.35 0.02 -0.02 0.28 13 1 0.03 0.00 0.24 -0.05 0.05 -0.43 -0.07 0.03 -0.55 14 1 0.17 -0.11 0.05 0.01 0.00 0.00 -0.07 0.03 -0.02 15 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 17 1 -0.20 0.16 0.23 -0.24 0.21 0.33 0.07 -0.06 -0.10 18 1 -0.08 0.05 -0.08 0.01 0.01 -0.02 0.04 -0.01 0.02 19 8 -0.01 -0.02 0.02 -0.02 -0.03 0.02 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1048.1966 1067.9888 1084.6592 Red. masses -- 1.8463 6.4588 2.4135 Frc consts -- 1.1952 4.3405 1.6730 IR Inten -- 79.4086 150.8143 78.6155 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 2 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 3 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 4 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 5 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 6 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 7 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 8 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 9 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 10 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.14 11 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 12 1 0.09 0.02 0.08 0.21 0.00 -0.04 -0.11 0.05 0.07 13 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 14 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 15 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 0.09 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 17 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 18 1 -0.60 0.03 -0.04 -0.21 0.03 -0.10 -0.52 0.04 -0.06 19 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 28 29 30 A A A Frequencies -- 1104.0498 1131.3826 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1125 20.6051 8.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.01 0.01 0.02 0.00 -0.09 -0.03 0.01 2 6 0.09 0.00 -0.02 0.01 0.00 0.00 0.05 -0.08 -0.01 3 6 -0.07 -0.07 0.02 0.01 -0.02 0.02 -0.03 0.01 0.01 4 6 -0.02 0.11 0.05 -0.01 0.01 0.00 -0.02 0.03 0.01 5 6 0.08 -0.03 -0.03 0.01 -0.01 0.00 0.06 0.04 -0.01 6 6 -0.02 -0.11 -0.01 0.01 -0.03 0.00 -0.08 0.06 0.01 7 1 0.09 -0.10 -0.01 0.68 0.01 0.34 0.15 -0.03 0.07 8 1 0.12 -0.14 -0.02 -0.01 0.05 0.01 0.08 -0.41 -0.03 9 1 -0.39 0.06 0.07 -0.18 0.02 0.03 0.46 -0.13 -0.06 10 6 -0.12 -0.04 -0.12 0.03 0.01 0.09 -0.01 -0.02 0.00 11 6 -0.04 -0.03 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 12 1 -0.43 0.02 0.11 -0.13 0.00 0.02 0.40 0.00 -0.04 13 1 0.15 0.12 0.00 0.03 0.01 0.00 0.27 0.51 0.00 14 1 0.50 -0.01 0.11 -0.04 0.03 -0.01 0.12 -0.02 0.03 15 16 0.02 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 16 8 -0.05 0.00 0.05 0.02 0.00 -0.02 0.00 0.00 0.00 17 1 -0.21 0.02 -0.04 -0.48 -0.01 -0.34 -0.07 -0.02 -0.08 18 1 -0.33 -0.01 0.03 -0.01 -0.01 0.01 -0.03 -0.01 0.03 19 8 0.10 0.04 0.09 -0.04 0.01 -0.09 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1156.8453 1199.9596 1236.7808 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8609 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 3 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 4 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 5 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 6 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 8 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 9 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 10 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 11 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 12 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 13 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 14 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 15 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 18 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 19 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9274 1265.1449 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8422 18.3205 26.1502 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 2 6 -0.01 0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 3 6 0.08 -0.02 -0.02 -0.03 0.02 0.02 0.01 -0.02 -0.01 4 6 -0.06 -0.05 0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 5 6 -0.08 0.01 0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 6 6 0.04 0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 7 1 -0.27 0.11 -0.10 0.50 0.26 0.21 -0.05 0.67 -0.03 8 1 0.00 0.00 0.00 0.12 -0.20 -0.02 -0.07 0.12 0.02 9 1 -0.29 0.04 0.04 0.13 0.01 0.00 0.04 -0.02 0.00 10 6 0.01 0.01 0.02 -0.05 -0.01 -0.04 0.04 -0.06 -0.03 11 6 -0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.02 -0.01 12 1 -0.07 0.01 0.01 -0.17 0.00 0.03 -0.01 0.02 0.00 13 1 0.34 0.42 -0.01 0.05 0.03 0.00 -0.02 -0.01 0.00 14 1 0.31 0.26 0.09 0.18 0.11 0.06 -0.10 -0.13 -0.04 15 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 -0.27 0.05 -0.05 0.40 0.03 0.47 -0.44 0.17 0.48 18 1 0.45 0.04 -0.21 0.28 0.01 -0.09 -0.14 -0.01 0.10 19 8 0.00 0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8690 1294.1250 1354.1263 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4450 39.6200 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 2 6 0.02 0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 3 6 0.05 -0.16 -0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 4 6 -0.04 -0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 5 6 0.00 0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 6 6 0.00 0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 7 1 0.01 -0.14 0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 8 1 -0.05 0.08 0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 9 1 0.63 -0.05 -0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 10 6 -0.09 0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 11 6 0.09 0.06 -0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 12 1 -0.65 0.12 0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 13 1 0.01 0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 14 1 -0.05 -0.14 -0.04 0.19 0.09 0.07 0.05 0.03 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 1 -0.03 0.03 -0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 18 1 0.07 0.00 0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 19 8 0.01 0.00 0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 40 41 42 A A A Frequencies -- 1490.2009 1532.3531 1638.8140 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9785 16.4706 IR Inten -- 14.7091 38.8998 4.