Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7160. 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\endo\endoxlt15redoproduct.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 3.01057 0.18067 -0.53088 C 1.969 1.10903 -0.55415 C 0.72861 0.80048 0.02495 C 0.5358 -0.45903 0.62378 C 1.58605 -1.39159 0.63655 C 2.81765 -1.07114 0.06488 H -0.32946 2.45923 0.92162 H 3.96991 0.42712 -0.982 H 2.12095 2.07753 -1.02959 C -0.35707 1.83637 0.00169 C -0.78857 -0.80154 1.20265 H 1.43644 -2.37051 1.08819 H 3.62827 -1.79837 0.07686 H -0.96168 -0.26952 2.15671 S -2.08512 -0.29026 0.00739 O -1.70069 1.3361 -0.04399 H -0.28628 2.4946 -0.89009 H -0.88987 -1.87833 1.42406 O -1.80763 -0.98032 -1.24748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.4033 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.5008 estimate D2E/DX2 ! ! R8 R(4,5) 1.4046 estimate D2E/DX2 ! ! R9 R(4,11) 1.4854 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0891 estimate D2E/DX2 ! ! R13 R(7,10) 1.1113 estimate D2E/DX2 ! ! R14 R(10,16) 1.4345 estimate D2E/DX2 ! ! R15 R(10,17) 1.1107 estimate D2E/DX2 ! ! R16 R(11,14) 1.106 estimate D2E/DX2 ! ! R17 R(11,15) 1.8361 estimate D2E/DX2 ! ! R18 R(11,18) 1.104 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(15,19) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9473 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0235 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0277 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4386 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.64 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9209 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.5569 estimate D2E/DX2 ! ! A8 A(2,3,10) 118.7697 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.6696 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6986 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.6134 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.6666 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2561 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.8771 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8655 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1002 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9523 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.9465 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.8586 estimate D2E/DX2 ! ! A20 A(3,10,16) 115.9368 estimate D2E/DX2 ! ! A21 A(3,10,17) 112.05 estimate D2E/DX2 ! ! A22 A(7,10,16) 104.1877 estimate D2E/DX2 ! ! A23 A(7,10,17) 109.3235 estimate D2E/DX2 ! ! A24 A(16,10,17) 103.9348 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.3955 estimate D2E/DX2 ! ! A26 A(4,11,15) 108.1619 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.636 estimate D2E/DX2 ! ! A28 A(14,11,15) 108.4865 estimate D2E/DX2 ! ! A29 A(14,11,18) 106.3688 estimate D2E/DX2 ! ! A30 A(15,11,18) 109.7175 estimate D2E/DX2 ! ! A31 A(11,15,16) 97.3834 estimate D2E/DX2 ! ! A32 A(11,15,19) 107.0949 estimate D2E/DX2 ! ! A33 A(16,15,19) 112.953 estimate D2E/DX2 ! ! A34 A(10,16,15) 123.6161 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.4486 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2809 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9937 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.2768 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0614 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.5684 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.6191 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.4519 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.8497 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.2768 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.4216 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0712 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.2567 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -179.2095 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4626 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -91.7521 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 149.7589 estimate D2E/DX2 ! ! D19 D(2,3,10,17) 30.6861 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 87.5341 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -30.9549 estimate D2E/DX2 ! ! D22 D(4,3,10,17) -150.0277 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.3127 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.2725 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.6226 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -0.9626 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -74.0629 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 45.0765 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 166.5096 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 107.6257 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -133.2348 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -11.8018 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.3191 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9489 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.2662 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.3636 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 3.2306 estimate D2E/DX2 ! ! D38 D(7,10,16,15) -118.8667 estimate D2E/DX2 ! ! D39 D(17,10,16,15) 126.6524 estimate D2E/DX2 ! ! D40 D(4,11,15,16) -59.2824 estimate D2E/DX2 ! ! D41 D(4,11,15,19) 57.5425 estimate D2E/DX2 ! ! D42 D(14,11,15,16) 61.6815 estimate D2E/DX2 ! ! D43 D(14,11,15,19) 178.5064 estimate D2E/DX2 ! ! D44 D(18,11,15,16) 177.4976 estimate D2E/DX2 ! ! D45 D(18,11,15,19) -65.6775 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 37.3854 estimate D2E/DX2 ! ! D47 D(19,15,16,10) -74.7488 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 3.010571 0.180666 -0.530879 2 6 0 1.968999 1.109029 -0.554152 3 6 0 0.728607 0.800482 0.024945 4 6 0 0.535804 -0.459033 0.623776 5 6 0 1.586051 -1.391585 0.636546 6 6 0 2.817646 -1.071136 0.064875 7 1 0 -0.329455 2.459229 0.921617 8 1 0 3.969911 0.427115 -0.981997 9 1 0 2.120949 2.077526 -1.029589 10 6 0 -0.357066 1.836365 0.001687 11 6 0 -0.788573 -0.801544 1.202648 12 1 0 1.436444 -2.370510 1.088186 13 1 0 3.628274 -1.798368 0.076862 14 1 0 -0.961684 -0.269518 2.156710 15 16 0 -2.085120 -0.290264 0.007387 16 8 0 -1.700686 1.336100 -0.043991 17 1 0 -0.286282 2.494602 -0.890086 18 1 0 -0.889865 -1.878331 1.424062 19 8 0 -1.807625 -0.980317 -1.247479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395447 0.000000 3 C 2.429089 1.403256 0.000000 4 C 2.804802 2.429070 1.407888 0.000000 5 C 2.421593 2.795976 2.431959 1.404576 0.000000 6 C 1.399697 2.420024 2.805108 2.427724 1.395106 7 H 4.296204 3.046937 2.162165 3.058371 4.310359 8 H 1.088383 2.156782 3.414584 3.893181 3.407365 9 H 2.153652 1.089548 2.163677 3.417665 3.885467 10 C 3.790243 2.499711 1.500760 2.540288 3.820787 11 C 4.289912 3.786930 2.501061 1.485389 2.511466 12 H 3.407014 3.884338 3.418582 2.163463 1.088419 13 H 2.160436 3.406513 3.894199 3.414133 2.156245 14 H 4.817116 4.223514 2.923424 2.151342 3.171890 15 S 5.145636 4.325416 3.017796 2.697714 3.884102 16 O 4.875247 3.711929 2.488595 2.944538 4.325048 17 H 4.043831 2.668137 2.176539 3.419293 4.575881 18 H 4.824382 4.583749 3.428268 2.165040 2.643343 19 O 5.007635 4.371379 3.350042 3.043845 3.903297 6 7 8 9 10 6 C 0.000000 7 H 4.806426 0.000000 8 H 2.160651 5.122283 0.000000 9 H 3.405482 3.155532 2.478867 0.000000 10 C 4.305386 1.111302 4.655787 2.694856 0.000000 11 C 3.791045 3.304907 5.378238 4.662322 2.930370 12 H 2.154822 5.145146 4.304744 4.973786 4.700527 13 H 1.089095 5.874041 2.488106 4.303349 5.394430 14 H 4.393370 3.061246 5.887054 5.016348 3.073179 15 S 4.964895 3.387903 6.177128 4.936878 2.740211 16 O 5.120738 2.018438 5.819087 4.015720 1.434457 17 H 4.822946 1.812563 4.732666 2.447075 1.110651 18 H 4.030458 4.402379 5.892506 5.543844 4.013227 19 O 4.808706 4.326712 5.952417 4.983129 3.405618 11 12 13 14 15 11 C 0.000000 12 H 2.724969 0.000000 13 H 4.665789 2.480774 0.000000 14 H 1.106008 3.362578 5.266010 0.000000 15 S 1.836053 4.230480 5.909490 2.425310 0.000000 16 O 2.637344 4.986218 6.183632 2.822626 1.671972 17 H 3.936548 5.527265 5.889680 4.168872 3.434640 18 H 1.103972 2.401409 4.715392 1.769240 2.440811 19 O 2.659614 4.232251 5.654386 3.579016 1.458720 16 17 18 19 16 O 0.000000 17 H 2.014582 0.000000 18 H 3.625628 4.984189 0.000000 19 O 2.612586 3.810154 2.964092 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950134 0.449640 0.443934 2 6 0 -1.859729 1.302791 0.269510 3 6 0 -0.635851 0.804761 -0.202948 4 6 0 -0.509628 -0.567251 -0.492428 5 6 0 -1.608961 -1.421595 -0.306959 6 6 0 -2.823381 -0.914174 0.155673 7 1 0 0.514057 2.154335 -1.440412 8 1 0 -3.896289 0.843163 0.810689 9 1 0 -1.960532 2.361440 0.506610 10 6 0 0.504433 1.760079 -0.401440 11 6 0 0.796263 -1.102600 -0.955495 12 1 0 -1.511150 -2.484761 -0.518541 13 1 0 -3.672292 -1.581322 0.298468 14 1 0 1.001497 -0.814929 -2.003530 15 16 0 2.114342 -0.397420 0.110563 16 8 0 1.818699 1.214625 -0.220188 17 1 0 0.466301 2.609161 0.313508 18 1 0 0.839676 -2.205188 -0.921309 19 8 0 1.795199 -0.763759 1.485993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720458 0.7881779 0.6593892 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.574945833866 0.849697215454 0.838914183231 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 -3.514379389525 2.461917425917 0.509299952968 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 -1.201585162239 1.520778166903 -0.383515610605 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 -0.963057255853 -1.071949666798 -0.930554541308 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 -3.040495008607 -2.686426137058 -0.580069040805 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 -5.335416516535 -1.727538871251 0.294179738908 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 0.971427434401 4.071102473484 -2.721984887180 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 -7.362919265979 1.593347293072 1.531979622450 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.704869243456 4.462474360302 0.957353862656 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 0.953241085904 3.326066367135 -0.758612523268 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 1.504719539094 -2.083612047083 -1.805624038779 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 -2.855660473647 -4.695518228751 -0.979900700707 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 -6.939626963001 -2.988265844582 0.564023642073 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 1.892555053629 -1.539993376405 -3.786123854888 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 3.995528088945 -0.751015080553 0.208932961477 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 3.436843008545 2.295307824778 -0.416095419970 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 0.881181297707 4.930599063523 0.592443679735 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 1.586757225589 -4.167202101997 -1.741020897898 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 3.392434086630 -1.443294958418 2.808119598478 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 344.5171755026 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) = -0.772086493939E-01 A.U. after 22 cycles NFock= 21 Conv=0.48D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56724 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03573 0.31780 -0.18349 -0.29509 0.18294 2 1PX 0.02044 0.11108 -0.03774 -0.04991 -0.04416 3 1PY -0.00580 -0.04053 0.03610 -0.03472 -0.14213 4 1PZ -0.00691 -0.04202 0.01860 0.00900 -0.01203 5 2 C 1S 0.05698 0.34202 -0.09843 -0.30886 -0.19518 6 1PX 0.02430 0.02682 0.05761 0.04202 -0.16310 7 1PY -0.02306 -0.11714 0.05821 0.02391 -0.04633 8 1PZ -0.00958 -0.03182 -0.00511 -0.00848 0.04527 9 3 C 1S 0.15491 0.37769 0.06915 -0.05801 -0.39549 10 1PX 0.04274 -0.07702 0.13682 0.08761 -0.02961 11 1PY -0.03902 -0.05921 0.06419 -0.17606 -0.08999 12 1PZ -0.00762 0.00820 -0.02403 -0.06268 0.00663 13 4 C 1S 0.19459 0.34955 -0.04125 0.38891 -0.09614 14 1PX 0.05638 -0.10114 0.08503 0.08822 -0.08683 15 1PY 0.01967 0.05662 0.05000 -0.11831 -0.14885 16 1PZ 0.00798 0.03381 -0.01974 -0.05006 0.00393 17 5 C 1S 0.07681 0.32293 -0.16514 0.21082 0.25502 18 1PX 0.03219 -0.00439 0.03384 0.14503 -0.12126 19 1PY 0.03039 0.12373 -0.04253 0.00398 0.00505 20 1PZ -0.00084 0.02150 -0.01828 -0.04451 0.03820 21 6 C 1S 0.03879 0.31538 -0.19850 -0.10296 0.37634 22 1PX 0.02194 0.09700 -0.04159 0.05713 0.03213 23 1PY 0.00956 0.07478 -0.03668 -0.10402 0.00177 24 1PZ -0.00437 -0.01678 0.00614 -0.03643 -0.00979 25 7 H 1S 0.04505 0.06659 0.13794 -0.06157 -0.12117 26 8 H 1S 0.00741 0.09044 -0.05955 -0.11856 0.07468 27 9 H 1S 0.01624 0.10327 -0.01907 -0.13358 -0.10111 28 10 C 1S 0.13840 0.17024 0.36038 -0.16162 -0.27355 29 1PX 0.03383 -0.04593 0.14918 -0.02106 0.20558 30 1PY -0.07554 -0.04641 -0.08137 -0.02183 -0.00200 31 1PZ 0.01620 0.00656 0.01616 -0.02700 0.00385 32 11 C 1S 0.23714 0.08122 0.03030 0.44594 -0.06243 33 1PX 0.02370 -0.08406 0.00719 -0.09486 0.03071 34 1PY 0.05884 0.02476 0.04057 0.01500 -0.02363 35 1PZ 0.07847 -0.00228 -0.01661 0.01393 -0.00404 36 12 H 1S 0.02611 0.09301 -0.05304 0.10820 0.10443 37 13 H 1S 0.00835 0.08981 -0.06508 -0.03932 0.15806 38 14 H 1S 0.08259 0.03725 0.02935 0.18717 -0.02673 39 15 S 1S 0.57343 -0.16797 -0.05308 0.02658 0.08319 40 1PX -0.18069 0.00706 -0.02524 -0.06851 0.01271 41 1PY 0.00905 0.03232 0.17732 -0.05010 0.14033 42 1PZ 0.17272 -0.12591 -0.18234 -0.16482 -0.05021 43 1D 0 0.04641 -0.02785 -0.04170 -0.02202 -0.01828 44 1D+1 -0.00803 0.01165 0.01764 0.02248 0.00243 45 1D-1 -0.03036 0.01488 0.01052 0.01860 -0.00604 46 1D+2 -0.01174 0.00535 -0.01145 0.00946 -0.02365 47 1D-2 0.00447 -0.00419 -0.01567 0.00949 -0.00717 48 16 O 1S 0.28673 0.04791 0.62552 -0.17039 0.43313 49 1PX -0.06856 -0.05934 -0.19119 0.05576 0.05897 50 1PY -0.12484 0.03424 -0.00037 -0.04988 -0.09656 51 1PZ 0.03412 -0.02236 -0.02809 -0.01729 0.01974 52 17 H 1S 0.04192 0.06478 0.13037 -0.08933 -0.12505 53 18 H 1S 0.08334 0.02787 -0.00766 0.19464 -0.01520 54 19 O 1S 0.47865 -0.25617 -0.33196 -0.23447 -0.09933 55 1PX 0.03300 -0.02938 -0.03627 -0.03362 -0.00042 56 1PY 0.07719 -0.02920 -0.00917 -0.03139 0.01705 57 1PZ -0.26287 0.10949 0.11417 0.04292 0.01596 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 1 1 C 1S -0.28323 0.24966 -0.17779 -0.18814 -0.20468 2 1PX -0.04486 -0.12301 -0.02666 0.12724 0.08330 3 1PY -0.14700 -0.12008 -0.20098 0.17250 -0.14030 4 1PZ -0.01337 0.01473 -0.02881 -0.00642 -0.05255 5 2 C 1S -0.30931 -0.13756 -0.13250 0.31338 0.11179 6 1PX 0.11909 -0.12389 0.21327 0.04147 0.23510 7 1PY 0.02668 0.02520 -0.00371 0.18038 0.01847 8 1PZ -0.03193 0.04042 -0.06724 0.02102 -0.07044 9 3 C 1S 0.02668 -0.18255 0.23771 -0.13986 0.16362 10 1PX 0.12862 0.17100 0.06497 -0.14600 -0.15110 11 1PY 0.00847 0.14586 0.07412 0.30332 0.05241 12 1PZ -0.04357 -0.03747 -0.00946 0.10266 0.05283 13 4 C 1S 0.07488 -0.19303 -0.16119 -0.25311 -0.12622 14 1PX -0.15117 0.19073 -0.00128 -0.08266 0.11633 15 1PY -0.03962 -0.07802 0.20601 -0.26095 0.12343 16 1PZ 0.03225 -0.07522 0.05512 -0.01390 -0.05461 17 5 C 1S 0.34551 -0.12297 -0.03928 0.32048 -0.14930 18 1PX -0.05210 -0.13262 -0.23152 -0.06171 -0.21539 19 1PY -0.00055 -0.06397 0.00272 -0.18307 -0.01257 20 1PZ 0.01351 0.02908 0.07557 -0.01228 0.05116 21 6 C 1S 0.16989 0.27188 0.26244 -0.05530 0.20894 22 1PX 0.10191 -0.13743 -0.02774 0.15718 -0.07409 23 1PY -0.15996 0.06583 -0.10308 -0.21822 -0.12488 24 1PZ -0.06100 0.05361 -0.00962 -0.08698 -0.00472 25 7 H 1S 0.13886 0.18010 -0.00249 0.04490 -0.14361 26 8 H 1S -0.13803 0.15177 -0.11404 -0.11384 -0.18172 27 9 H 1S -0.13454 -0.03367 -0.08267 0.24651 0.03862 28 10 C 1S 0.29791 0.32565 0.02519 0.07284 -0.19853 29 1PX 0.03505 0.01379 -0.24014 -0.03426 0.01501 30 1PY 0.03577 0.08800 -0.06866 0.12857 -0.10315 31 1PZ -0.00675 -0.03949 0.00161 0.02828 0.04950 32 11 C 1S -0.26097 0.32737 -0.12669 0.09283 0.24588 33 1PX -0.08939 0.08035 0.17920 0.12732 0.02550 34 1PY -0.02482 -0.04385 0.10276 -0.13029 -0.09302 35 1PZ 0.00391 -0.04209 0.05288 -0.02629 -0.19549 36 12 H 1S 0.15213 -0.02695 -0.04107 0.24963 -0.07715 37 13 H 1S 0.08225 0.16479 0.16596 -0.02446 0.17948 38 14 H 1S -0.13012 0.17204 -0.05210 0.05156 0.21435 39 15 S 1S -0.22250 0.00795 0.35015 0.15180 -0.29712 40 1PX 0.05611 -0.07148 -0.02058 0.00507 -0.00106 41 1PY -0.06077 -0.17853 0.09498 -0.02702 -0.02839 42 1PZ 0.18549 -0.07081 -0.11445 -0.05805 -0.01109 43 1D 0 0.02961 0.01206 -0.02341 -0.00319 0.00671 44 1D+1 -0.02319 0.01484 0.01149 0.00597 0.00561 45 1D-1 -0.01078 0.01948 0.00232 0.00736 0.00314 46 1D+2 0.01404 0.02817 -0.01680 -0.00665 -0.00350 47 1D-2 -0.00424 0.01284 -0.00616 0.00657 0.00744 48 16 O 1S -0.03996 -0.24067 -0.19236 -0.00990 0.20683 49 1PX -0.14976 -0.16740 0.10767 0.03656 0.05965 50 1PY 0.20094 0.15140 -0.28473 -0.01874 0.09292 51 1PZ -0.02208 -0.06620 0.04776 0.01340 -0.01930 52 17 H 1S 0.13761 0.16293 -0.01151 0.10598 -0.12044 53 18 H 1S -0.10167 0.17163 -0.11248 0.12374 0.16663 54 19 O 1S 0.29132 -0.02800 -0.32223 -0.11935 0.30767 55 1PX 0.02086 -0.01789 0.00584 0.01219 -0.03204 56 1PY 0.00053 -0.04206 0.04364 -0.00283 -0.06217 57 1PZ -0.00101 -0.01523 -0.08310 -0.04582 0.17357 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56724 1 1 C 1S -0.07062 0.06367 -0.04031 0.15706 -0.04717 2 1PX 0.28186 -0.00382 -0.09868 -0.02983 0.26675 3 1PY -0.09113 -0.20508 -0.17958 0.03639 0.00375 4 1PZ -0.09966 -0.06064 0.04065 0.05135 -0.05667 5 2 C 1S 0.00090 -0.12163 0.00707 -0.13434 0.03479 6 1PX 0.01971 0.12984 0.21957 0.02460 -0.20399 7 1PY -0.24668 -0.14400 0.06626 -0.25654 0.05531 8 1PZ -0.04393 -0.11212 0.03014 0.01154 0.12434 9 3 C 1S -0.06494 -0.00213 0.01754 0.16384 -0.19065 10 1PX -0.20311 -0.11452 -0.07735 0.15201 0.15282 11 1PY -0.14763 0.17593 0.05875 0.09812 -0.03093 12 1PZ 0.05722 -0.03257 0.22021 0.10863 0.04628 13 4 C 1S -0.07893 -0.03205 0.09504 -0.20782 0.04332 14 1PX -0.16264 -0.18183 0.04102 -0.06431 0.13270 15 1PY 0.08479 -0.15883 -0.16585 0.03850 -0.02860 16 1PZ 0.10263 -0.07645 0.10406 0.10114 -0.04451 17 5 C 1S -0.05146 -0.00923 -0.09741 0.13781 -0.03218 18 1PX -0.07155 0.15455 0.18523 -0.02240 -0.17050 19 1PY 0.23884 0.15509 0.04442 -0.19492 0.21819 20 1PZ 0.07877 -0.06580 0.01956 0.01272 0.09288 21 6 C 1S -0.01634 -0.04396 0.06559 -0.14797 0.07909 22 1PX 0.22498 0.03893 -0.20314 0.18027 0.23962 23 1PY 0.13195 0.28150 0.05878 0.11931 0.02099 24 1PZ -0.03986 0.01492 0.11121 -0.00573 -0.06156 25 7 H 1S 0.03705 0.15880 -0.25518 -0.25899 -0.12191 26 8 H 1S -0.23487 -0.02918 0.00272 0.12027 -0.19925 27 9 H 1S -0.16148 -0.17346 0.04326 -0.24557 0.09341 28 10 C 1S -0.00887 0.10827 -0.03832 0.00487 0.06933 29 1PX 0.26723 -0.22737 0.03950 -0.07679 -0.02049 30 1PY 0.09817 0.26262 0.11282 -0.28912 0.10195 31 1PZ -0.03252 -0.06335 0.41932 0.29164 0.28528 32 11 C 1S 0.02795 0.04666 0.00636 0.02161 0.05164 33 1PX 0.25741 -0.01492 -0.13105 0.19418 -0.12620 34 1PY -0.07228 -0.18341 -0.18472 -0.16202 0.24044 35 1PZ 0.03625 -0.22010 0.22636 -0.06392 -0.09489 36 12 H 1S -0.18727 -0.08267 -0.06589 0.20309 -0.19393 37 13 H 1S -0.17747 -0.15630 0.12504 -0.22501 -0.10411 38 14 H 1S 0.01101 0.12658 -0.18941 0.04478 0.10852 39 15 S 1S 0.14037 0.01166 0.02149 -0.07908 -0.06595 40 1PX -0.03523 0.17940 -0.01261 -0.08751 -0.08657 41 1PY -0.26569 0.19161 -0.06895 0.01353 0.22386 42 1PZ -0.05231 0.02039 0.13564 -0.03925 0.02120 43 1D 0 0.02365 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0.00000 0.00000 0.80712 39 15 S 1S 0.00000 0.00000 0.00000 1.83438 40 1PX 0.00000 0.00000 0.00000 0.00000 1.07473 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 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 41 42 43 44 45 41 1PY 0.73856 42 1PZ 0.00000 0.76695 43 1D 0 0.00000 0.00000 0.09151 44 1D+1 0.00000 0.00000 0.00000 0.09337 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10801 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 0.05199 47 1D-2 0.00000 0.01775 48 16 O 1S 0.00000 0.00000 1.86245 49 1PX 0.00000 0.00000 0.00000 1.38014 50 1PY 0.00000 0.00000 0.00000 0.00000 1.46548 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 1.87779 52 17 H 1S 0.00000 0.85355 53 18 H 1S 0.00000 0.00000 0.81078 54 19 O 1S 0.00000 0.00000 0.00000 1.88394 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77186 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 1.65137 57 1PZ 0.00000 1.36798 Gross orbital populations: 1 1 1 C 1S 1.10479 2 1PX 1.04668 3 1PY 0.99013 4 1PZ 1.02286 5 2 C 1S 1.10515 6 1PX 0.97072 7 1PY 1.06044 8 1PZ 0.98887 9 3 C 1S 1.10108 10 1PX 0.98443 11 1PY 0.98574 12 1PZ 1.04008 13 4 C 1S 1.07875 14 1PX 0.92136 15 1PY 0.94390 16 1PZ 0.95549 17 5 C 1S 1.10822 18 1PX 0.98561 19 1PY 1.06835 20 1PZ 1.03207 21 6 C 1S 1.10528 22 1PX 1.02437 23 1PY 1.00492 24 1PZ 0.97659 25 7 H 1S 0.86077 26 8 H 1S 0.85009 27 9 H 1S 0.85289 28 10 C 1S 1.09685 29 1PX 0.80120 30 1PY 0.99358 31 1PZ 1.11934 32 11 C 1S 1.13317 33 1PX 1.11515 34 1PY 1.18802 35 1PZ 1.17273 36 12 H 1S 0.84620 37 13 H 1S 0.85443 38 14 H 1S 0.80712 39 15 S 1S 1.83438 40 1PX 1.07473 41 1PY 0.73856 42 1PZ 0.76695 43 1D 0 0.09151 44 1D+1 0.09337 45 1D-1 0.10801 46 1D+2 0.05199 47 1D-2 0.01775 48 16 O 1S 1.86245 49 1PX 1.38014 50 1PY 1.46548 51 1PZ 1.87779 52 17 H 1S 0.85355 53 18 H 1S 0.81078 54 19 O 1S 1.88394 55 1PX 1.77186 56 1PY 1.65137 57 1PZ 1.36798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164451 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125188 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111333 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899501 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194253 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111146 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 0.860766 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850090 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.010965 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.609072 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846204 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 0.854431 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807121 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777254 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585865 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853549 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810779 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 6.675148 Mulliken charges: 1 1 C -0.164451 2 C -0.125188 3 C -0.111333 4 C 0.100499 5 C -0.194253 6 C -0.111146 7 H 0.139234 8 H 0.149910 9 H 0.147115 10 C -0.010965 11 C -0.609072 12 H 0.153796 13 H 0.145569 14 H 0.192879 15 S 1.222746 16 O -0.585865 17 H 0.146451 18 H 0.189221 19 O -0.675148 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014541 2 C 0.021927 3 C -0.111333 4 C 0.100499 5 C -0.040456 6 C 0.034424 10 C 0.274720 11 C -0.226972 15 S 1.222746 16 O -0.585865 19 O -0.675148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6182 Y= 0.1603 Z= -3.7747 Tot= 3.8283 N-N= 3.445171755026D+02 E-N=-6.173563511706D+02 KE=-3.445380435895D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160609 -0.946826 2 O -1.103385 -1.079028 3 O -1.066611 -0.930382 4 O -0.999370 -0.990448 5 O -0.981917 -0.939558 6 O -0.920225 -0.884580 7 O -0.864864 -0.843800 8 O -0.808201 -0.729557 9 O -0.784474 -0.773742 10 O -0.704612 -0.677341 11 O -0.649153 -0.585669 12 O -0.614001 -0.546836 13 O -0.605537 -0.563887 14 O -0.579896 -0.574329 15 O -0.567240 -0.527856 16 O -0.547352 -0.484166 17 O -0.528227 -0.507407 18 O -0.526358 -0.456184 19 O -0.514898 -0.487308 20 O -0.490341 -0.426836 21 O -0.477017 -0.449571 22 O -0.468103 -0.387542 23 O -0.447663 -0.433637 24 O -0.439972 -0.360079 25 O -0.406692 -0.299238 26 O -0.398219 -0.294306 27 O -0.359301 -0.384732 28 O -0.351574 -0.381442 29 O -0.323495 -0.280616 30 V 0.000629 -0.244951 31 V 0.004607 -0.274504 32 V 0.011890 -0.160603 33 V 0.030058 -0.154396 34 V 0.053171 -0.121431 35 V 0.090117 -0.236920 36 V 0.115166 -0.137759 37 V 0.123885 -0.211236 38 V 0.138619 -0.195341 39 V 0.160813 -0.229686 40 V 0.169830 -0.217476 41 V 0.174435 -0.173057 42 V 0.178791 -0.214515 43 V 0.181033 -0.221548 44 V 0.188141 -0.220749 45 V 0.193079 -0.243345 46 V 0.200373 -0.248418 47 V 0.202285 -0.261654 48 V 0.209570 -0.247696 49 V 0.211051 -0.232300 50 V 0.216526 -0.130274 51 V 0.220709 -0.229564 52 V 0.222612 -0.147368 53 V 0.223793 -0.208089 54 V 0.227153 -0.189568 55 V 0.237559 -0.121035 56 V 0.241779 -0.103812 57 V 0.274404 -0.031708 Total kinetic energy from orbitals=-3.445380435895D+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 0.000034254 0.000034788 0.000063907 2 6 0.000027986 -0.000038743 -0.000017913 3 6 -0.000026429 -0.000000408 -0.000070669 4 6 0.000020670 -0.000043678 -0.000045345 5 6 0.000042164 0.000027102 0.000033227 6 6 0.000059005 0.000034147 0.000099406 7 1 -0.000021085 -0.000099296 -0.000211249 8 1 -0.000001177 0.000004932 0.000011148 9 1 0.000001796 -0.000005855 -0.000002722 10 6 -0.000134238 0.000024887 -0.000185143 11 6 0.000014621 -0.000083603 -0.000066057 12 1 0.000003371 0.000005297 0.000004491 13 1 -0.000002546 0.000014002 0.000014319 14 1 0.000004898 -0.000022376 -0.000015965 15 16 -0.000074481 -0.000019930 0.000052474 16 8 0.000216645 0.000117989 0.000249620 17 1 -0.000058457 -0.000153924 0.000127357 18 1 0.000001972 0.000006212 -0.000017995 19 8 -0.000108968 0.000198458 -0.000022893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249620 RMS 0.000082239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263326 RMS 0.000093770 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 --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05772 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12344 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21045 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32463 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92149 RFO step: Lambda=-2.13971180D-05 EMin= 1.07679610D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00690011 RMS(Int)= 0.00002382 Iteration 2 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R4 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R5 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R6 2.66052 -0.00002 0.00000 0.00022 0.00021 2.66074 R7 2.83603 0.00001 0.00000 0.00006 0.00006 2.83608 R8 2.65426 0.00003 0.00000 0.00012 0.00012 2.65438 R9 2.80698 0.00007 0.00000 0.00039 0.00040 2.80737 R10 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R11 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R12 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R13 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R14 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R15 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R16 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R17 3.46964 0.00010 0.00000 0.00051 0.00051 3.47014 R18 2.08620 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75658 -0.00009 0.00000 -0.00010 -0.00010 2.75648 A1 2.09348 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A2 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A3 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A4 2.10205 0.00001 0.00000 0.00028 0.00028 2.10233 A5 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A6 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A7 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08650 A8 2.07292 0.00007 0.00000 -0.00061 -0.00061 2.07232 A9 2.12354 -0.00007 0.00000 0.00072 0.00071 2.12424 A10 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A11 2.08765 -0.00007 0.00000 0.00101 0.00100 2.08864 A12 2.10603 0.00008 0.00000 -0.00063 -0.00063 2.10540 A13 2.09887 0.00001 0.00000 0.00031 0.00031 2.09917 A14 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A15 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A16 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A17 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A18 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A19 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A20 2.02348 0.00023 0.00000 0.00176 0.00175 2.02523 A21 1.95564 0.00004 0.00000 0.00049 0.00049 1.95613 A22 1.81842 -0.00017 0.00000 -0.00132 -0.00132 1.81710 A23 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A24 1.81400 -0.00003 0.00000 0.00007 0.00007 1.81407 A25 1.94422 -0.00007 0.00000 -0.00113 -0.00113 1.94309 A26 1.88778 0.00022 0.00000 0.00292 0.00291 1.89069 A27 1.96587 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A28 1.89345 -0.00018 0.00000 -0.00164 -0.00164 1.89181 A29 1.85649 0.00003 0.00000 -0.00052 -0.00052 1.85597 A30 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A31 1.69966 -0.00009 0.00000 0.00057 0.00056 1.70022 A32 1.86916 0.00026 0.00000 0.00175 0.00175 1.87091 A33 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 A34 2.15751 0.00002 0.00000 0.00046 0.00045 2.15795 D1 0.00783 0.00005 0.00000 0.00190 0.00190 0.00973 D2 -3.12904 -0.00002 0.00000 -0.00173 -0.00173 -3.13077 D3 -3.14148 0.00006 0.00000 0.00241 0.00241 -3.13907 D4 0.00483 -0.00002 0.00000 -0.00122 -0.00122 0.00361 D5 -0.00107 0.00002 0.00000 0.00084 0.00084 -0.00023 D6 3.13406 0.00000 0.00000 0.00045 0.00045 3.13451 D7 -3.13494 0.00002 0.00000 0.00033 0.00033 -3.13461 D8 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D9 -0.00789 -0.00008 0.00000 -0.00299 -0.00299 -0.01088 D10 3.12152 -0.00013 0.00000 -0.00774 -0.00774 3.11378 D11 3.12897 0.00000 0.00000 0.00065 0.00065 3.12962 D12 -0.02481 -0.00005 0.00000 -0.00409 -0.00409 -0.02890 D13 0.00124 0.00003 0.00000 0.00135 0.00135 0.00260 D14 -3.11117 -0.00001 0.00000 -0.00342 -0.00342 -3.11458 D15 -3.12780 0.00008 0.00000 0.00625 0.00625 -3.12154 D16 0.04298 0.00004 0.00000 0.00148 0.00148 0.04446 D17 -1.60138 0.00009 0.00000 0.01045 0.01045 -1.59092 D18 2.61379 0.00022 0.00000 0.01165 0.01165 2.62544 D19 0.53557 0.00006 0.00000 0.00989 0.00989 0.54546 D20 1.52776 0.00003 0.00000 0.00559 0.00559 1.53335 D21 -0.54027 0.00017 0.00000 0.00679 0.00679 -0.53347 D22 -2.61848 0.00001 0.00000 0.00503 0.00503 -2.61345 D23 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D24 -3.12890 -0.00002 0.00000 -0.00180 -0.00180 -3.13069 D25 3.11755 0.00008 0.00000 0.00621 0.00621 3.12376 D26 -0.01680 0.00002 0.00000 0.00305 0.00305 -0.01375 D27 -1.29264 -0.00007 0.00000 -0.00602 -0.00602 -1.29866 D28 0.78673 -0.00020 0.00000 -0.00687 -0.00687 0.77987 D29 2.90614 -0.00002 0.00000 -0.00449 -0.00449 2.90165 D30 1.87842 -0.00011 0.00000 -0.01085 -0.01085 1.86758 D31 -2.32539 -0.00024 0.00000 -0.01169 -0.01169 -2.33708 D32 -0.20598 -0.00006 0.00000 -0.00931 -0.00931 -0.21529 D33 -0.00557 -0.00007 0.00000 -0.00247 -0.00247 -0.00804 D34 -3.14070 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D35 3.12879 0.00000 0.00000 0.00069 0.00069 3.12947 D36 -0.00635 0.00002 0.00000 0.00107 0.00107 -0.00527 D37 0.05639 -0.00021 0.00000 -0.00860 -0.00860 0.04779 D38 -2.07462 -0.00010 0.00000 -0.00754 -0.00754 -2.08215 D39 2.21050 -0.00004 0.00000 -0.00684 -0.00684 2.20366 D40 -1.03467 0.00014 0.00000 0.00479 0.00480 -1.02988 D41 1.00431 0.00001 0.00000 0.00426 0.00426 1.00857 D42 1.07655 0.00007 0.00000 0.00419 0.00419 1.08073 D43 3.11552 -0.00006 0.00000 0.00366 0.00365 3.11918 D44 3.09792 0.00003 0.00000 0.00284 0.00284 3.10076 D45 -1.14629 -0.00011 0.00000 0.00231 0.00231 -1.14398 D46 0.65250 0.00001 0.00000 0.00281 0.00280 0.65530 D47 -1.30461 -0.00019 0.00000 0.00090 0.00090 -1.30371 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036086 0.001800 NO RMS Displacement 0.006899 0.001200 NO Predicted change in Energy=-1.073139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012959 