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 0.03 0.06 0.18 0.01 -0.16 0.45 0.05 2 6 -0.03 -0.18 -0.01 -0.21 -0.02 0.02 0.15 -0.21 -0.03 3 6 0.26 0.04 -0.03 0.16 -0.23 -0.03 0.04 0.38 0.02 4 6 -0.23 0.11 0.04 0.25 0.20 -0.03 0.13 -0.47 -0.05 5 6 -0.04 -0.18 -0.01 -0.21 0.07 0.03 -0.13 0.19 0.03 6 6 0.24 0.13 -0.02 0.01 -0.19 -0.01 -0.06 -0.33 -0.01 7 1 -0.02 0.08 0.00 -0.08 0.06 -0.03 0.04 0.00 0.02 8 1 0.13 -0.52 -0.05 0.16 -0.15 -0.03 0.06 -0.12 -0.02 9 1 0.04 -0.16 -0.01 0.46 -0.10 -0.06 -0.10 -0.09 0.00 10 6 -0.07 0.02 0.01 -0.04 0.06 0.02 0.00 -0.03 0.00 11 6 0.08 0.00 -0.01 -0.09 -0.06 0.01 -0.01 0.03 0.01 12 1 -0.04 -0.15 0.00 0.49 -0.01 -0.06 0.03 0.08 0.00 13 1 -0.23 -0.47 0.00 0.20 0.13 -0.02 0.11 0.02 -0.01 14 1 0.01 0.04 0.00 -0.08 -0.01 -0.02 0.03 -0.04 0.01 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 1 0.07 -0.01 0.04 -0.15 0.05 0.03 0.17 -0.03 -0.02 18 1 -0.12 0.01 0.00 -0.13 -0.03 0.03 0.23 -0.01 -0.04 19 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.9511 2652.9850 2655.3730 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7579 87.7163 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.07 -0.02 0.12 -0.01 -0.30 -0.28 0.01 0.68 8 1 0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 6 -0.03 0.00 0.01 -0.01 -0.02 0.03 0.03 0.04 -0.06 11 6 0.03 0.01 -0.01 0.01 -0.04 -0.07 0.00 -0.02 -0.03 12 1 -0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.02 0.03 -0.16 -0.08 0.72 -0.07 -0.03 0.31 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 1 0.12 -0.02 0.01 0.04 0.22 -0.04 -0.09 -0.52 0.10 18 1 0.00 0.00 -0.02 0.04 0.51 0.15 0.02 0.23 0.07 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2720.0091 2734.2795 2747.4326 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7786 13.9352 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 0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 7 1 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 8 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 9 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 10 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 14 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 18 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.1066 2757.7930 2766.7615 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7531 213.3227 135.8292 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 7 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 8 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 9 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 13 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 14 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 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 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 18 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066452620.915613181.08739 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09783 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643977D-46 -46.191130 -106.359007 Total V=0 0.153439D+17 16.185937 37.269497 Vib (Bot) 0.843702D-60 -60.073811 -138.325061 Vib (Bot) 1 0.448362D+01 0.651629 1.500431 Vib (Bot) 2 0.176832D+01 0.247562 0.570032 Vib (Bot) 3 0.137954D+01 0.139733 0.321747 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642527D+00 -0.192109 -0.442346 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386159D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263819D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303443 Vib (V=0) 1 0.501141D+01 0.699960 1.611718 Vib (V=0) 2 0.233765D+01 0.368780 0.849147 Vib (V=0) 3 0.196735D+01 0.293882 0.676688 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273190 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133376 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003738 0.000021393 0.000001097 2 6 0.000023929 0.000006426 -0.000000388 3 6 -0.000018613 -0.000005421 0.000004775 4 6 -0.000016861 0.000002863 0.000000401 5 6 0.000023429 -0.000008636 0.000000209 6 6 -0.000007424 -0.000020963 -0.000001955 7 1 -0.000004772 0.000001430 0.000008765 8 1 0.000002159 -0.000002490 -0.000000700 9 1 -0.000001784 0.000003265 -0.000002049 10 6 0.000005814 0.000000875 -0.000015061 11 6 0.000012753 -0.000008856 0.000002905 12 1 -0.000003207 -0.000002019 -0.000003355 13 1 0.000003523 0.000000965 0.000001841 14 1 -0.000005433 -0.000000021 -0.000000568 15 16 -0.000015850 0.000008279 0.000009733 16 8 0.000011638 0.000000083 -0.000012631 17 1 -0.000002113 0.000001329 0.000000004 18 1 -0.000002840 -0.000001468 0.000002086 19 8 -0.000008085 0.000002966 0.000004889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023929 RMS 0.000008828 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025482 RMS 0.000005104 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010546 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 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R8 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R9 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R10 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R14 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R15 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R16 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R17 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R18 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R19 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 R20 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A3 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A6 2.09339 0.00000 0.00000 -0.00005 -0.00005 2.09334 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A9 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A12 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A15 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A18 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A19 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A20 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A21 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A22 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A23 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A24 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A25 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A26 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A27 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A28 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A29 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A30 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A31 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A32 1.77641 0.00000 0.00000 0.00005 0.00005 1.77646 A33 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A34 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 D1 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D2 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D3 