0.181977 -0.527974 2 6 0 1.969089 1.107545 -0.556932 3 6 0 0.727748 0.797935 0.019713 4 6 0 0.535257 -0.461621 0.618826 5 6 0 1.587406 -1.392058 0.635522 6 6 0 2.820813 -1.069230 0.069143 7 1 0 -0.321700 2.461262 0.915814 8 1 0 3.973588 0.430315 -0.975281 9 1 0 2.121059 2.076207 -1.032014 10 6 0 -0.356486 1.835413 -0.001388 11 6 0 -0.788290 -0.805213 1.199488 12 1 0 1.438728 -2.370358 1.088807 13 1 0 3.633308 -1.794253 0.086017 14 1 0 -0.956762 -0.277747 2.156859 15 16 0 -2.091257 -0.285452 0.014499 16 8 0 -1.701650 1.339534 -0.035516 17 1 0 -0.290091 2.490324 -0.895545 18 1 0 -0.890099 -1.882828 1.416519 19 8 0 -1.826721 -0.971243 -1.245429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395414 0.000000 3 C 2.429311 1.403319 0.000000 4 C 2.805062 2.429107 1.408002 0.000000 5 C 2.421469 2.795647 2.431933 1.404638 0.000000 6 C 1.399638 2.419867 2.805293 2.427984 1.395097 7 H 4.289477 3.041257 2.161249 3.060364 4.309446 8 H 1.088376 2.156774 3.414767 3.893436 3.407285 9 H 2.153520 1.089543 2.163660 3.417691 3.885141 10 C 3.790027 2.499343 1.500790 2.540913 3.821118 11 C 4.290474 3.787716 2.502064 1.485598 2.511250 12 H 3.406846 3.884012 3.418558 2.163428 1.088414 13 H 2.160394 3.406383 3.894369 3.414339 2.156254 14 H 4.814391 4.224251 2.926100 2.150693 3.166852 15 S 5.154202 4.330518 3.020024 2.700894 3.891376 16 O 4.879549 3.714837 2.489650 2.945518 4.327791 17 H 4.046445 2.670323 2.176666 3.418844 4.576248 18 H 4.824763 4.583862 3.428554 2.165129 2.643641 19 O 5.026645 4.382186 3.354979 3.051901 3.920628 6 7 8 9 10 6 C 0.000000 7 H 4.801731 0.000000 8 H 2.160635 5.113755 0.000000 9 H 3.405286 3.147916 2.478718 0.000000 10 C 4.305480 1.110926 4.655353 2.694142 0.000000 11 C 3.791175 3.311803 5.378813 4.663314 2.932826 12 H 2.154718 5.145250 4.304619 4.973469 4.701046 13 H 1.089078 5.868566 2.488141 4.303179 5.394494 14 H 4.388061 3.073380 5.883877 5.018266 3.079579 15 S 4.974508 3.389416 6.186625 4.941278 2.740028 16 O 5.125014 2.016821 5.823930 4.018558 1.434060 17 H 4.824808 1.811868 4.735921 2.450258 1.110330 18 H 4.030909 4.409637 5.892944 5.544036 4.015037 19 O 4.830867 4.326448 5.973351 4.991740 3.403902 11 12 13 14 15 11 C 0.000000 12 H 2.724250 0.000000 13 H 4.665677 2.480658 0.000000 14 H 1.105967 3.355314 5.258985 0.000000 15 S 1.836321 4.238133 5.920493 2.424221 0.000000 16 O 2.638068 4.988925 6.188470 2.824351 1.671788 17 H 3.936741 5.527450 5.891869 4.174187 3.431809 18 H 1.103956 2.401774 4.715855 1.768851 2.441322 19 O 2.661489 4.250805 5.679965 3.579572 1.458666 16 17 18 19 16 O 0.000000 17 H 2.014068 0.000000 18 H 3.626380 4.982981 0.000000 19 O 2.611364 3.803432 2.965504 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.954745 0.451315 0.440725 2 6 0 -1.861985 1.302254 0.270553 3 6 0 -0.637275 0.802237 -0.197820 4 6 0 -0.511653 -0.570615 -0.484117 5 6 0 -1.612990 -1.422989 -0.301023 6 6 0 -2.829018 -0.912947 0.154421 7 1 0 0.504800 2.153463 -1.439130 8 1 0 -3.902031 0.846995 0.802181 9 1 0 -1.962578 2.361595 0.504604 10 6 0 0.501930 1.757900 -0.401018 11 6 0 0.793300 -1.108861 -0.947143 12 1 0 -1.516292 -2.486433 -0.511689 13 1 0 -3.679838 -1.578428 0.293457 14 1 0 0.993897 -0.828819 -1.998096 15 16 0 2.118297 -0.395831 0.105495 16 8 0 1.817860 1.214066 -0.230424 17 1 0 0.468085 2.605874 0.314962 18 1 0 0.836894 -2.211178 -0.905728 19 8 0 1.812005 -0.754008 1.485930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766869 0.7856777 0.6574161 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4174367316 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001480 -0.000731 -0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772249006632E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006561 0.000004473 -0.000017803 2 6 0.000023401 0.000087620 0.000164577 3 6 -0.000050869 -0.000150577 0.000101709 4 6 -0.000059843 0.000052677 -0.000008910 5 6 0.000027419 0.000083189 0.000169937 6 6 -0.000002445 -0.000041536 -0.000033043 7 1 0.000040225 0.000079729 0.000000462 8 1 -0.000002666 0.000002611 -0.000004019 9 1 -0.000028044 -0.000022180 -0.000076755 10 6 -0.000099472 -0.000059395 -0.000288388 11 6 0.000012118 0.000057503 -0.000310911 12 1 -0.000019970 -0.000028027 -0.000050356 13 1 0.000001962 0.000008250 0.000021160 14 1 0.000006899 0.000012663 0.000061885 15 16 0.000024657 -0.000133962 0.000083057 16 8 0.000088700 0.000007533 0.000296425 17 1 0.000031689 -0.000086862 -0.000048202 18 1 -0.000010530 -0.000004274 -0.000103699 19 8 0.000010207 0.000130565 0.000042872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310911 RMS 0.000093589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178475 RMS 0.000057136 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= -1.63D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1270D-01 Trust test= 1.51D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10252 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21103 0.21694 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24777 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34522 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37595 0.39523 0.40649 Eigenvalues --- 0.41478 0.44350 0.45288 0.45804 0.46259 Eigenvalues --- 0.92109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44747684D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08243 -1.08243 Iteration 1 RMS(Cart)= 0.01384227 RMS(Int)= 0.00010897 Iteration 2 RMS(Cart)= 0.00012943 RMS(Int)= 0.00002392 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R4 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65197 R5 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R6 2.66074 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R8 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65446 R9 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R10 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R11 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R12 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R13 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R14 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70869 R15 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R16 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09027 R17 3.47014 -0.00018 0.00055 -0.00172 -0.00116 3.46899 R18 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75616 A1 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A2 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A3 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A4 2.10233 -0.00001 0.00031 0.00028 0.00057 2.10290 A5 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A6 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A7 2.08650 0.00002 -0.00018 -0.00009 -0.00026 2.08624 A8 2.07232 -0.00005 -0.00065 -0.00175 -0.00235 2.06996 A9 2.12424 0.00003 0.00076 0.00185 0.00253 2.12677 A10 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A11 2.08864 -0.00002 0.00108 0.00168 0.00268 2.09133 A12 2.10540 -0.00001 -0.00068 -0.00153 -0.00217 2.10323 A13 2.09917 -0.00001 0.00033 0.00034 0.00066 2.09983 A14 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09178 A15 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A16 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A17 2.09360 0.00001 0.00004 0.00015 0.00019 2.09380 A18 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A19 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A20 2.02523 0.00004 0.00190 0.00148 0.00328 2.02851 A21 1.95613 -0.00003 0.00053 -0.00083 -0.00028 1.95585 A22 1.81710 -0.00004 -0.00143 -0.00016 -0.00156 1.81554 A23 1.90786 0.00002 -0.00021 -0.00001 -0.00023 1.90763 A24 1.81407 0.00006 0.00007 0.00063 0.00074 1.81481 A25 1.94309 -0.00004 -0.00122 -0.00052 -0.00174 1.94136 A26 1.89069 0.00015 0.00315 0.00352 0.00662 1.89731 A27 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96442 A28 1.89181 -0.00007 -0.00177 -0.00066 -0.00243 1.88938 A29 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 A30 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A31 1.70022 -0.00002 0.00061 0.00036 0.00090 1.70112 A32 1.87091 0.00005 0.00190 0.00050 0.00240 1.87332 A33 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96695 A34 2.15795 -0.00002 0.00048 0.00031 0.00069 2.15864 D1 0.00973 0.00000 0.00206 -0.00105 0.00102 0.01075 D2 -3.13077 0.00004 -0.00187 0.00343 0.00156 -3.12921 D3 -3.13907 -0.00001 0.00261 -0.00157 0.00104 -3.13803 D4 0.00361 0.00003 -0.00132 0.00291 0.00159 0.00519 D5 -0.00023 0.00001 0.00091 0.00055 0.00145 0.00122 D6 3.13451 0.00000 0.00049 0.00051 0.00100 3.13551 D7 -3.13461 0.00002 0.00036 0.00107 0.00143 -3.13318 D8 0.00013 0.00001 -0.00006 0.00103 0.00097 0.00110 D9 -0.01088 -0.00001 -0.00324 0.00000 -0.00324 -0.01412 D10 3.11378 0.00000 -0.00837 0.00041 -0.00795 3.10583 D11 3.12962 -0.00005 0.00071 -0.00449 -0.00379 3.12583 D12 -0.02890 -0.00004 -0.00443 -0.00408 -0.00850 -0.03740 D13 0.00260 0.00002 0.00147 0.00154 0.00300 0.00560 D14 -3.11458 0.00004 -0.00370 0.00150 -0.00221 -3.11679 D15 -3.12154 0.00001 0.00677 0.00115 0.00792 -3.11362 D16 0.04446 0.00003 0.00160 0.00111 0.00271 0.04717 D17 -1.59092 0.00007 0.01131 0.01307 0.02437 -1.56655 D18 2.62544 0.00013 0.01261 0.01302 0.02565 2.65108 D19 0.54546 0.00003 0.01071 0.01173 0.02245 0.56791 D20 1.53335 0.00008 0.00606 0.01347 0.01952 1.55287 D21 -0.53347 0.00014 0.00735 0.01342 0.02079 -0.51268 D22 -2.61345 0.00005 0.00545 0.01213 0.01760 -2.59585 D23 0.00682 -0.00001 0.00147 -0.00205 -0.00057 0.00625 D24 -3.13069 0.00003 -0.00194 0.00216 0.00022 -3.13047 D25 3.12376 -0.00004 0.00672 -0.00196 0.00475 3.12851 D26 -0.01375 0.00000 0.00330 0.00225 0.00554 -0.00821 D27 -1.29866 -0.00008 -0.00652 -0.01011 -0.01663 -1.31529 D28 0.77987 -0.00010 -0.00743 -0.00901 -0.01647 0.76340 D29 2.90165 -0.00007 -0.00486 -0.00918 -0.01405 2.88760 D30 1.86758 -0.00005 -0.01174 -0.01018 -0.02191 1.84567 D31 -2.33708 -0.00008 -0.01266 -0.00908 -0.02176 -2.35884 D32 -0.21529 -0.00005 -0.01008 -0.00925 -0.01933 -0.23463 D33 -0.00804 0.00000 -0.00267 0.00101 -0.00167 -0.00971 D34 3.14040 0.00001 -0.00225 0.00104 -0.00121 3.13919 D35 3.12947 -0.00004 0.00074 -0.00320 -0.00246 3.12701 D36 -0.00527 -0.00003 0.00116 -0.00317 -0.00201 -0.00728 D37 0.04779 -0.00015 -0.00931 -0.01793 -0.02725 0.02054 D38 -2.08215 -0.00008 -0.00816 -0.01743 -0.02558 -2.10773 D39 2.20366 -0.00012 -0.00740 -0.01759 -0.02500 2.17866 D40 -1.02988 0.00007 0.00519 0.00488 0.01010 -1.01977 D41 1.00857 -0.00004 0.00462 0.00301 0.00764 1.01621 D42 1.08073 0.00007 0.00453 0.00593 0.01046 1.09120 D43 3.11918 -0.00005 0.00396 0.00406 0.00800 3.12718 D44 3.10076 0.00006 0.00308 0.00503 0.00812 3.10888 D45 -1.14398 -0.00006 0.00250 0.00316 0.00566 -1.13832 D46 0.65530 0.00000 0.00303 0.00872 0.01172 0.66702 D47 -1.30371 -0.00001 0.00098 0.00860 0.00957 -1.29414 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058137 0.001800 NO RMS Displacement 0.013837 0.001200 NO Predicted change in Energy=-1.620980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.016486 0.184511 -0.522257 2 6 0 1.969345 1.106054 -0.558571 3 6 0 0.726553 0.794525 0.014006 4 6 0 0.534702 -0.464989 0.613309 5 6 0 1.590254 -1.391473 0.637139 6 6 0 2.825864 -1.065634 0.077395 7 1 0 -0.304925 2.472436 0.899864 8 1 0 3.978284 0.435176 -0.965720 9 1 0 2.119729 2.073383 -1.036922 10 6 0 -0.355398 1.834328 -0.007874 11 6 0 -0.787736 -0.813458 1.193252 12 1 0 1.442164 -2.369897 1.090391 13 1 0 3.640931 -1.787531 0.101080 14 1 0 -0.949631 -0.299214 2.159096 15 16 0 -2.101282 -0.276547 0.028713 16 8 0 -1.703051 1.346113 -0.014731 17 1 0 -0.298228 2.476554 -0.911400 18 1 0 -0.889675 -1.893747 1.396131 19 8 0 -1.857486 -0.950082 -1.241772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395372 0.000000 3 C 2.429709 1.403363 0.000000 4 C 2.805461 2.428926 1.407958 0.000000 5 C 2.421170 2.794830 2.431638 1.404682 0.000000 6 C 1.399565 2.419567 2.805586 2.428457 1.395068 7 H 4.276541 3.027596 2.159648 3.068477 4.311673 8 H 1.088369 2.156776 3.415076 3.893827 3.407123 9 H 2.153344 1.089568 2.163531 3.417441 3.884334 10 C 3.788942 2.497615 1.500763 2.542637 3.821963 11 C 4.290806 3.788787 2.503858 1.485466 2.509622 12 H 3.406483 3.883199 3.418226 2.163278 1.088431 13 H 2.160424 3.406197 3.894636 3.414697 2.156269 14 H 4.811832 4.228583 2.933815 2.149461 3.156011 15 S 5.167948 4.338951 3.023915 2.706598 3.903932 16 O 4.886812 3.720199 2.491596 2.946534 4.331879 17 H 4.048730 2.672947 2.176183 3.416311 4.574492 18 H 4.822599 4.581885 3.427721 2.164027 2.641666 19 O 5.055749 4.397624 3.361233 3.065813 3.951208 6 7 8 9 10 6 C 0.000000 7 H 4.795439 0.000000 8 H 2.160692 5.096735 0.000000 9 H 3.404960 3.128790 2.478511 0.000000 10 C 4.305517 1.110728 4.653589 2.691159 0.000000 11 C 3.790361 3.334109 5.379145 4.664856 2.939454 12 H 2.154504 5.151390 4.304408 4.972654 4.702438 13 H 1.089051 5.861327 2.488432 4.302994 5.394477 14 H 4.378954 3.111809 5.881169 5.026402 3.098527 15 S 4.990170 3.397456 6.201336 4.947189 2.739570 16 O 5.131869 2.014906 5.831959 4.023362 1.433377 17 H 4.825428 1.811281 4.739064 2.454550 1.109992 18 H 4.028656 4.433032 5.890607 5.542056 4.019356 19 O 4.866962 4.325584 6.004278 5.000153 3.395837 11 12 13 14 15 11 C 0.000000 12 H 2.721312 0.000000 13 H 4.664199 2.480416 0.000000 14 H 1.106124 3.339243 5.246311 0.000000 15 S 1.835709 4.250328 5.938125 2.421847 0.000000 16 O 2.638327 4.992235 6.196070 2.828474 1.671377 17 H 3.936160 5.524873 5.892751 4.190126 3.422628 18 H 1.103891 2.399515 4.713262 1.768685 2.439909 19 O 2.663151 4.282821 5.721640 3.579627 1.458499 16 17 18 19 16 O 0.000000 17 H 2.013812 0.000000 18 H 3.626128 4.977353 0.000000 19 O 2.608062 3.779188 2.964068 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961762 0.455151 0.435150 2 6 0 -1.865247 1.302063 0.269444 3 6 0 -0.639367 0.797806 -0.191391 4 6 0 -0.515301 -0.576521 -0.470992 5 6 0 -1.620539 -1.424808 -0.292131 6 6 0 -2.838402 -0.910109 0.152963 7 1 0 0.487195 2.159486 -1.432667 8 1 0 -3.909942 0.854761 0.789852 9 1 0 -1.963638 2.362036 0.501686 10 6 0 0.498526 1.754126 -0.398610 11 6 0 0.788082 -1.122573 -0.928843 12 1 0 -1.525155 -2.489443 -0.497400 13 1 0 -3.692175 -1.572686 0.287484 14 1 0 0.982149 -0.862416 -1.986277 15 16 0 2.124706 -0.394132 0.097137 16 8 0 1.816969 1.210941 -0.252918 17 1 0 0.473452 2.595122 0.325392 18 1 0 0.830727 -2.223936 -0.867537 19 8 0 1.838799 -0.731892 1.486884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852141 0.7816944 0.6542941 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2779868380 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003195 -0.001194 -0.000247 Ang= 0.39 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) = -0.772481291253E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019435 -0.000000316 -0.000065372 2 6 0.000060776 0.000117783 0.000029400 3 6 -0.000109538 -0.000338935 0.000338583 4 6 -0.000015198 0.000244553 -0.000055249 5 6 0.000043937 -0.000062898 0.000017151 6 6 -0.000034557 -0.000078682 -0.000082323 7 1 -0.000011009 0.000234446 0.000174322 8 1 0.000001026 0.000004950 0.000004251 9 1 0.000008547 0.000018558 -0.000010660 10 6 -0.000064507 -0.000062560 -0.000391499 11 6 -0.000190180 0.000197403 -0.000252506 12 1 0.000009581 -0.000020298 0.000010120 13 1 0.000006227 0.000005888 0.000021881 14 1 0.000031193 0.000032389 0.000137490 15 16 0.000103310 -0.000116966 0.000013133 16 8 -0.000059897 0.000058088 0.000518230 17 1 0.000128199 0.000020501 -0.000265492 18 1 -0.000041420 -0.000140780 -0.000087107 19 8 0.000152944 -0.000113123 -0.000054353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518230 RMS 0.000145823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307701 RMS 0.000085281 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= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6967D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06183 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15785 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21218 0.21715 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25805 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35605 0.38690 0.39693 0.40804 Eigenvalues --- 0.41478 0.44525 0.45348 0.45805 0.46262 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47128838D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78738 -0.76234 -0.02504 Iteration 1 RMS(Cart)= 0.01694008 RMS(Int)= 0.00019084 Iteration 2 RMS(Cart)= 0.00022073 RMS(Int)= 0.00006090 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R4 2.65197 0.00008 0.00007 0.00044 0.00050 2.65247 R5 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83668 R8 2.65446 0.00009 0.00007 0.00049 0.00055 2.65501 R9 2.80712 -0.00006 -0.00019 0.00036 0.00019 2.80731 R10 2.63630 0.00000 -0.00004 -0.00005 -0.00008 2.63622 R11 2.05684 0.00002 0.00003 0.00008 0.00010 2.05694 R12 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R13 2.09897 0.00028 -0.00031 0.00058 0.00027 2.09924 R14 2.70869 0.00007 -0.00104 -0.00040 -0.00146 2.70724 R15 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R16 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R17 3.46899 -0.00031 -0.00090 -0.00149 -0.00235 3.46663 R18 2.08605 0.00013 -0.00010 0.00060 0.00051 2.08656 R19 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R20 2.75616 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A2 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A3 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A4 2.10290 -0.00002 0.00046 0.00027 0.00068 2.10359 A5 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A6 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A7 2.08624 0.00002 -0.00021 -0.00021 -0.00038 2.08587 A8 2.06996 -0.00017 -0.00187 -0.00190 -0.00362 2.06635 A9 2.12677 0.00016 0.00201 0.00213 0.00393 2.13070 A10 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A11 2.09133 0.00002 0.00214 0.00128 0.00326 2.09459 A12 2.10323 -0.00005 -0.00172 -0.00112 -0.00272 2.10051 A13 2.09983 -0.00002 0.00053 0.00027 0.00077 2.10060 A14 2.09178 0.00002 -0.00027 0.00000 -0.00025 2.09152 A15 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A16 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A17 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A18 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A19 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A20 2.02851 -0.00015 0.00263 0.00084 0.00318 2.03170 A21 1.95585 -0.00010 -0.00021 -0.00094 -0.00109 1.95476 A22 1.81554 0.00001 -0.00126 -0.00132 -0.00251 1.81304 A23 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A24 1.81481 0.00016 0.00058 0.00126 0.00195 1.81676 A25 1.94136 0.00001 -0.00139 -0.00030 -0.00169 1.93967 A26 1.89731 -0.00007 0.00528 0.00139 0.00658 1.90389 A27 1.96442 0.00001 -0.00105 -0.00062 -0.00164 1.96278 A28 1.88938 0.00009 -0.00195 0.00039 -0.00156 1.88782 A29 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85548 A30 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A31 1.70112 0.00012 0.00072 -0.00005 0.00051 1.70163 A32 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87517 A33 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96365 A34 2.15864 -0.00008 0.00055 -0.00060 -0.00035 2.15829 D1 0.01075 -0.00002 0.00085 0.00084 0.00169 0.01244 D2 -3.12921 0.00002 0.00119 -0.00077 0.00043 -3.12878 D3 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D4 0.00519 0.00002 0.00122 0.00002 0.00124 0.00643 D5 0.00122 -0.00001 0.00117 0.00010 0.00126 0.00248 D6 3.13551 0.00001 0.00080 0.00122 0.00201 3.13752 D7 -3.13318 -0.00001 0.00113 -0.00069 0.00045 -3.13273 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 -0.01412 0.00003 -0.00263 -0.00097 -0.00361 -0.01773 D10 3.10583 0.00010 -0.00646 0.00014 -0.00629 3.09954 D11 3.12583 -0.00001 -0.00297 0.00063 -0.00234 3.12349 D12 -0.03740 0.00005 -0.00680 0.00175 -0.00502 -0.04242 D13 0.00560 -0.00001 0.00240 0.00018 0.00258 0.00818 D14 -3.11679 0.00004 -0.00183 0.00061 -0.00122 -3.11802 D15 -3.11362 -0.00008 0.00640 -0.00092 0.00546 -3.10816 D16 0.04717 -0.00002 0.00217 -0.00049 0.00166 0.04883 D17 -1.56655 0.00000 0.01945 0.01232 0.03174 -1.53481 D18 2.65108 0.00002 0.02048 0.01345 0.03396 2.68505 D19 0.56791 0.00001 0.01793 0.01189 0.02985 0.59777 D20 1.55287 0.00006 0.01551 0.01344 0.02893 1.58180 D21 -0.51268 0.00009 0.01654 0.01457 0.03115 -0.48153 D22 -2.59585 0.00007 0.01398 0.01301 0.02704 -2.56881 D23 0.00625 -0.00001 -0.00041 0.00074 0.00033 0.00658 D24 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D25 3.12851 -0.00007 0.00390 0.00034 0.00422 3.13273 D26 -0.00821 -0.00004 0.00444 -0.00159 0.00284 -0.00537 D27 -1.31529 -0.00005 -0.01324 -0.00759 -0.02083 -1.33612 D28 0.76340 0.00003 -0.01314 -0.00642 -0.01961 0.74379 D29 2.88760 -0.00009 -0.01117 -0.00720 -0.01840 2.86921 D30 1.84567 0.00000 -0.01752 -0.00717 -0.02469 1.82098 D31 -2.35884 0.00008 -0.01742 -0.00600 -0.02347 -2.38230 D32 -0.23463 -0.00004 -0.01546 -0.00678 -0.02225 -0.25688 D33 -0.00971 0.00003 -0.00138 -0.00089 -0.00227 -0.01198 D34 3.13919 0.00000 -0.00101 -0.00201 -0.00302 3.13617 D35 3.12701 0.00000 -0.00192 0.00104 -0.00089 3.12612 D36 -0.00728 -0.00002 -0.00155 -0.00008 -0.00164 -0.00892 D37 0.02054 -0.00009 -0.02167 -0.02061 -0.04228 -0.02175 D38 -2.10773 -0.00011 -0.02033 -0.02017 -0.04046 -2.14819 D39 2.17866 -0.00019 -0.01986 -0.02033 -0.04019 2.13847 D40 -1.01977 -0.00004 0.00808 0.00138 0.00951 -1.01026 D41 1.01621 -0.00003 0.00612 0.00055 0.00669 1.02290 D42 1.09120 -0.00001 0.00834 0.00205 0.01041 1.10161 D43 3.12718 0.00000 0.00639 0.00123 0.00759 3.13477 D44 3.10888 0.00003 0.00647 0.00192 0.00842 3.11730 D45 -1.13832 0.00004 0.00451 0.00110 0.00560 -1.13272 D46 0.66702 0.00007 0.00930 0.01266 0.02190 0.68892 D47 -1.29414 0.00022 0.00756 0.01301 0.02058 -1.27356 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056128 0.001800 NO RMS Displacement 0.016927 0.001200 NO Predicted change in Energy=-1.451400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.019848 0.187272 -0.515890 2 6 0 1.969295 1.104520 -0.559521 3 6 0 0.724937 0.790916 0.009151 4 6 0 0.533931 -0.468681 0.608308 5 6 0 1.592992 -1.391412 0.638361 6 6 0 2.830821 -1.062140 0.085674 7 1 0 -0.284764 2.490679 0.876613 8 1 0 3.983096 0.441007 -0.954405 9 1 0 2.118552 2.071154 -1.039767 10 6 0 -0.354651 1.833587 -0.016345 11 6 0 -0.787517 -0.823584 1.186856 12 1 0 1.446138 -2.369729 1.092378 13 1 0 3.648830 -1.780359 0.116993 14 1 0 -0.942058 -0.326472 2.163247 15 16 0 -2.111175 -0.266289 0.045537 16 8 0 -1.704314 1.354194 0.014538 17 1 0 -0.309891 2.456117 -0.934266 18 1 0 -0.889983 -1.907439 1.371039 19 8 0 -1.887187 -0.922834 -1.237374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395317 0.000000 3 C 2.430364 1.403625 0.000000 4 C 2.806044 2.428798 1.407855 0.000000 5 C 2.420839 2.793959 2.431456 1.404972 0.000000 6 C 1.399515 2.419281 2.806139 2.429207 1.395029 7 H 4.262066 3.010764 2.158977 3.082217 4.318954 8 H 1.088358 2.156751 3.415622 3.894399 3.406943 9 H 2.153089 1.089630 2.163655 3.417300 3.883516 10 C 3.787762 2.495456 1.501107 2.545625 3.823947 11 C 4.291528 3.790440 2.506216 1.485564 2.508008 12 H 3.406075 3.882380 3.418067 2.163430 1.088486 13 H 2.160494 3.406030 3.895155 3.415331 2.156287 14 H 4.810240 4.235231 2.944071 2.148628 3.144178 15 S 5.181537 4.346890 3.026969 2.711873 3.916401 16 O 4.894974 3.726565 2.493707 2.947062 4.335866 17 H 4.050908 2.676180 2.175730 3.412626 4.571390 18 H 4.820281 4.579786 3.426927 2.163173 2.639748 19 O 5.082507 4.409321 3.363623 3.078085 3.981156 6 7 8 9 10 6 C 0.000000 7 H 4.791135 0.000000 8 H 2.160776 5.076259 0.000000 9 H 3.404626 3.102328 2.478142 0.000000 10 C 4.306144 1.110869 4.651374 2.687110 0.000000 11 C 3.789708 3.366504 5.379865 4.667183 2.948834 12 H 2.154203 5.163927 4.304151 4.971883 4.705313 13 H 1.089017 5.855932 2.488794 4.302790 5.395020 14 H 4.369455 3.166039 5.879279 5.037384 3.124344 15 S 5.005828 3.409889 6.216132 4.952991 2.738373 16 O 5.139181 2.012435 5.841181 4.029875 1.432607 17 H 4.825193 1.811384 4.742447 2.461028 1.110012 18 H 4.026299 4.467012 5.888106 5.540079 4.025754 19 O 4.901986 4.323052 6.033271 5.004893 3.381928 11 12 13 14 15 11 C 0.000000 12 H 2.718218 0.000000 13 H 4.662746 2.480037 0.000000 14 H 1.106500 3.320413 5.232322 0.000000 15 S 1.834463 4.263193 5.956104 2.419742 0.000000 16 O 2.637719 4.995467 6.204198 2.832423 1.671066 17 H 3.934937 5.520844 5.892737 4.211535 3.408245 18 H 1.104158 2.397671 4.710585 1.769114 2.437548 19 O 2.663836 4.316516 5.763432 3.579545 1.458453 16 17 18 19 16 O 0.000000 17 H 2.014666 0.000000 18 H 3.625118 4.969061 0.000000 19 O 2.604915 3.741263 2.961028 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.968700 0.460534 0.427686 2 6 0 -1.867715 1.302493 0.266914 3 6 0 -0.640510 0.792926 -0.185273 4 6 0 -0.518789 -0.583082 -0.457010 5 6 0 -1.628648 -1.426584 -0.281896 6 6 0 -2.848362 -0.906091 0.151104 7 1 0 0.468852 2.173071 -1.420464 8 1 0 -3.918034 0.865203 0.773417 9 1 0 -1.963897 2.363585 0.495228 10 6 0 0.496712 1.750357 -0.393544 11 6 0 0.783070 -1.139222 -0.907310 12 1 0 -1.535661 -2.492474 -0.481979 13 1 0 -3.705880 -1.564914 0.279836 14 1 0 0.970545 -0.903905 -1.972120 15 16 0 2.130756 -0.393399 0.089056 16 8 0 1.816937 1.205465 -0.281912 17 1 0 0.483054 2.579113 0.344767 18 1 0 0.824388 -2.239218 -0.820886 19 8 0 1.863336 -0.704722 1.488573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944523 0.7778830 0.6512744 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1471264576 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003844 -0.001094 -0.000054 Ang= 0.46 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) = -0.772712084578E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085917 0.000040098 -0.000100627 2 6 0.000102487 0.000143187 0.000082901 3 6 -0.000192632 -0.000410830 0.000451947 4 6 0.000020583 0.000325667 -0.000178044 5 6 0.000050126 -0.000032006 0.000018788 6 6 -0.000111645 -0.000102665 -0.000061082 7 1 -0.000041776 0.000283911 0.000194450 8 1 -0.000004138 -0.000008753 -0.000019856 9 1 0.000007250 0.000016884 0.000017414 10 6 0.000100601 -0.000079166 -0.000459943 11 6 -0.000200611 0.000212278 -0.000075979 12 1 -0.000002453 -0.000004762 0.000002318 13 1 -0.000005816 -0.000013242 -0.000024062 14 1 0.000069321 0.000004720 0.000093919 15 16 0.000046719 -0.000051295 -0.000112403 16 8 -0.000166957 0.000135748 0.000737159 17 1 0.000193669 0.000017064 -0.000332598 18 1 -0.000017162 -0.000144542 -0.000040605 19 8 0.000238351 -0.000332295 -0.000193694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737159 RMS 0.000190746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370668 RMS 0.000127083 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= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6850D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04625 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12365 0.12513 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16920 Eigenvalues --- 0.21483 0.21772 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26313 0.31414 0.32514 0.32947 Eigenvalues --- 0.33126 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35600 0.39245 0.40255 0.41468 Eigenvalues --- 0.41951 0.44730 0.45345 0.45805 0.46622 Eigenvalues --- 0.93408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15311044D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92920 -0.25685 -0.95083 0.27849 Iteration 1 RMS(Cart)= 0.03152742 RMS(Int)= 0.00071926 Iteration 2 RMS(Cart)= 0.00082063 RMS(Int)= 0.00025869 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05670 0.00000 -0.00003 -0.00001 -0.00004 2.05666 R4 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R5 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.83668 -0.00002 0.00056 0.00043 0.00081 2.83749 R8 2.65501 0.00002 0.00053 0.00031 0.00080 2.65582 R9 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80771 R10 2.63622 -0.00008 -0.00010 -0.00027 -0.00031 2.63592 R11 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R12 2.05794 0.00000 -0.00009 -0.00004 -0.00012 2.05782 R13 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R14 2.70724 0.00020 -0.00201 -0.00049 -0.00263 2.70460 R15 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09778 R16 2.09098 0.00008 0.00088 0.00023 0.00111 2.09209 R17 3.46663 -0.00025 -0.00311 -0.00110 -0.00403 3.46260 R18 2.08656 0.00014 0.00039 0.00066 0.00106 2.08762 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A2 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A3 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A4 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A5 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08662 A6 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A7 2.08587 0.00002 -0.00047 -0.00025 -0.00056 2.08531 A8 2.06635 -0.00026 -0.00477 -0.00265 -0.00677 2.05957 A9 2.13070 0.00024 0.00516 0.00293 0.00726 2.13796 A10 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A11 2.09459 0.00007 0.00456 0.00176 0.00574 2.10033 A12 2.10051 -0.00012 -0.00381 -0.00160 -0.00491 2.09561 A13 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A14 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09101 A15 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A16 2.09539 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A17 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A18 2.09375 0.00001 0.00018 0.00009 0.00026 2.09401 A19 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A20 2.03170 -0.00023 0.00468 0.00123 0.00466 2.03636 A21 1.95476 -0.00017 -0.00134 -0.00147 -0.00256 1.95220 A22 1.81304 0.00003 -0.00301 -0.00225 -0.00494 1.80810 A23 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A24 1.81676 0.00021 0.00229 0.00208 0.00483 1.82159 A25 1.93967 0.00002 -0.00242 -0.00087 -0.00329 1.93638 A26 1.90389 -0.00021 0.00975 0.00154 0.01098 1.91487 A27 1.96278 0.00004 -0.00239 -0.00068 -0.00292 1.95986 A28 1.88782 0.00021 -0.00263 0.00046 -0.00216 1.88566 A29 1.85548 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A30 1.91243 -0.00004 -0.00249 -0.00040 -0.00271 1.90971 A31 1.70163 0.00014 0.00092 -0.00079 -0.00054 1.70109 A32 1.87517 -0.00033 0.00285 0.00010 0.00300 1.87817 A33 1.96365 0.00014 -0.00493 -0.00029 -0.00512 1.95853 A34 2.15829 -0.00015 0.00001 -0.00137 -0.00268 2.15561 D1 0.01244 -0.00007 0.00173 -0.00027 0.00148 0.01393 D2 -3.12878 0.00003 0.00193 -0.00100 0.00096 -3.12783 D3 -3.13553 -0.00007 0.00235 -0.00008 0.00228 -3.13325 D4 0.00643 0.00002 0.00256 -0.00081 0.00175 0.00819 D5 0.00248 -0.00002 0.00192 0.00007 0.00199 0.00447 D6 3.13752 0.00000 0.00241 0.00012 0.00251 3.14003 D7 -3.13273 -0.00001 0.00129 -0.00012 0.00119 -3.13154 D8 0.00230 0.00000 0.00178 -0.00007 0.00171 0.00402 D9 -0.01773 0.00009 -0.00470 0.00025 -0.00447 -0.02221 D10 3.09954 0.00018 -0.00904 0.00149 -0.00748 3.09205 D11 3.12349 0.00000 -0.00491 0.00099 -0.00394 3.11955 D12 -0.04242 0.00009 -0.00924 0.00222 -0.00696 -0.04938 D13 0.00818 -0.00004 0.00404 -0.00005 0.00399 0.01217 D14 -3.11802 0.00002 -0.00167 -0.00076 -0.00244 -3.12046 D15 -3.10816 -0.00012 0.00866 -0.00125 0.00735 -3.10081 D16 0.04883 -0.00006 0.00295 -0.00196 0.00092 0.04975 D17 -1.53481 -0.00004 0.04297 0.01895 0.06178 -1.47303 D18 2.68505 -0.00004 0.04556 0.02090 0.06655 2.75159 D19 0.59777 -0.00002 0.04008 0.01836 0.05861 0.65637 D20 1.58180 0.00005 0.03845 0.02017 0.05855 1.64035 D21 -0.48153 0.00004 0.04103 0.02211 0.06332 -0.41821 D22 -2.56881 0.00007 0.03556 0.01958 0.05538 -2.51343 D23 0.00658 -0.00005 -0.00045 -0.00014 -0.00057 0.00601 D24 -3.13152 0.00002 -0.00032 -0.00096 -0.00126 -3.13278 D25 3.13273 -0.00011 0.00538 0.00060 0.00594 3.13867 D26 -0.00537 -0.00003 0.00551 -0.00022 0.00524 -0.00013 D27 -1.33612 -0.00002 -0.02886 -0.00916 -0.03802 -1.37414 D28 0.74379 0.00013 -0.02738 -0.00815 -0.03572 0.70806 D29 2.86921 -0.00005 -0.02529 -0.00804 -0.03341 2.83580 D30 1.82098 0.00004 -0.03465 -0.00989 -0.04452 1.77646 D31 -2.38230 0.00019 -0.03318 -0.00888 -0.04222 -2.42452 D32 -0.25688 0.00001 -0.03108 -0.00876 -0.03990 -0.29678 D33 -0.01198 0.00008 -0.00255 0.00013 -0.00244 -0.01442 D34 3.13617 0.00006 -0.00304 0.00009 -0.00296 3.13320 D35 3.12612 0.00000 -0.00267 0.00095 -0.00175 3.12437 D36 -0.00892 -0.00001 -0.00317 0.00090 -0.00227 -0.01119 D37 -0.02175 -0.00006 -0.05522 -0.03093 -0.08612 -0.10787 D38 -2.14819 -0.00014 -0.05269 -0.03027 -0.08277 -2.23096 D39 2.13847 -0.00026 -0.05225 -0.03045 -0.08270 2.05577 D40 -1.01026 -0.00012 0.01429 0.00118 0.01571 -0.99455 D41 1.02290 0.00000 0.01017 0.00057 0.01080 1.03370 D42 1.10161 -0.00008 0.01554 0.00131 0.01692 1.11852 D43 3.13477 0.00003 0.01141 0.00070 0.01201 -3.13641 D44 3.11730 0.00000 0.01249 0.00128 0.01390 3.13120 D45 -1.13272 0.00011 0.00837 0.00066 0.00899 -1.12373 D46 0.68892 0.00012 0.02745 0.01926 0.04646 0.73538 D47 -1.27356 0.00037 0.02531 0.01963 0.04496 -1.22860 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108331 0.001800 NO RMS Displacement 0.031456 0.001200 NO Predicted change in Energy=-2.515719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.025471 0.192608 -0.503763 2 6 0 1.969530 1.102729 -0.558753 3 6 0 0.722182 0.784718 0.001976 4 6 0 0.532626 -0.475074 0.600111 5 6 0 1.597669 -1.391125 0.641076 6 6 0 2.838944 -1.056022 0.100157 7 1 0 -0.248522 2.526041 0.828457 8 1 0 3.990862 0.451465 -0.934447 9 1 0 2.116866 2.068427 -1.041665 10 6 0 -0.353783 1.831489 -0.032424 11 6 0 -0.787265 -0.841789 1.175390 12 1 0 1.452590 -2.369600 1.095493 13 1 0 3.661351 -1.768506 0.142894 14 1 0 -0.928404 -0.376823 2.170139 15 16 0 -2.127303 -0.247598 0.075999 16 8 0 -1.704061 1.368620 0.071865 17 1 0 -0.334212 2.413265 -0.977657 18 1 0 -0.891001 -1.931393 1.325072 19 8 0 -1.936638 -0.870925 -1.228791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395118 0.000000 3 C 2.431359 1.404075 0.000000 4 C 2.806886 2.428399 1.407400 0.000000 5 C 2.420224 2.792342 2.430888 1.405398 0.000000 6 C 1.399495 2.418728 2.806893 2.430341 1.394867 7 H 4.235416 2.978242 2.158134 3.109506 4.334480 8 H 1.088336 2.156634 3.416463 3.895220 3.406580 9 H 2.152579 1.089718 2.163848 3.416818 3.881969 10 C 3.785162 2.491164 1.501537 2.550697 3.827141 11 C 4.292608 3.793194 2.510151 1.485779 2.505028 12 H 3.405361 3.880827 3.417455 2.163554 1.088557 13 H 2.160666 3.405665 3.895835 3.416275 2.156244 14 H 4.806988 4.246640 2.962186 2.146917 3.122161 15 S 5.203939 4.360084 3.031620 2.720599 3.937306 16 O 4.907425 3.736797 2.496493 2.946357 4.340692 17 H 4.055041 2.683321 2.174353 3.403419 4.563534 18 H 4.816095 4.575733 3.424939 2.161747 2.636896 19 O 5.126333 4.427461 3.365303 3.098201 4.032163 6 7 8 9 10 6 C 0.000000 7 H 4.784772 0.000000 8 H 2.160980 5.038261 0.000000 9 H 3.404017 3.049890 2.477482 0.000000 10 C 4.306832 1.111125 4.646940 2.679331 0.000000 11 C 3.788326 3.428249 5.380931 4.671046 2.965323 12 H 2.153639 5.189643 4.303706 4.970391 4.710024 13 H 1.088951 5.848098 2.489481 4.302402 5.395555 14 H 4.351903 3.269399 5.875687 5.056541 3.171454 15 S 5.031674 3.433523 6.240323 4.962471 2.734910 16 O 5.149620 2.007648 5.855423 4.040936 1.431214 17 H 4.823541 1.811659 4.749398 2.476044 1.110095 18 H 4.022336 4.530798 5.883539 5.535998 4.036172 19 O 4.960499 4.315250 6.080346 5.010559 3.352576 11 12 13 14 15 11 C 0.000000 12 H 2.712478 0.000000 13 H 4.659940 2.479392 0.000000 14 H 1.107087 3.285599 5.206954 0.000000 15 S 1.832328 4.284611 5.985496 2.416502 0.000000 16 O 2.635183 4.998654 6.215646 2.837423 1.670721 17 H 3.928899 5.510572 5.891296 4.248091 3.377211 18 H 1.104718 2.395235 4.706165 1.769810 2.433885 19 O 2.664957 4.374379 5.833066 3.579581 1.458550 16 17 18 19 16 O 0.000000 17 H 2.017242 0.000000 18 H 3.622386 4.948599 0.000000 19 O 2.600261 3.662887 2.956378 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980037 0.470542 0.413466 2 6 0 -1.871563 1.303759 0.260534 3 6 0 -0.641873 0.784342 -0.174774 4 6 0 -0.524534 -0.594329 -0.432206 5 6 0 -1.642545 -1.429216 -0.264411 6 6 0 -2.865009 -0.898636 0.147560 7 1 0 0.437593 2.202587 -1.391685 8 1 0 -3.930972 0.884014 0.743982 9 1 0 -1.963704 2.366865 0.481444 10 6 0 0.494963 1.743217 -0.381593 11 6 0 0.774729 -1.168574 -0.867751 12 1 0 -1.553621 -2.497338 -0.454581 13 1 0 -3.728552 -1.551078 0.267676 14 1 0 0.950377 -0.978726 -1.944202 15 16 0 2.140654 -0.392774 0.075546 16 8 0 1.815567 1.193351 -0.336564 17 1 0 0.504079 2.545041 0.386070 18 1 0 0.813622 -2.264718 -0.736001 19 8 0 1.903925 -0.654462 1.490766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112059 0.7717349 0.6464399 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9595733734 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006947 -0.001807 0.000006 Ang= 0.82 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) = -0.773081322008E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143928 0.000068982 -0.000149310 2 6 0.000199833 0.000164691 0.000038208 3 6 -0.000219035 -0.000413284 0.000646222 4 6 -0.000008882 0.000397790 -0.000249082 5 6 0.000089174 -0.000108814 -0.000053118 6 6 -0.000186538 -0.000134833 -0.000059676 7 1 -0.000091430 0.000376503 0.000215428 8 1 0.000000688 -0.000025257 -0.000031234 9 1 0.000017530 0.000037170 0.000086843 10 6 0.000301949 0.000028686 -0.000635528 11 6 -0.000207471 0.000070660 0.000189054 12 1 -0.000004923 0.000014561 0.000027794 13 1 -0.000006998 -0.000029882 -0.000068947 14 1 0.000083579 -0.000020982 0.000036278 15 16 -0.000080896 -0.000041444 -0.000263331 16 8 -0.000351264 0.000333700 0.001081320 17 1 0.000252102 0.000002688 -0.000436013 18 1 0.000014875 -0.000104500 0.000013213 19 8 0.000341636 -0.000616434 -0.000388121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081320 RMS 0.000273014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655304 RMS 0.000198603 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= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1975D-01 7.2578D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06146 0.06704 0.07186 Eigenvalues --- 0.08801 0.09672 0.10479 0.12382 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17562 Eigenvalues --- 0.21598 0.21999 0.22249 0.22767 0.23695 Eigenvalues --- 0.24583 0.26295 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35182 0.39261 0.40627 0.41461 Eigenvalues --- 0.43594 0.44810 0.45441 0.45815 0.47075 Eigenvalues --- 0.94765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41173018D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80621 9.21740 -2.68196 -2.77223 1.04301 Iteration 1 RMS(Cart)= 0.05437492 RMS(Int)= 0.00241978 Iteration 2 RMS(Cart)= 0.00270522 RMS(Int)= 0.00101109 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00101108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63639 -0.00011 0.00128 -0.00045 0.00099 2.63738 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05669 R4 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65104 R5 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R6 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65980 R7 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R8 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R9 2.80771 -0.00006 -0.00198 0.00039 -0.00117 2.80655 R10 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R11 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R12 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R13 2.09972 0.00039 -0.00106 0.00054 -0.00052 2.09921 R14 2.70460 0.00046 0.00478 -0.00171 0.00256 2.70716 R15 2.09778 0.00038 -0.00106 0.00082 -0.00024 2.09753 R16 2.09209 0.00001 -0.00161 0.00055 -0.00106 2.09103 R17 3.46260 -0.00015 0.00648 -0.00196 0.00523 3.46783 R18 2.08762 0.00010 -0.00304 0.00180 -0.00124 2.08637 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75496 A1 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A2 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A3 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A4 2.10471 -0.00003 -0.00167 0.00002 -0.00229 2.10242 A5 2.08662 0.00003 0.00104 -0.00024 0.00111 2.08773 A6 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A7 2.08531 0.00000 0.00075 0.00025 0.00165 2.08696 A8 2.05957 -0.00034 0.01316 -0.00239 0.01329 2.07286 A9 2.13796 0.00035 -0.01388 0.00207 -0.01502 2.12294 A10 2.08721 0.00005 0.00107 0.00010 0.00136 2.08857 A11 2.10033 0.00017 -0.00961 0.00019 -0.01162 2.08871 A12 2.09561 -0.00022 0.00851 -0.00027 0.01017 2.10578 A13 2.10190 -0.00002 -0.00205 0.00010 -0.00243 2.09947 A14 2.09101 0.00000 0.00095 0.00007 0.00126 2.09227 A15 2.09028 0.00003 0.00109 -0.00017 0.00116 2.09144 A16 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A17 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A18 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A19 1.92851 0.00028 0.00032 0.00034 0.00174 1.93025 A20 2.03636 -0.00035 -0.00450 -0.00016 -0.00948 2.02688 A21 1.95220 -0.00024 0.00651 -0.00151 0.00601 1.95821 A22 1.80810 0.00004 0.01137 -0.00173 0.01082 1.81891 A23 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90751 A24 1.82159 0.00029 -0.01344 0.00259 -0.00896 1.81263 A25 1.93638 0.00007 0.00651 -0.00110 0.00542 1.94180 A26 1.91487 -0.00040 -0.01536 0.00036 -0.01606 1.89881 A27 1.95986 0.00008 0.00461 -0.00061 0.00452 1.96438 A28 1.88566 0.00034 0.00102 0.00220 0.00317 1.88882 A29 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A30 1.90971 -0.00001 0.00285 -0.00100 0.00254 1.91225 A31 1.70109 0.00024 0.00581 -0.00202 0.00122 1.70231 A32 1.87817 -0.00053 -0.00389 0.00017 -0.00351 1.87466 A33 1.95853 0.00028 0.00568 -0.00042 0.00563 1.96415 A34 2.15561 -0.00026 0.01208 -0.00191 0.00486 2.16047 D1 0.01393 -0.00010 0.00011 -0.00108 -0.00088 0.01305 D2 -3.12783 0.00002 0.00180 -0.00143 0.00047 -3.12736 D3 -3.13325 -0.00011 -0.00065 -0.00087 -0.00149 -3.13473 D4 0.00819 0.00001 0.00104 -0.00121 -0.00013 0.00805 D5 0.00447 -0.00004 -0.00235 0.00088 -0.00148 0.00300 D6 3.14003 -0.00002 -0.00196 0.00024 -0.00178 3.13825 D7 -3.13154 -0.00003 -0.00159 0.00066 -0.00087 -3.13241 D8 0.00402 -0.00001 -0.00120 0.00003 -0.00117 0.00284 D9 -0.02221 0.00016 0.00309 0.00041 0.00340 -0.01881 D10 3.09205 0.00030 0.00254 -0.00264 0.00014 3.09219 D11 3.11955 0.00003 0.00139 0.00076 0.00204 3.12159 D12 -0.04938 0.00017 0.00084 -0.00230 -0.00121 -0.05059 D13 0.01217 -0.00007 -0.00399 0.00044 -0.00356 0.00861 D14 -3.12046 0.00001 0.00608 -0.00186 0.00425 -3.11621 D15 -3.10081 -0.00020 -0.00403 0.00372 -0.00067 -3.10148 D16 0.04975 -0.00012 0.00604 0.00141 0.00713 0.05688 D17 -1.47303 -0.00009 -0.12566 0.01466 -0.11156 -1.58459 D18 2.75159 -0.00011 -0.13782 0.01678 -0.12054 2.63105 D19 0.65637 -0.00004 -0.12149 0.01463 -0.10623 0.55015 D20 1.64035 0.00005 -0.12587 0.01147 -0.11460 1.52575 D21 -0.41821 0.00003 -0.13802 0.01359 -0.12358 -0.54179 D22 -2.51343 0.00010 -0.12170 0.01145 -0.10926 -2.62270 D23 0.00601 -0.00008 0.00181 -0.00064 0.00126 0.00727 D24 -3.13278 0.00003 0.00371 -0.00124 0.00255 -3.13023 D25 3.13867 -0.00015 -0.00818 0.00166 -0.00674 3.13193 D26 -0.00013 -0.00005 -0.00628 0.00106 -0.00544 -0.00557 D27 -1.37414 0.00003 0.06836 -0.00811 0.06020 -1.31394 D28 0.70806 0.00024 0.06387 -0.00583 0.05721 0.76528 D29 2.83580 0.00000 0.05979 -0.00727 0.05218 2.88798 D30 1.77646 0.00011 0.07846 -0.01042 0.06813 1.84459 D31 -2.42452 0.00032 0.07396 -0.00815 0.06514 -2.35938 D32 -0.29678 0.00008 0.06989 -0.00958 0.06011 -0.23667 D33 -0.01442 0.00013 0.00140 -0.00002 0.00128 -0.01314 D34 3.13320 0.00011 0.00101 0.00061 0.00158 3.13479 D35 3.12437 0.00003 -0.00050 0.00059 -0.00001 3.12436 D36 -0.01119 0.00000 -0.00089 0.00122 0.00029 -0.01089 D37 -0.10787 -0.00002 0.18923 -0.02364 0.16551 0.05764 D38 -2.23096 -0.00020 0.18301 -0.02269 0.16100 -2.06996 D39 2.05577 -0.00033 0.18409 -0.02368 0.16034 2.21611 D40 -0.99455 -0.00021 -0.02107 -0.00199 -0.02218 -1.01673 D41 1.03370 0.00004 -0.01360 -0.00324 -0.01659 1.01711 D42 1.11852 -0.00016 -0.02167 -0.00176 -0.02320 1.09533 D43 -3.13641 0.00009 -0.01420 -0.00301 -0.01761 3.12916 D44 3.13120 -0.00004 -0.01859 -0.00080 -0.01893 3.11227 D45 -1.12373 0.00021 -0.01112 -0.00205 -0.01334 -1.13707 D46 0.73538 0.00019 -0.10935 0.01731 -0.09292 0.64246 D47 -1.22860 0.00057 -0.10967 0.01825 -0.09133 -1.31993 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.194851 0.001800 NO RMS Displacement 0.054576 0.001200 NO Predicted change in Energy=-1.653509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.016599 0.183417 -0.525423 2 6 0 1.967556 1.102978 -0.567090 3 6 0 0.726284 0.792338 0.008061 4 6 0 0.534982 -0.465331 0.610338 5 6 0 1.591134 -1.390647 0.638058 6 6 0 2.827647 -1.064264 0.079845 7 1 0 -0.309235 2.451674 0.919580 8 1 0 3.978543 0.434468 -0.968316 9 1 0 2.116039 2.067750 -1.051322 10 6 0 -0.354438 1.832615 -0.001677 11 6 0 -0.788039 -0.808791 1.191161 12 1 0 1.443757 -2.368209 1.093496 13 1 0 3.644625 -1.783735 0.110136 14 1 0 -0.949850 -0.290098 2.155096 15 16 0 -2.101615 -0.276474 0.025515 16 8 0 -1.700641 1.343623 -0.031246 17 1 0 -0.292154 2.493683 -0.891136 18 1 0 -0.892376 -1.888313 1.397784 19 8 0 -1.861917 -0.956178 -1.241731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395643 0.000000 3 C 2.429183 1.402872 0.000000 4 C 2.805218 2.428620 1.407504 0.000000 5 C 2.421428 2.795039 2.431108 1.404434 0.000000 6 C 1.399557 2.419756 2.804969 2.428262 1.395382 7 H 4.277171 3.035283 2.157907 3.052418 4.295822 8 H 1.088355 2.156840 3.414465 3.893571 3.407521 9 H 2.153669 1.089639 2.163420 3.417215 3.884590 10 C 3.789202 2.498743 1.500077 2.538934 3.818891 11 C 4.290268 3.786767 2.501302 1.485161 2.510964 12 H 3.406688 3.883433 3.417893 2.163390 1.088472 13 H 2.160564 3.406510 3.894006 3.414421 2.156396 14 H 4.810625 4.226371 2.931016 2.149816 3.157406 15 S 5.168283 4.337305 3.023190 2.707273 3.905507 16 O 4.882892 3.714929 2.489061 2.946515 4.331279 17 H 4.052026 2.673079 2.177233 3.419699 4.579654 18 H 4.823990 4.581240 3.425972 2.163862 2.644367 19 O 5.060799 4.400014 3.364235 3.068585 3.955494 6 7 8 9 10 6 C 0.000000 7 H 4.786126 0.000000 8 H 2.160880 5.100814 0.000000 9 H 3.405207 3.148620 2.478593 0.000000 10 C 4.303977 1.110852 4.654452 2.694494 0.000000 11 C 3.791236 3.306605 5.378599 4.662283 2.930511 12 H 2.154742 5.131715 4.304789 4.972921 4.698918 13 H 1.089041 5.850376 2.488973 4.303428 5.392865 14 H 4.378982 3.074768 5.879605 5.023966 3.084168 15 S 4.992112 3.384490 6.201730 4.944044 2.738909 16 O 5.129878 2.016893 5.827331 4.016461 1.432567 17 H 4.830626 1.811284 4.741853 2.450810 1.109968 18 H 4.031698 4.405022 5.892333 5.540678 4.011630 19 O 4.873423 4.323835 6.009960 5.000453 3.404056 11 12 13 14 15 11 C 0.000000 12 H 2.724378 0.000000 13 H 4.665580 2.480408 0.000000 14 H 1.106524 3.342887 5.246143 0.000000 15 S 1.835095 4.252717 5.941235 2.421128 0.000000 16 O 2.638182 4.992993 6.194531 2.830692 1.669945 17 H 3.935504 5.530836 5.898904 4.178699 3.433390 18 H 1.104060 2.404248 4.717346 1.769496 2.437910 19 O 2.663438 4.286560 5.730130 3.579660 1.457864 16 17 18 19 16 O 0.000000 17 H 2.011438 0.000000 18 H 3.625028 4.980091 0.000000 19 O 2.603915 3.806391 2.962419 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961748 0.454634 0.437961 2 6 0 -1.863847 1.300925 0.276021 3 6 0 -0.639706 0.796824 -0.188104 4 6 0 -0.515949 -0.576673 -0.469631 5 6 0 -1.621310 -1.424833 -0.292892 6 6 0 -2.839779 -0.909770 0.151108 7 1 0 0.488443 2.133078 -1.452329 8 1 0 -3.909840 0.854620 0.792433 9 1 0 -1.960584 2.359955 0.513529 10 6 0 0.496569 1.750849 -0.409340 11 6 0 0.788029 -1.118255 -0.930101 12 1 0 -1.526474 -2.489318 -0.499408 13 1 0 -3.694997 -1.571562 0.280115 14 1 0 0.981219 -0.854442 -1.987209 15 16 0 2.125156 -0.392497 0.096028 16 8 0 1.813732 1.212946 -0.242030 17 1 0 0.467894 2.607812 0.295514 18 1 0 0.833485 -2.219815 -0.871392 19 8 0 1.844369 -0.735768 1.484801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871175 0.7813255 0.6543158 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3126167604 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011090 0.002666 -0.000097 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772020866095E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121367 0.000001681 -0.000082885 2 6 0.000387861 0.000122445 -0.000161025 3 6 0.000226228 0.000102199 0.000509151 4 6 -0.000010366 -0.000123235 0.000175794 5 6 0.000174360 -0.000199494 -0.000045161 6 6 -0.000193453 -0.000041330 -0.000045427 7 1 -0.000085491 0.000263690 0.000139090 8 1 -0.000009233 -0.000036263 -0.000022311 9 1 0.000017128 0.000012712 0.000069549 10 6 0.000167835 0.000374682 -0.000641990 11 6 -0.000285660 -0.000277770 0.000179938 12 1 0.000004096 0.000029554 0.000021787 13 1 -0.000014332 -0.000007155 -0.000050062 14 1 0.000125609 -0.000099336 -0.000001669 15 16 -0.000180181 -0.000181194 0.000019272 16 8 -0.000681956 0.000673177 0.000610131 17 1 0.000183674 0.000042110 -0.000276111 18 1 0.000055487 -0.000117264 0.000021905 19 8 0.000239760 -0.000539208 -0.000419976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681956 RMS 0.000251601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908378 RMS 0.000208252 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= 1.06D-04 DEPred=-1.65D-04 R=-6.41D-01 Trust test=-6.41D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00748 0.01446 0.01618 0.01849 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02580 0.04443 0.05934 0.06456 0.07112 Eigenvalues --- 0.07608 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14631 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23490 Eigenvalues --- 0.24444 0.24730 0.32347 0.32503 0.32885 Eigenvalues --- 0.33132 0.33205 0.34305 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37449 0.39720 0.41453 Eigenvalues --- 0.43782 0.45081 0.45795 0.46229 0.57827 Eigenvalues --- 0.92268 Eigenvalue 1 is 6.06D-05 Eigenvector: D37 D38 D39 D21 D18 1 -0.37904 -0.37392 -0.37108 0.27480 0.26480 D20 D17 D22 D19 D46 1 0.25737 0.24737 0.24429 0.23429 0.22873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94661732D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.133D+01 DidBck=T Rises=F En-DIIS coefs: 0.32826 0.00000 0.00000 0.00000 0.67174 Iteration 1 RMS(Cart)= 0.11435131 RMS(Int)= 0.24419032 Iteration 2 RMS(Cart)= 0.09666428 RMS(Int)= 0.17439392 Iteration 3 RMS(Cart)= 0.06955266 RMS(Int)= 0.11026212 Iteration 4 RMS(Cart)= 0.06654580 RMS(Int)= 0.05572698 Iteration 5 RMS(Cart)= 0.03830202 RMS(Int)= 0.03368326 Iteration 6 RMS(Cart)= 0.00723333 RMS(Int)= 0.03324734 Iteration 7 RMS(Cart)= 0.00024504 RMS(Int)= 0.03324692 Iteration 8 RMS(Cart)= 0.00001067 RMS(Int)= 0.03324692 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.03324692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63738 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R2 2.64478 0.00003 0.00010 -0.00046 0.01246 2.65724 R3 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R4 2.65104 0.00033 0.00057 0.01707 0.00915 2.66019 R5 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R6 2.65980 0.00056 0.00063 -0.00394 -0.01118 2.64861 R7 2.83473 0.00059 0.00091 0.01978 -0.00660 2.82814 R8 2.65400 0.00011 0.00026 0.01345 0.00954 2.66354 R9 2.80655 0.00011 0.00056 0.00526 0.03845 2.84500 R10 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R11 2.05691 -0.00002 -0.00007 0.00094 0.00087 2.05778 R12 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R13 2.09921 0.00026 0.00009 0.00284 0.00294 2.10214 R14 2.70716 0.00072 0.00190 -0.00973 -0.03733 2.66983 R15 2.09753 0.00026 0.00046 0.00229 0.00275 2.10029 R16 2.09103 -0.00007 -0.00071 0.00425 0.00355 2.09457 R17 3.46783 0.00014 0.00156 -0.03628 -0.00854 3.45929 R18 2.08637 0.00011 -0.00013 0.00574 0.00561 2.09198 R19 3.15574 0.00091 0.00234 0.01816 0.00766 3.16340 R20 2.75496 0.00066 0.00102 0.01325 0.01427 2.76924 A1 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A2 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A3 2.09550 -0.00007 -0.00037 0.00083 -0.00050 2.09500 A4 2.10242 -0.00005 -0.00006 0.01826 -0.00152 2.10090 A5 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A6 2.09304 0.00002 -0.00009 -0.01045 -0.00070 2.09233 A7 2.08696 -0.00014 -0.00031 -0.01460 0.00984 2.09681 A8 2.07286 -0.00011 -0.00036 -0.10410 -0.02405 2.04881 A9 2.12294 0.00025 0.00087 0.11963 0.01452 2.13747 A10 2.08857 -0.00001 0.00021 -0.00734 -0.00933 2.07925 A11 2.08871 0.00019 -0.00004 0.08333 0.03774 2.12645 A12 2.10578 -0.00018 -0.00026 -0.07536 -0.02856 2.07722 A13 2.09947 -0.00002 -0.00020 0.01722 0.00587 2.10534 A14 2.09227 0.00000 -0.00011 -0.01040 -0.00495 2.08732 A15 2.09144 0.00002 0.00031 -0.00679 -0.00092 2.09051 A16 2.09574 0.00012 0.00021 -0.00809 -0.00165 2.09409 A17 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A18 2.09338 -0.00005 0.00009 0.00599 0.00297 2.09634 A19 1.93025 0.00020 0.00248 -0.00354 0.05629 1.98654 A20 2.02688 -0.00027 -0.00111 0.08324 -0.08362 1.94326 A21 1.95821 -0.00013 -0.00140 -0.05646 -0.04089 1.91732 A22 1.81891 -0.00001 -0.00122 -0.08517 -0.02992 1.78899 A23 1.90751 -0.00002 0.00024 0.00029 -0.00783 1.89968 A24 1.81263 0.00024 0.00097 0.06085 0.11161 1.92424 A25 1.94180 -0.00001 0.00087 -0.03064 -0.03401 1.90780 A26 1.89881 -0.00032 -0.00545 0.08482 0.05931 1.95812 A27 1.96438 0.00007 0.00092 -0.02677 -0.01181 1.95257 A28 1.88882 0.00024 0.00200 -0.01499 -0.00964 1.87918 A29 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A30 1.91225 0.00009 0.00204 -0.00910 0.00174 1.91399 A31 1.70231 0.00044 -0.00140 -0.01987 -0.11266 1.58965 A32 1.87466 -0.00040 -0.00252 0.01476 0.00172 1.87638 A33 1.96415 0.00011 0.00407 -0.02141 -0.00639 1.95776 A34 2.16047 -0.00031 -0.00169 -0.02443 -0.18481 1.97565 D1 0.01305 -0.00006 -0.00223 -0.00935 -0.01182 0.00123 D2 -3.12736 0.00003 -0.00230 -0.01866 -0.02024 3.13559 D3 -3.13473 -0.00008 -0.00291 -0.00619 -0.00963 3.13882 D4 0.00805 0.00001 -0.00298 -0.01550 -0.01805 -0.01000 D5 0.00300 -0.00002 -0.00217 -0.00208 -0.00495 -0.00196 D6 3.13825 -0.00002 -0.00251 0.00043 -0.00207 3.13618 D7 -3.13241 0.00000 -0.00148 -0.00526 -0.00715 -3.13956 D8 0.00284 0.00000 -0.00182 -0.00275 -0.00427 -0.00142 D9 -0.01881 0.00008 0.00533 0.01072 0.01745 -0.00136 D10 3.09219 0.00028 0.01450 0.04707 0.06331 -3.12768 D11 3.12159 -0.00001 0.00540 0.02005 0.02589 -3.13571 D12 -0.05059 0.00018 0.01457 0.05641 0.07175 0.02115 D13 0.00861 -0.00003 -0.00404 -0.00072 -0.00645 0.00217 D14 -3.11621 0.00008 0.00109 -0.04312 -0.04834 3.11864 D15 -3.10148 -0.00022 -0.01348 -0.03403 -0.05401 3.12769 D16 0.05688 -0.00011 -0.00834 -0.07643 -0.09590 -0.03902 D17 -1.58459 -0.00009 -0.00425 0.78933 0.76703 -0.81757 D18 2.63105 -0.00004 -0.00377 0.84606 0.82312 -2.82901 D19 0.55015 -0.00006 -0.00315 0.74748 0.76733 1.31748 D20 1.52575 0.00010 0.00511 0.82390 0.81393 2.33968 D21 -0.54179 0.00015 0.00559 0.88064 0.87002 0.32823 D22 -2.62270 0.00013 0.00621 0.78205 0.81423 -1.80846 D23 0.00727 -0.00005 -0.00031 -0.01082 -0.01019 -0.00291 D24 -3.13023 0.00002 -0.00031 -0.01750 -0.01787 3.13509 D25 3.13193 -0.00016 -0.00549 0.03356 0.03115 -3.12010 D26 -0.00557 -0.00008 -0.00549 0.02688 0.02347 0.01790 D27 -1.31394 -0.00007 0.01026 -0.35598 -0.34004 -1.65398 D28 0.76528 0.00002 0.00980 -0.33917 -0.33607 0.42921 D29 2.88798 -0.00004 0.00918 -0.30910 -0.29915 2.58883 D30 1.84459 0.00004 0.01544 -0.39948 -0.38207 1.46252 D31 -2.35938 0.00013 0.01498 -0.38268 -0.37810 -2.73747 D32 -0.23667 0.00007 0.01436 -0.35260 -0.34118 -0.57785 D33 -0.01314 0.00007 0.00343 0.01217 0.01596 0.00282 D34 3.13479 0.00007 0.00377 0.00967 0.01309 -3.13531 D35 3.12436 0.00000 0.00343 0.01884 0.02365 -3.13518 D36 -0.01089 0.00000 0.00378 0.01634 0.02078 0.00988 D37 0.05764 -0.00007 -0.00662 -1.21449 -1.16537 -1.10773 D38 -2.06996 -0.00015 -0.00819 -1.19761 -1.16806 3.04517 D39 2.21611 -0.00022 -0.00836 -1.18881 -1.19114 1.02497 D40 -1.01673 -0.00006 -0.00883 0.07702 0.09875 -0.91799 D41 1.01711 0.00012 -0.00573 0.04987 0.04911 1.06622 D42 1.09533 -0.00011 -0.00980 0.08098 0.08656 1.18189 D43 3.12916 0.00007 -0.00671 0.05383 0.03693 -3.11709 D44 3.11227 0.00001 -0.00773 0.06091 0.07190 -3.09901 D45 -1.13707 0.00019 -0.00464 0.03376 0.02226 -1.11481 D46 0.64246 0.00011 0.00862 0.73282 0.67990 1.32236 D47 -1.31993 0.00030 0.01090 0.73293 0.73243 -0.58750 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460921 0.001800 NO RMS Displacement 0.347925 0.001200 NO Predicted change in Energy=-8.131649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.075082 0.248872 -0.389707 2 6 0 2.000216 1.129760 -0.487963 3 6 0 0.726791 0.753796 -0.020314 4 6 0 0.531169 -0.512802 0.547055 5 6 0 1.624050 -1.397631 0.643639 6 6 0 2.884967 -1.023149 0.178695 7 1 0 -0.114993 2.775062 0.146494 8 1 0 4.058013 0.541202 -0.754441 9 1 0 2.148861 2.117739 -0.923388 10 6 0 -0.383863 1.744809 -0.175582 11 6 0 -0.807047 -0.943629 1.085685 12 1 0 1.481925 -2.381250 1.088687 13 1 0 3.721950 -1.715436 0.252148 14 1 0 -0.844553 -0.745275 2.175549 15 16 0 -2.191328 -0.033208 0.307285 16 8 0 -1.472064 1.434177 0.670211 17 1 0 -0.716953 1.775483 -1.235475 18 1 0 -0.966466 -2.033096 0.970988 19 8 0 -2.158857 -0.324916 -1.128438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393182 0.000000 3 C 2.430199 1.407712 0.000000 4 C 2.815877 2.434619 1.401586 0.000000 5 C 2.425751 2.794589 2.423745 1.409482 0.000000 6 C 1.406151 2.421205 2.802652 2.436496 1.395107 7 H 4.104355 2.753845 2.195893 3.374614 4.547833 8 H 1.088412 2.156836 3.417774 3.904286 3.411433 9 H 2.152990 1.089859 2.167526 3.420362 3.884434 10 C 3.774649 2.481874 1.496586 2.540924 3.818084 11 C 4.320852 3.828319 2.541091 1.505508 2.512320 12 H 3.411941 3.883509 3.410077 2.165272 1.088933 13 H 2.165391 3.406944 3.891313 3.422628 2.157649 14 H 4.788779 4.324668 3.088390 2.144445 2.977635 15 S 5.319816 4.421985 3.040085 2.774795 4.065943 16 O 4.817147 3.672977 2.403062 2.796217 4.195921 17 H 4.174373 2.891148 2.145893 3.157763 4.368068 18 H 4.836628 4.575302 3.408308 2.175758 2.687330 19 O 5.316866 4.452435 3.273915 3.174715 4.312929 6 7 8 9 10 6 C 0.000000 7 H 4.840166 0.000000 8 H 2.166558 4.818277 0.000000 9 H 3.409049 2.588775 2.481708 0.000000 10 C 4.297948 1.112405 4.638320 2.667017 0.000000 11 C 3.802620 3.897394 5.409214 4.705926 2.999596 12 H 2.154310 5.479547 4.309765 4.973344 4.701479 13 H 1.088667 5.907441 2.493707 4.306939 5.386459 14 H 4.239570 4.128207 5.854487 5.173083 3.455514 15 S 5.173518 3.496198 6.364863 4.997837 2.580976 16 O 5.026306 1.978356 5.780033 4.014712 1.412813 17 H 4.775568 1.808688 4.955315 2.903003 1.111424 18 H 4.059711 4.952088 5.903347 5.524794 3.990817 19 O 5.257023 3.925901 6.288045 4.956314 2.888304 11 12 13 14 15 11 C 0.000000 12 H 2.702990 0.000000 13 H 4.669291 2.482099 0.000000 14 H 1.108401 3.044697 5.049121 0.000000 15 S 1.830576 4.429073 6.148153 2.410655 0.000000 16 O 2.503762 4.843413 6.088728 2.722099 1.674000 17 H 3.576237 5.245496 5.839811 4.243299 2.797365 18 H 1.107027 2.475820 4.753827 1.767573 2.437282 19 O 2.666934 4.732805 6.198665 3.580562 1.465417 16 17 18 19 16 O 0.000000 17 H 2.078057 0.000000 18 H 3.516828 4.408629 0.000000 19 O 2.607917 2.549945 2.957577 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 -3.029934 0.563979 0.263700 2 6 0 -1.876413 1.336238 0.145541 3 6 0 -0.633305 0.725113 -0.105183 4 6 0 -0.547560 -0.667693 -0.236268 5 6 0 -1.719439 -1.441619 -0.116360 6 6 0 -2.950175 -0.833811 0.133001 7 1 0 0.409219 2.510794 -0.844393 8 1 0 -3.989364 1.038899 0.460134 9 1 0 -1.939162 2.420071 0.241257 10 6 0 0.565048 1.616424 -0.201536 11 6 0 0.756644 -1.358602 -0.533339 12 1 0 -1.662461 -2.523824 -0.222948 13 1 0 -3.849124 -1.440192 0.229892 14 1 0 0.845707 -1.519092 -1.626438 15 16 0 2.200817 -0.369542 0.002509 16 8 0 1.641538 0.963124 -0.842169 17 1 0 0.868177 1.952411 0.813594 18 1 0 0.803847 -2.365236 -0.075115 19 8 0 2.097323 -0.188290 1.452986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708962 0.7489196 0.6345516 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9114767801 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997180 0.074021 -0.012268 0.001800 Ang= 8.61 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) = -0.741139033024E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000839722 -0.004212200 0.001439004 2 6 0.000193517 -0.001986489 0.001282092 3 6 0.009225693 0.001297185 -0.000799971 4 6 -0.006079254 -0.005836598 0.003657301 5 6 -0.000103433 0.001011421 -0.000140373 6 6 -0.001627876 0.003636172 -0.001394057 7 1 0.001899435 -0.001103401 -0.000216891 8 1 -0.000256447 -0.000261156 0.000313523 9 1 -0.000313496 -0.000551038 -0.000100974 10 6 0.007653432 0.009659878 -0.003724087 11 6 0.006456912 -0.004988734 -0.003264499 12 1 0.000107986 0.000212112 -0.000447581 13 1 -0.000227615 0.000303328 0.000094018 14 1 -0.000082740 0.000599984 -0.000134868 15 16 -0.002894563 -0.017518090 0.006925342 16 8 -0.012291834 0.014016708 -0.000954790 17 1 -0.001490933 0.001377109 -0.001433057 18 1 0.001399076 0.001217668 -0.000933934 19 8 -0.000728137 0.003126140 -0.000166198 ------------------------------------------------------------------- Cartesian Forces: Max 0.017518090 RMS 0.004585754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014015771 RMS 0.002969213 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.19D-03 DEPred=-8.13D-03 R=-3.93D-01 Trust test=-3.93D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51969. Iteration 1 RMS(Cart)= 0.09266827 RMS(Int)= 0.06925198 Iteration 2 RMS(Cart)= 0.06305513 RMS(Int)= 0.01337717 Iteration 3 RMS(Cart)= 0.01321543 RMS(Int)= 0.00616308 Iteration 4 RMS(Cart)= 0.00022590 RMS(Int)= 0.00616011 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00616011 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00616011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R2 2.65724 -0.00502 -0.00654 0.00000 -0.00879 2.64845 R3 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R4 2.66019 -0.00147 -0.00357 0.00000 -0.00213 2.65806 R5 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R6 2.64861 0.00678 0.00571 0.00000 0.00735 2.65596 R7 2.82814 0.00995 0.00486 0.00000 0.00924 2.83738 R8 2.66354 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R9 2.84500 -0.00606 -0.01938 0.00000 -0.02453 2.82047 R10 2.63637 -0.00267 -0.00024 0.00000 -0.00170 2.63467 R11 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R12 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R13 2.10214 -0.00063 -0.00126 0.00000 -0.00126 2.10088 R14 2.66983 0.01395 0.01807 0.00000 0.02327 2.69310 R15 2.10029 0.00185 -0.00130 0.00000 -0.00130 2.09898 R16 2.09457 -0.00002 -0.00129 0.00000 -0.00129 2.09328 R17 3.45929 0.00132 0.00172 0.00000 -0.00211 3.45717 R18 2.09198 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R19 3.16340 0.01402 -0.00322 0.00000 -0.00227 3.16114 R20 2.76924 -0.00048 -0.00674 0.00000 -0.00674 2.76249 A1 2.08998 0.00084 0.00120 0.00000 0.00084 2.09082 A2 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A3 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A4 2.10090 0.00063 0.00198 0.00000 0.00539 2.10629 A5 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A6 2.09233 -0.00049 -0.00024 0.00000 -0.00195 2.09039 A7 2.09681 -0.00252 -0.00597 0.00000 -0.01012 2.08668 A8 2.04881 0.00230 0.00560 0.00000 -0.00843 2.04037 A9 2.13747 0.00020 0.00026 0.00000 0.01863 2.15610 A10 2.07925 -0.00059 0.00414 0.00000 0.00426 2.08351 A11 2.12645 0.00496 -0.01357 0.00000 -0.00491 2.12154 A12 2.07722 -0.00437 0.00955 0.00000 0.00089 2.07811 A13 2.10534 0.00061 -0.00179 0.00000 0.00027 2.10561 A14 2.08732 -0.00018 0.00191 0.00000 0.00089 2.08821 A15 2.09051 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A16 