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D4 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D5 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D7 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D8 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D9 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D10 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D11 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D12 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D13 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D15 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D16 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D17 -1.89261 0.00000 0.00000 0.00019 0.00019 -1.89243 D18 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D19 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D20 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D21 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D22 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D23 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D24 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D25 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D26 0.03915 0.00000 0.00000 0.00014 0.00014 0.03930 D27 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D28 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D29 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D30 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D31 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D32 -0.33658 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D33 -0.00430 0.00000 0.00000 -0.00006 -0.00006 -0.00436 D34 3.13583 0.00000 0.00000 -0.00010 -0.00010 3.13574 D35 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D36 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D37 1.10396 0.00000 0.00000 -0.00027 -0.00027 1.10369 D38 -1.05413 0.00000 0.00000 -0.00028 -0.00028 -1.05441 D39 -3.07641 0.00000 0.00000 -0.00022 -0.00022 -3.07664 D40 -2.39849 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D41 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D42 -0.25972 0.00000 0.00000 -0.00001 -0.00001 -0.25973 D43 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D44 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 D45 -2.59349 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D46 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D47 1.43316 0.00000 0.00000 0.00019 0.00019 1.43336 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.754459D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.107 -DE/DX = 0.0 ! ! R14 R(10,17) 1.1088 -DE/DX = 0.0 ! ! R15 R(10,19) 1.4328 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8414 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,16) 1.465 -DE/DX = 0.0 ! ! R20 R(15,19) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0447 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0539 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9423 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7166 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1268 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9621 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7382 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.5738 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.3231 -DE/DX = 0.0 ! ! A21 A(3,10,19) 108.9169 -DE/DX = 0.0 ! ! A22 A(7,10,17) 108.9913 -DE/DX = 0.0 ! ! A23 A(7,10,19) 109.741 -DE/DX = 0.0 ! ! A24 A(17,10,19) 102.8278 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.8999 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.5125 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.4028 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.5863 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.7547 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.2465 -DE/DX = 0.0 ! ! A31 A(11,15,16) 103.24 -DE/DX = 0.0 ! ! A32 A(11,15,19) 101.7809 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.5521 -DE/DX = 0.0 ! ! A34 A(10,19,15) 119.4089 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7585 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4601 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.201 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8481 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.1187 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.3822 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -108.4388 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 15.8262 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 129.6132 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 73.813 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -161.9219 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -48.1349 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5331 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2532 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2432 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2427 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 40.571 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 162.5137 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9588 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -141.2275 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -19.2849 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6701 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.7436 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1726 -DE/DX = 0.0 ! ! D37 D(3,10,19,15) 63.2524 -DE/DX = 0.0 ! ! D38 D(7,10,19,15) -60.3971 -DE/DX = 0.0 ! ! D39 D(17,10,19,15) -176.2656 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -137.4236 -DE/DX = 0.0 ! ! D41 D(4,11,15,19) -23.8283 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -14.8811 -DE/DX = 0.0 ! ! D43 D(14,11,15,19) 98.7142 -DE/DX = 0.0 ! ! D44 D(18,11,15,16) 97.8085 -DE/DX = 0.0 ! ! D45 D(18,11,15,19) -148.5963 -DE/DX = 0.0 ! ! D46 D(11,15,19,10) -26.6906 -DE/DX = 0.0 ! ! 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00742,0.00002096,0.00000195,0.00000477,-0.00000143,-0.00000876,-0.0000 0216,0.00000249,0.00000070,0.00000178,-0.00000327,0.00000205,-0.000005 81,-0.00000087,0.00001506,-0.00001275,0.00000886,-0.00000291,0.0000032 1,0.00000202,0.00000335,-0.00000352,-0.00000096,-0.00000184,0.00000543 ,0.00000002,0.00000057,0.00001585,-0.00000828,-0.00000973,-0.00001164, -0.00000008,0.00001263,0.00000211,-0.00000133,0.,0.00000284,0.00000147 ,-0.00000209,0.00000809,-0.00000297,-0.00000489|||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 19:15:32 2018.