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A17 2.09275 -0.00055 0.00087 0.00000 0.00139 2.09414 A18 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A19 1.98654 0.00106 -0.03016 0.00000 -0.03838 1.94816 A20 1.94326 -0.00358 0.04838 0.00000 0.07965 2.02291 A21 1.91732 0.00012 0.01813 0.00000 0.01174 1.92905 A22 1.78899 0.00215 0.00993 0.00000 -0.00041 1.78858 A23 1.89968 -0.00030 0.00411 0.00000 0.00613 1.90581 A24 1.92424 0.00071 -0.05335 0.00000 -0.06288 1.86136 A25 1.90780 -0.00093 0.01486 0.00000 0.01540 1.92320 A26 1.95812 0.00144 -0.02248 0.00000 -0.01893 1.93920 A27 1.95257 -0.00092 0.00379 0.00000 0.00150 1.95406 A28 1.87918 -0.00093 0.00336 0.00000 0.00375 1.88294 A29 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A30 1.91399 0.00049 -0.00222 0.00000 -0.00470 1.90929 A31 1.58965 0.00323 0.05791 0.00000 0.07472 1.66437 A32 1.87638 0.00013 0.00093 0.00000 0.00200 1.87838 A33 1.95776 -0.00412 0.00040 0.00000 -0.00140 1.95636 A34 1.97565 0.00052 0.09352 0.00000 0.12713 2.10278 D1 0.00123 0.00008 0.00660 0.00000 0.00644 0.00767 D2 3.13559 0.00036 0.01027 0.00000 0.00968 -3.13792 D3 3.13882 0.00004 0.00578 0.00000 0.00591 -3.13845 D4 -0.01000 0.00032 0.00945 0.00000 0.00915 -0.00085 D5 -0.00196 0.00004 0.00334 0.00000 0.00362 0.00166 D6 3.13618 0.00000 0.00200 0.00000 0.00214 3.13832 D7 -3.13956 0.00008 0.00417 0.00000 0.00415 -3.13541 D8 -0.00142 0.00004 0.00283 0.00000 0.00267 0.00125 D9 -0.00136 -0.00016 -0.01084 0.00000 -0.01117 -0.01253 D10 -3.12768 0.00075 -0.03298 0.00000 -0.03442 3.12109 D11 -3.13571 -0.00044 -0.01452 0.00000 -0.01441 3.13307 D12 0.02115 0.00047 -0.03666 0.00000 -0.03766 -0.01651 D13 0.00217 0.00013 0.00520 0.00000 0.00587 0.00803 D14 3.11864 0.00015 0.02291 0.00000 0.02407 -3.14048 D15 3.12769 -0.00082 0.02842 0.00000 0.03047 -3.12502 D16 -0.03902 -0.00080 0.04613 0.00000 0.04867 0.00965 D17 -0.81757 0.00028 -0.34064 0.00000 -0.33641 -1.15397 D18 -2.82901 -0.00071 -0.36513 0.00000 -0.36351 3.09067 D19 1.31748 0.00073 -0.34357 0.00000 -0.34672 0.97076 D20 2.33968 0.00125 -0.36344 0.00000 -0.36038 1.97929 D21 0.32823 0.00025 -0.38792 0.00000 -0.38749 -0.05925 D22 -1.80846 0.00169 -0.36637 0.00000 -0.37070 -2.17916 D23 -0.00291 -0.00001 0.00464 0.00000 0.00409 0.00118 D24 3.13509 0.00014 0.00796 0.00000 0.00783 -3.14027 D25 -3.12010 -0.00016 -0.01269 0.00000 -0.01357 -3.13367 D26 0.01790 -0.00001 -0.00937 0.00000 -0.00982 0.00807 D27 -1.65398 0.00003 0.14543 0.00000 0.14515 -1.50884 D28 0.42921 -0.00084 0.14492 0.00000 0.14794 0.57715 D29 2.58883 0.00020 0.12835 0.00000 0.12889 2.71772 D30 1.46252 0.00010 0.16315 0.00000 0.16334 1.62586 D31 -2.73747 -0.00076 0.16264 0.00000 0.16613 -2.57135 D32 -0.57785 0.00027 0.14607 0.00000 0.14708 -0.43077 D33 0.00282 -0.00007 -0.00896 0.00000 -0.00889 -0.00608 D34 -3.13531 -0.00003 -0.00762 0.00000 -0.00742 3.14046 D35 -3.13518 -0.00022 -0.01229 0.00000 -0.01265 3.13536 D36 0.00988 -0.00018 -0.01095 0.00000 -0.01117 -0.00129 D37 -1.10773 0.00574 0.51962 0.00000 0.51488 -0.59285 D38 3.04517 0.00500 0.52336 0.00000 0.51929 -2.71873 D39 1.02497 0.00394 0.53570 0.00000 0.53785 1.56281 D40 -0.91799 0.00279 -0.03979 0.00000 -0.04494 -0.96293 D41 1.06622 -0.00043 -0.01690 0.00000 -0.01812 1.04810 D42 1.18189 0.00190 -0.03293 0.00000 -0.03497 1.14692 D43 -3.11709 -0.00131 -0.01004 0.00000 -0.00814 -3.12523 D44 -3.09901 0.00257 -0.02753 0.00000 -0.03014 -3.12915 D45 -1.11481 -0.00064 -0.00463 0.00000 -0.00331 -1.11812 D46 1.32236 -0.00473 -0.30505 0.00000 -0.29582 1.02654 D47 -0.58750 -0.00561 -0.33317 0.00000 -0.33175 -0.91925 Item Value Threshold Converged? Maximum Force 0.014016 0.000450 NO RMS Force 0.002969 0.000300 NO Maximum Displacement 0.712712 0.001800 NO RMS Displacement 0.158863 0.001200 NO Predicted change in Energy=-3.828543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.047131 0.218333 -0.446904 2 6 0 1.981147 1.113176 -0.521305 3 6 0 0.718508 0.769881 -0.005186 4 6 0 0.528229 -0.494814 0.577650 5 6 0 1.609069 -1.394377 0.643832 6 6 0 2.859804 -1.040769 0.139414 7 1 0 -0.136694 2.695886 0.523645 8 1 0 4.021144 0.494310 -0.846519 9 1 0 2.130428 2.089849 -0.981152 10 6 0 -0.361799 1.807760 -0.106056 11 6 0 -0.792730 -0.905996 1.137684 12 1 0 1.466246 -2.375678 1.093276 13 1 0 3.689615 -1.743394 0.196418 14 1 0 -0.883844 -0.569174 2.189011 15 16 0 -2.170122 -0.164733 0.188876 16 8 0 -1.648438 1.414930 0.364297 17 1 0 -0.493597 2.131544 -1.160343 18 1 0 -0.909714 -2.005455 1.156599 19 8 0 -2.057486 -0.630769 -1.192110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393773 0.000000 3 C 2.433476 1.406587 0.000000 4 C 2.811256 2.429878 1.405475 0.000000 5 C 2.420446 2.789948 2.428650 1.407768 0.000000 6 C 1.401498 2.418278 2.807938 2.434412 1.394207 7 H 4.149335 2.842911 2.172678 3.259695 4.448864 8 H 1.088373 2.156466 3.419237 3.899625 3.406815 9 H 2.151358 1.089786 2.165258 3.417219 3.879719 10 C 3.776674 2.478765 1.501476 2.561533 3.834102 11 C 4.303437 3.810996 2.529537 1.492528 2.500209 12 H 3.405913 3.878672 3.414714 2.164115 1.088737 13 H 2.162180 3.404994 3.896752 3.420329 2.156540 14 H 4.797998 4.287690 3.029043 2.143820 3.046827 15 S 5.269790 4.401186 3.042260 2.746123 4.000162 16 O 4.913071 3.748230 2.480935 2.903536 4.310650 17 H 4.087313 2.751327 2.158173 3.310967 4.484236 18 H 4.813843 4.571466 3.421015 2.164463 2.642086 19 O 5.228137 4.449930 3.328176 3.136312 4.171020 6 7 8 9 10 6 C 0.000000 7 H 4.805126 0.000000 8 H 2.162693 4.900194 0.000000 9 H 3.404178 2.787748 2.477636 0.000000 10 C 4.307331 1.111740 4.635043 2.656419 0.000000 11 C 3.788893 3.712275 5.391780 4.691418 3.016133 12 H 2.152635 5.349267 4.304316 4.968432 4.720307 13 H 1.088815 5.869832 2.490973 4.302498 5.395938 14 H 4.293967 3.740628 5.865521 5.119196 3.345097 15 S 5.105883 3.525627 6.311747 4.994680 2.692163 16 O 5.138607 1.987866 5.870074 4.067625 1.425127 17 H 4.795648 1.811540 4.812682 2.630466 1.110733 18 H 4.021760 4.806330 5.880023 5.530276 4.054025 19 O 5.110851 4.207125 6.191525 4.998488 3.162482 11 12 13 14 15 11 C 0.000000 12 H 2.695350 0.000000 13 H 4.656032 2.479417 0.000000 14 H 1.107718 3.160223 5.125012 0.000000 15 S 1.829457 4.350791 6.068669 2.412182 0.000000 16 O 2.591729 4.959977 6.204676 2.801938 1.672801 17 H 3.820609 5.406924 5.861332 4.320225 3.147065 18 H 1.105827 2.405465 4.705789 1.769024 2.431742 19 O 2.665201 4.548009 6.016237 3.579554 1.461848 16 17 18 19 16 O 0.000000 17 H 2.042479 0.000000 18 H 3.587825 4.759846 0.000000 19 O 2.602808 3.174450 2.953570 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 -3.011449 0.511359 0.343890 2 6 0 -1.881705 1.316159 0.207582 3 6 0 -0.639930 0.756528 -0.143552 4 6 0 -0.536421 -0.630743 -0.343862 5 6 0 -1.681484 -1.436744 -0.198926 6 6 0 -2.910393 -0.871330 0.138568 7 1 0 0.369316 2.394044 -1.153745 8 1 0 -3.968541 0.954160 0.613070 9 1 0 -1.964144 2.390382 0.371538 10 6 0 0.514548 1.704722 -0.293683 11 6 0 0.759094 -1.271668 -0.716011 12 1 0 -1.606022 -2.512042 -0.351860 13 1 0 -3.790315 -1.503348 0.247232 14 1 0 0.894545 -1.249979 -1.815203 15 16 0 2.171846 -0.390191 0.041647 16 8 0 1.775641 1.108844 -0.586188 17 1 0 0.651751 2.301158 0.633230 18 1 0 0.792035 -2.337699 -0.423871 19 8 0 1.999145 -0.441759 1.492342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760169 0.7572249 0.6365047 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9010303936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "H:\Desktop\EX 3\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027596 -0.004433 0.000686 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 -0.034229 0.005758 -0.001004 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776503496991E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333822 -0.001156781 0.000252765 2 6 -0.000024368 -0.000355211 0.000569477 3 6 0.001924797 -0.000573127 0.002073917 4 6 -0.001826921 -0.001045050 0.000616110 5 6 -0.000024108 0.000318780 -0.000126370 6 6 -0.000530162 0.000885553 -0.000443377 7 1 0.000286227 -0.000198382 0.000246328 8 1 -0.000077111 -0.000059268 0.000081023 9 1 -0.000105170 -0.000120033 -0.000074588 10 6 0.000704031 0.001539809 -0.002174664 11 6 0.002008326 -0.000660091 -0.001301247 12 1 0.000031473 0.000015604 -0.000136040 13 1 -0.000068519 0.000080121 0.000028615 14 1 -0.000069667 0.000291384 0.000071066 15 16 0.000532552 -0.004157124 0.001276576 16 8 -0.002231903 0.003895905 0.000234291 17 1 -0.000354972 0.000424201 -0.000735163 18 1 0.000371695 0.000264133 -0.000349448 19 8 -0.000212379 0.000609578 -0.000109271 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157124 RMS 0.001120905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003605882 RMS 0.000724205 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01721 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02515 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09836 0.10702 0.12176 0.12357 Eigenvalues --- 0.15450 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21730 0.22001 0.22684 0.23067 Eigenvalues --- 0.24278 0.24713 0.32492 0.32540 0.32888 Eigenvalues --- 0.33161 0.33230 0.34856 0.34900 0.34919 Eigenvalues --- 0.34998 0.35005 0.38366 0.39553 0.41448 Eigenvalues --- 0.43922 0.45746 0.46104 0.46435 0.50132 Eigenvalues --- 0.91979 RFO step: Lambda=-1.86295850D-04 EMin= 2.77226328D-04 Quartic linear search produced a step of -0.10440. Iteration 1 RMS(Cart)= 0.01809201 RMS(Int)= 0.00053895 Iteration 2 RMS(Cart)= 0.00027796 RMS(Int)= 0.00049549 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63385 -0.00018 0.00027 -0.00084 -0.00064 2.63321 R2 2.64845 -0.00140 -0.00040 -0.00147 -0.00205 2.64640 R3 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R4 2.65806 -0.00048 -0.00050 -0.00049 -0.00087 2.65720 R5 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R6 2.65596 0.00041 0.00038 -0.00254 -0.00206 2.65390 R7 2.83738 0.00249 0.00001 0.00322 0.00357 2.84095 R8 2.66030 -0.00066 -0.00047 -0.00040 -0.00081 2.65949 R9 2.82047 -0.00284 -0.00133 -0.00424 -0.00601 2.81446 R10 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R11 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R12 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R13 2.10088 0.00004 -0.00012 0.00027 0.00014 2.10103 R14 2.69310 0.00235 0.00120 0.00110 0.00274 2.69584 R15 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R16 2.09328 0.00016 -0.00012 0.00080 0.00067 2.09396 R17 3.45717 -0.00032 0.00057 -0.00261 -0.00237 3.45480 R18 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 R19 3.16114 0.00361 -0.00041 0.00730 0.00703 3.16816 R20 2.76249 -0.00011 -0.00065 0.00107 0.00041 2.76291 A1 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A2 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A3 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A4 2.10629 0.00020 -0.00017 0.00083 0.00094 2.10724 A5 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A6 2.09039 -0.00016 0.00015 -0.00088 -0.00088 2.08951 A7 2.08668 -0.00068 -0.00014 -0.00070 -0.00120 2.08549 A8 2.04037 -0.00012 0.00200 -0.00347 -0.00262 2.03776 A9 2.15610 0.00081 -0.00189 0.00432 0.00380 2.15990 A10 2.08351 0.00015 0.00039 0.00000 0.00043 2.08394 A11 2.12154 0.00085 -0.00221 0.00549 0.00391 2.12545 A12 2.07811 -0.00100 0.00183 -0.00553 -0.00436 2.07375 A13 2.10561 0.00008 -0.00039 0.00077 0.00054 2.10615 A14 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08808 A15 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08896 A16 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A17 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A18 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A19 1.94816 -0.00011 -0.00205 0.00198 -0.00077 1.94739 A20 2.02291 -0.00096 0.00140 -0.00824 -0.00432 2.01859 A21 1.92905 0.00050 0.00242 -0.00052 0.00142 1.93047 A22 1.78858 0.00003 0.00204 -0.00394 -0.00271 1.78587 A23 1.90581 0.00003 0.00019 0.00153 0.00186 1.90767 A24 1.86136 0.00054 -0.00415 0.00966 0.00471 1.86608 A25 1.92320 0.00011 0.00138 -0.00281 -0.00138 1.92182 A26 1.93920 0.00004 -0.00254 0.00629 0.00402 1.94322 A27 1.95406 -0.00040 0.00060 -0.00325 -0.00283 1.95123 A28 1.88294 -0.00024 0.00028 -0.00243 -0.00214 1.88079 A29 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 A30 1.90929 0.00027 0.00004 0.00034 0.00023 1.90952 A31 1.66437 0.00129 0.00383 -0.00108 0.00414 1.66850 A32 1.87838 0.00017 -0.00002 0.00121 0.00126 1.87964 A33 1.95636 -0.00078 0.00023 -0.00444 -0.00437 1.95199 A34 2.10278 -0.00162 0.00552 -0.01725 -0.00899 2.09379 D1 0.00767 0.00000 0.00065 -0.00259 -0.00195 0.00571 D2 -3.13792 0.00018 0.00105 0.00345 0.00447 -3.13345 D3 -3.13845 -0.00003 0.00054 -0.00285 -0.00230 -3.14076 D4 -0.00085 0.00015 0.00094 0.00319 0.00412 0.00326 D5 0.00166 0.00003 0.00029 -0.00156 -0.00125 0.00042 D6 3.13832 -0.00001 0.00018 -0.00023 -0.00004 3.13828 D7 -3.13541 0.00005 0.00040 -0.00130 -0.00090 -3.13630 D8 0.00125 0.00001 0.00029 0.00003 0.00031 0.00156 D9 -0.01253 -0.00003 -0.00101 0.00488 0.00387 -0.00866 D10 3.12109 0.00047 -0.00303 0.02437 0.02124 -3.14086 D11 3.13307 -0.00021 -0.00141 -0.00117 -0.00257 3.13050 D12 -0.01651 0.00029 -0.00343 0.01831 0.01481 -0.00170 D13 0.00803 0.00005 0.00043 -0.00303 -0.00257 0.00546 D14 -3.14048 0.00032 0.00209 -0.00829 -0.00614 3.13657 D15 -3.12502 -0.00048 0.00253 -0.02384 -0.02120 3.13697 D16 0.00965 -0.00022 0.00419 -0.02910 -0.02476 -0.01511 D17 -1.15397 -0.00016 -0.03331 0.06112 0.02811 -1.12587 D18 3.09067 0.00055 -0.03540 0.07047 0.03518 3.12584 D19 0.97076 0.00014 -0.03282 0.06406 0.03095 1.00171 D20 1.97929 0.00035 -0.03539 0.08142 0.04627 2.02556 D21 -0.05925 0.00106 -0.03748 0.09078 0.05334 -0.00591 D22 -2.17916 0.00066 -0.03490 0.08437 0.04911 -2.13005 D23 0.00118 -0.00003 0.00051 -0.00108 -0.00060 0.00057 D24 -3.14027 0.00010 0.00078 -0.00040 0.00038 -3.13989 D25 -3.13367 -0.00030 -0.00113 0.00400 0.00283 -3.13084 D26 0.00807 -0.00016 -0.00086 0.00469 0.00381 0.01188 D27 -1.50884 -0.00014 0.01406 -0.02209 -0.00807 -1.51690 D28 0.57715 -0.00034 0.01367 -0.02292 -0.00907 0.56808 D29 2.71772 -0.00024 0.01233 -0.02024 -0.00789 2.70983 D30 1.62586 0.00013 0.01572 -0.02731 -0.01160 1.61426 D31 -2.57135 -0.00007 0.01533 -0.02814 -0.01260 -2.58395 D32 -0.43077 0.00003 0.01399 -0.02546 -0.01142 -0.44219 D33 -0.00608 -0.00001 -0.00087 0.00339 0.00253 -0.00355 D34 3.14046 0.00003 -0.00076 0.00207 0.00132 -3.14141 D35 3.13536 -0.00015 -0.00115 0.00271 0.00155 3.13691 D36 -0.00129 -0.00010 -0.00103 0.00138 0.00034 -0.00095 D37 -0.59285 0.00018 0.05063 -0.09270 -0.04247 -0.63532 D38 -2.71873 0.00084 0.05092 -0.08775 -0.03720 -2.75593 D39 1.56281 0.00060 0.05147 -0.09144 -0.03989 1.52293 D40 -0.96293 0.00001 -0.00330 0.01755 0.01382 -0.94911 D41 1.04810 -0.00027 -0.00150 0.01265 0.01106 1.05916 D42 1.14692 0.00002 -0.00296 0.01634 0.01318 1.16010 D43 -3.12523 -0.00027 -0.00117 0.01144 0.01042 -3.11481 D44 -3.12915 0.00030 -0.00238 0.01713 0.01450 -3.11465 D45 -1.11812 0.00001 -0.00059 0.01222 0.01174 -1.10638 D46 1.02654 -0.00044 -0.03040 0.04122 0.01155 1.03809 D47 -0.91925 -0.00104 -0.03230 0.04154 0.00935 -0.90990 Item Value Threshold Converged? Maximum Force 0.003606 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085445 0.001800 NO RMS Displacement 0.018074 0.001200 NO Predicted change in Energy=-9.262279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.049761 0.221173 -0.435918 2 6 0 1.985270 1.117615 -0.506028 3 6 0 0.720332 0.772329 0.001817 4 6 0 0.528289 -0.494786 0.576126 5 6 0 1.607849 -1.395419 0.639478 6 6 0 2.859416 -1.041088 0.139953 7 1 0 -0.133507 2.713829 0.478430 8 1 0 4.025014 0.498521 -0.831245 9 1 0 2.135772 2.095907 -0.961821 10 6 0 -0.363794 1.806532 -0.121499 11 6 0 -0.787851 -0.911311 1.135083 12 1 0 1.462883 -2.379305 1.082436 13 1 0 3.687942 -1.745323 0.193718 14 1 0 -0.872144 -0.589127 2.191928 15 16 0 -2.172368 -0.156704 0.209878 16 8 0 -1.642288 1.424359 0.383006 17 1 0 -0.509073 2.096321 -1.185105 18 1 0 -0.903489 -2.010739 1.137291 19 8 0 -2.081112 -0.612275 -1.176401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393436 0.000000 3 C 2.433439 1.406129 0.000000 4 C 2.809742 2.427691 1.404383 0.000000 5 C 2.418461 2.787466 2.427639 1.407339 0.000000 6 C 1.400415 2.416903 2.807712 2.433690 1.393375 7 H 4.145185 2.829536 2.173849 3.277610 4.465890 8 H 1.088267 2.156293 3.419048 3.898004 3.404808 9 H 2.150948 1.089704 2.164239 3.414817 3.877141 10 C 3.776848 2.478018 1.503366 2.564869 3.836528 11 C 4.298584 3.807885 2.528547 1.489346 2.493866 12 H 3.403831 3.876152 3.413491 2.163615 1.088696 13 H 2.161209 3.403696 3.896423 3.419574 2.155904 14 H 4.789937 4.284478 3.030863 2.140311 3.034893 15 S 5.275459 4.407081 3.045341 2.746267 4.001126 16 O 4.912597 3.747486 2.480407 2.903759 4.310489 17 H 4.091792 2.764192 2.161752 3.300286 4.472439 18 H 4.804644 4.564211 3.416367 2.159400 2.633108 19 O 5.250601 4.469607 3.339673 3.145494 4.185591 6 7 8 9 10 6 C 0.000000 7 H 4.813684 0.000000 8 H 2.161536 4.890413 0.000000 9 H 3.402691 2.757858 2.477484 0.000000 10 C 4.308872 1.111816 4.634250 2.652869 0.000000 11 C 3.782814 3.741791 5.386812 4.689130 3.024151 12 H 2.151605 5.371527 4.302159 4.965813 4.723075 13 H 1.088712 5.879505 2.489779 4.301111 5.397370 14 H 4.282454 3.793571 5.857022 5.118897 3.368908 15 S 5.109390 3.531151 6.318290 5.000720 2.689803 16 O 5.138369 1.987022 5.869403 4.066113 1.426579 17 H 4.790181 1.813757 4.820387 2.654254 1.111909 18 H 4.011778 4.832030 5.870406 5.523398 4.055537 19 O 5.130837 4.194591 6.215929 5.016215 3.148432 11 12 13 14 15 11 C 0.000000 12 H 2.687672 0.000000 13 H 4.649137 2.478436 0.000000 14 H 1.108075 3.144529 5.111166 0.000000 15 S 1.828202 4.349294 6.071837 2.409584 0.000000 16 O 2.598275 4.959752 6.204358 2.814151 1.676519 17 H 3.808784 5.390879 5.854427 4.329873 3.128681 18 H 1.105495 2.395531 4.694893 1.770373 2.430554 19 O 2.665503 4.559018 6.036805 3.578797 1.462068 16 17 18 19 16 O 0.000000 17 H 2.048092 0.000000 18 H 3.593698 4.734662 0.000000 19 O 2.602344 3.131752 2.948843 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 -3.015392 0.512142 0.335157 2 6 0 -1.886116 1.316431 0.195454 3 6 0 -0.642256 0.755906 -0.144872 4 6 0 -0.538090 -0.631607 -0.335260 5 6 0 -1.682842 -1.436970 -0.188509 6 6 0 -2.912512 -0.871046 0.141849 7 1 0 0.368603 2.421636 -1.108786 8 1 0 -3.973603 0.956024 0.598073 9 1 0 -1.969003 2.391313 0.354246 10 6 0 0.516257 1.705654 -0.271109 11 6 0 0.752264 -1.278218 -0.702730 12 1 0 -1.606154 -2.513219 -0.333650 13 1 0 -3.791983 -1.503052 0.253169 14 1 0 0.881569 -1.272387 -1.803218 15 16 0 2.173124 -0.391699 0.030459 16 8 0 1.770704 1.109819 -0.597408 17 1 0 0.663130 2.271690 0.674605 18 1 0 0.782293 -2.339283 -0.393928 19 8 0 2.020207 -0.432231 1.483942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0820128 0.7561353 0.6347369 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8688036561 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000934 -0.000908 -0.000079 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777919329728E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.000174401 -0.000361520 -0.000014120 2 6 0.000104930 0.000103207 -0.000060342 3 6 0.000920675 0.000627240 0.000427230 4 6 -0.000732100 -0.000682358 0.000559251 5 6 0.000182645 -0.000351383 0.000160918 6 6 0.000114890 0.000213151 -0.000174092 7 1 0.000242493 -0.000153923 0.000000200 8 1 0.000014125 0.000039030 0.000031976 9 1 0.000024025 0.000042432 0.000024738 10 6 0.000374044 0.000753604 -0.001043337 11 6 0.000163354 -0.000509340 -0.000619102 12 1 0.000023860 -0.000089234 -0.000085851 13 1 0.000014313 -0.000036267 0.000006187 14 1 -0.000137504 0.000131117 0.000222585 15 16 -0.000028373 -0.003187793 0.001150939 16 8 -0.001139587 0.002959298 -0.000399414 17 1 -0.000219557 -0.000018162 0.000058816 18 1 -0.000032347 -0.000104895 -0.000172819 19 8 -0.000064286 0.000625797 -0.000073765 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187793 RMS 0.000701522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002627754 RMS 0.000418838 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.42D-04 DEPred=-9.26D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6057D-01 4.1611D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01157 0.01615 0.01727 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02517 0.04462 0.05922 0.06310 0.06743 Eigenvalues --- 0.07102 0.09929 0.10724 0.12135 0.12338 Eigenvalues --- 0.14935 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19913 0.21149 0.22000 0.22702 0.22964 Eigenvalues --- 0.24433 0.24701 0.31934 0.32501 0.32653 Eigenvalues --- 0.33169 0.33299 0.33805 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37180 0.39712 0.41562 Eigenvalues --- 0.42612 0.44728 0.45814 0.46174 0.54831 Eigenvalues --- 0.91977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.55924725D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98009 -0.98009 Iteration 1 RMS(Cart)= 0.03916140 RMS(Int)= 0.00100760 Iteration 2 RMS(Cart)= 0.00120893 RMS(Int)= 0.00031746 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00031746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 0.00029 -0.00062 0.00106 0.00049 2.63371 R2 2.64640 -0.00011 -0.00201 0.00146 -0.00042 2.64598 R3 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R4 2.65720 0.00029 -0.00085 0.00163 0.00070 2.65790 R5 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R6 2.65390 0.00132 -0.00202 0.00236 0.00006 2.65396 R7 2.84095 0.00128 0.00350 0.00077 0.00395 2.84490 R8 2.65949 0.00048 -0.00079 0.00321 0.00236 2.66185 R9 2.81446 -0.00014 -0.00589 0.00403 -0.00169 2.81276 R10 2.63310 0.00018 -0.00154 0.00171 0.00025 2.63334 R11 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R12 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R13 2.10103 -0.00008 0.00014 0.00011 0.00025 2.10128 R14 2.69584 0.00131 0.00269 0.00092 0.00343 2.69927 R15 2.10120 -0.00003 0.00218 -0.00115 0.00102 2.10223 R16 2.09396 0.00026 0.00066 0.00197 0.00263 2.09658 R17 3.45480 -0.00019 -0.00232 -0.00303 -0.00507 3.44973 R18 2.08908 0.00011 -0.00062 0.00147 0.00085 2.08993 R19 3.16816 0.00263 0.00689 0.00770 0.01468 3.18285 R20 2.76291 -0.00013 0.00041 0.00008 0.00049 2.76340 A1 2.09061 0.00013 -0.00020 -0.00022 -0.00040 2.09021 A2 2.09713 -0.00009 0.00035 -0.00040 -0.00006 2.09708 A3 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09589 A4 2.10724 0.00010 0.00093 0.00040 0.00112 2.10836 A5 2.08644 -0.00006 -0.00006 -0.00045 -0.00042 2.08602 A6 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08879 A7 2.08549 -0.00025 -0.00117 0.00066 -0.00031 2.08517 A8 2.03776 0.00005 -0.00257 -0.00209 -0.00387 2.03388 A9 2.15990 0.00020 0.00373 0.00139 0.00377 2.16367 A10 2.08394 -0.00015 0.00042 -0.00155 -0.00106 2.08288 A11 2.12545 0.00034 0.00384 0.00307 0.00620 2.13165 A12 2.07375 -0.00019 -0.00428 -0.00153 -0.00519 2.06855 A13 2.10615 0.00002 0.00053 0.00059 0.00096 2.10712 A14 2.08808 0.00005 -0.00013 0.00021 0.00015 2.08823 A15 2.08896 -0.00007 -0.00040 -0.00080 -0.00113 2.08783 A16 2.09291 0.00015 -0.00046 0.00013 -0.00029 2.09262 A17 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A18 2.09598 -0.00009 0.00032 -0.00029 0.00001 2.09598 A19 1.94739 -0.00012 -0.00075 0.00003 -0.00024 1.94715 A20 2.01859 -0.00015 -0.00424 -0.00071 -0.00657 2.01202 A21 1.93047 0.00011 0.00140 -0.00255 -0.00092 1.92956 A22 1.78587 -0.00002 -0.00266 0.00126 -0.00099 1.78488 A23 1.90767 0.00006 0.00182 0.00150 0.00322 1.91089 A24 1.86608 0.00013 0.00462 0.00093 0.00613 1.87221 A25 1.92182 0.00011 -0.00135 -0.00061 -0.00182 1.92000 A26 1.94322 0.00000 0.00394 0.00714 0.01068 1.95390 A27 1.95123 -0.00003 -0.00278 0.00018 -0.00250 1.94873 A28 1.88079 -0.00022 -0.00210 -0.00348 -0.00561 1.87518 A29 1.85386 0.00007 0.00196 -0.00009 0.00181 1.85568 A30 1.90952 0.00007 0.00022 -0.00366 -0.00318 1.90635 A31 1.66850 0.00082 0.00405 0.00504 0.00838 1.67689 A32 1.87964 0.00018 0.00124 0.00095 0.00219 1.88183 A33 1.95199 -0.00077 -0.00428 -0.01035 -0.01444 1.93755 A34 2.09379 -0.00079 -0.00881 -0.00666 -0.01654 2.07725 D1 0.00571 0.00005 -0.00191 0.00110 -0.00080 0.00491 D2 -3.13345 0.00005 0.00438 -0.00017 0.00422 -3.12923 D3 -3.14076 0.00003 -0.00226 0.00089 -0.00136 3.14107 D4 0.00326 0.00003 0.00404 -0.00038 0.00366 0.00693 D5 0.00042 -0.00001 -0.00122 -0.00376 -0.00499 -0.00457 D6 3.13828 -0.00004 -0.00004 -0.00245 -0.00250 3.13577 D7 -3.13630 0.00001 -0.00088 -0.00355 -0.00443 -3.14073 D8 0.00156 -0.00003 0.00030 -0.00225 -0.00195 -0.00039 D9 -0.00866 -0.00005 0.00379 0.00361 0.00740 -0.00126 D10 -3.14086 0.00019 0.02082 0.00826 0.02909 -3.11177 D11 3.13050 -0.00004 -0.00251 0.00488 0.00237 3.13287 D12 -0.00170 0.00020 0.01451 0.00954 0.02406 0.02236 D13 0.00546 0.00001 -0.00252 -0.00561 -0.00815 -0.00268 D14 3.13657 0.00020 -0.00602 -0.00733 -0.01331 3.12326 D15 3.13697 -0.00025 -0.02077 -0.01063 -0.03159 3.10537 D16 -0.01511 -0.00006 -0.02427 -0.01235 -0.03675 -0.05187 D17 -1.12587 0.00010 0.02755 0.04198 0.06937 -1.05649 D18 3.12584 0.00032 0.03448 0.04081 0.07527 -3.08208 D19 1.00171 0.00017 0.03033 0.04213 0.07268 1.07438 D20 2.02556 0.00035 0.04535 0.04686 0.09217 2.11773 D21 -0.00591 0.00057 0.05228 0.04569 0.09806 0.09215 D22 -2.13005 0.00042 0.04813 0.04701 0.09548 -2.03457 D23 0.00057 0.00003 -0.00059 0.00300 0.00244 0.00301 D24 -3.13989 0.00010 0.00037 0.00542 0.00582 -3.13407 D25 -3.13084 -0.00016 0.00277 0.00464 0.00735 -3.12350 D26 0.01188 -0.00009 0.00373 0.00706 0.01073 0.02261 D27 -1.51690 -0.00012 -0.00791 -0.02092 -0.02891 -1.54581 D28 0.56808 -0.00032 -0.00889 -0.02110 -0.03027 0.53781 D29 2.70983 -0.00026 -0.00773 -0.02053 -0.02843 2.68140 D30 1.61426 0.00008 -0.01137 -0.02263 -0.03400 1.58026 D31 -2.58395 -0.00012 -0.01235 -0.02281 -0.03537 -2.61931 D32 -0.44219 -0.00006 -0.01119 -0.02224 -0.03353 -0.47572 D33 -0.00355 -0.00003 0.00248 0.00171 0.00417 0.00062 D34 -3.14141 0.00000 0.00129 0.00040 0.00169 -3.13972 D35 3.13691 -0.00010 0.00152 -0.00071 0.00079 3.13770 D36 -0.00095 -0.00007 0.00033 -0.00202 -0.00169 -0.00264 D37 -0.63532 0.00026 -0.04162 -0.03831 -0.07948 -0.71480 D38 -2.75593 0.00051 -0.03646 -0.03883 -0.07492 -2.83085 D39 1.52293 0.00041 -0.03909 -0.04140 -0.08043 1.44250 D40 -0.94911 0.00023 0.01354 0.02220 0.03579 -0.91332 D41 1.05916 -0.00023 0.01084 0.01327 0.02409 1.08325 D42 1.16010 0.00023 0.01292 0.02353 0.03637 1.19647 D43 -3.11481 -0.00024 0.01021 0.01459 0.02467 -3.09014 D44 -3.11465 0.00023 0.01421 0.01965 0.03388 -3.08077 D45 -1.10638 -0.00023 0.01151 0.01071 0.02218 -1.08420 D46 1.03809 -0.00032 0.01132 0.00692 0.01782 1.05591 D47 -0.90990 -0.00071 0.00916 0.00624 0.01536 -0.89455 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.182457 0.001800 NO RMS Displacement 0.039075 0.001200 NO Predicted change in Energy=-1.000526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059251 0.230027 -0.413941 2 6 0 1.994147 1.126231 -0.482953 3 6 0 0.723702 0.774068 0.007142 4 6 0 0.528678 -0.497325 0.570980 5 6 0 1.609638 -1.398379 0.632246 6 6 0 2.864477 -1.039314 0.144076 7 1 0 -0.120527 2.743885 0.381878 8 1 0 4.037789 0.513347 -0.796842 9 1 0 2.147237 2.108946 -0.928598 10 6 0 -0.366549 1.799961 -0.151895 11 6 0 -0.784161 -0.923436 1.128084 12 1 0 1.462254 -2.387989 1.061969 13 1 0 3.692376 -1.744639 0.195098 14 1 0 -0.853584 -0.637106 2.197713 15 16 0 -2.182548 -0.135149 0.258809 16 8 0 -1.625664 1.445991 0.422245 17 1 0 -0.543948 2.017749 -1.228299 18 1 0 -0.905594 -2.022099 1.091912 19 8 0 -2.140074 -0.564262 -1.138495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393697 0.000000 3 C 2.434765 1.406500 0.000000 4 C 2.811211 2.427820 1.404417 0.000000 5 C 2.418180 2.786607 2.427996 1.408590 0.000000 6 C 1.400195 2.416656 2.808918 2.435560 1.393506 7 H 4.130835 2.799389 2.175621 3.310992 4.496055 8 H 1.088311 2.156531 3.420167 3.899520 3.404837 9 H 2.151041 1.089846 2.164246 3.414837 3.876413 10 C 3.777495 2.477175 1.505456 2.569339 3.840517 11 C 4.298853 3.809931 2.532130 1.488450 2.490321 12 H 3.403339 3.875492 3.414195 2.165005 1.088904 13 H 2.161268 3.403767 3.897722 3.421413 2.156106 14 H 4.783611 4.290094 3.045955 2.139263 3.016237 15 S 5.297395 4.425615 3.055536 2.753065 4.014458 16 O 4.911844 3.744952 2.478571 2.905131 4.312971 17 H 4.103921 2.791464 2.163329 3.273152 4.446289 18 H 4.802047 4.560776 3.413192 2.157184 2.631864 19 O 5.309317 4.514342 3.362264 3.170019 4.229848 6 7 8 9 10 6 C 0.000000 7 H 4.824872 0.000000 8 H 2.161654 4.863771 0.000000 9 H 3.402441 2.695041 2.477394 0.000000 10 C 4.311451 1.111950 4.633522 2.649124 0.000000 11 C 3.780775 3.800853 5.387104 4.692374 3.038032 12 H 2.151204 5.413303 4.301897 4.965278 4.728310 13 H 1.088808 5.892365 2.490332 4.301193 5.399951 14 H 4.266517 3.907138 5.849482 5.130258 3.420111 15 S 5.128658 3.543433 6.342518 5.019256 2.685364 16 O 5.139600 1.987863 5.867768 4.061905 1.428392 17 H 4.779791 1.816378 4.841663 2.709357 1.112450 18 H 4.009700 4.882119 5.867957 5.519761 4.055338 19 O 5.188082 4.163405 6.280443 5.056791 3.115818 11 12 13 14 15 11 C 0.000000 12 H 2.682474 0.000000 13 H 4.645882 2.477662 0.000000 14 H 1.109464 3.117469 5.089484 0.000000 15 S 1.825519 4.359465 6.091736 2.403633 0.000000 16 O 2.611613 4.964261 6.205906 2.843886 1.684290 17 H 3.776349 5.355436 5.841923 4.345306 3.087307 18 H 1.105945 2.396138 4.692823 1.773050 2.425954 19 O 2.665499 4.598347 6.098297 3.576401 1.462327 16 17 18 19 16 O 0.000000 17 H 2.054583 0.000000 18 H 3.604803 4.672743 0.000000 19 O 2.596467 3.036850 2.936655 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 -3.028745 0.516211 0.313218 2 6 0 -1.897273 1.317817 0.173255 3 6 0 -0.648249 0.752214 -0.140235 4 6 0 -0.542712 -0.637629 -0.312244 5 6 0 -1.690549 -1.440547 -0.164193 6 6 0 -2.923426 -0.869991 0.146195 7 1 0 0.358960 2.468881 -1.018821 8 1 0 -3.989942 0.964942 0.556451 9 1 0 -1.981409 2.395056 0.315521 10 6 0 0.516607 1.701708 -0.229500 11 6 0 0.744169 -1.296012 -0.667140 12 1 0 -1.613012 -2.519433 -0.289507 13 1 0 -3.803669 -1.500652 0.259963 14 1 0 0.860478 -1.332449 -1.769889 15 16 0 2.181009 -0.392558 0.005006 16 8 0 1.756100 1.111188 -0.623511 17 1 0 0.686396 2.204621 0.748148 18 1 0 0.776570 -2.344356 -0.316373 19 8 0 2.072719 -0.400976 1.463294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0975208 0.7512908 0.6292364 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6260088974 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003491 -0.002103 -0.000561 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779166829619E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 -0.000085288 0.000060461 0.000047943 2 6 0.000129734 -0.000195242 -0.000224127 3 6 0.000356446 0.000743941 -0.000941987 4 6 0.000652141 -0.000558132 0.000406009 5 6 -0.000061501 0.000122585 -0.000051804 6 6 -0.000115110 0.000136663 0.000215261 7 1 -0.000102617 -0.000271570 -0.000241166 8 1 -0.000019659 0.000022561 0.000036166 9 1 0.000062450 0.000014136 0.000139408 10 6 -0.000246541 -0.000365385 0.000544908 11 6 -0.000646936 0.000029666 -0.000030347 12 1 -0.000004867 0.000101990 -0.000008376 13 1 -0.000047420 -0.000015977 -0.000038140 14 1 0.000158964 -0.000192714 -0.000041614 15 16 -0.000124553 -0.000761045 0.000792899 16 8 0.000164721 0.001104269 -0.000827017 17 1 -0.000028667 -0.000129041 0.000512734 18 1 -0.000045479 -0.000161143 -0.000026563 19 8 0.000004182 0.000313975 -0.000264189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104269 RMS 0.000362190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629084 RMS 0.000187285 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.25D-04 DEPred=-1.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 4.3823D-01 8.4357D-01 Trust test= 1.25D+00 RLast= 2.81D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00678 0.01238 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04425 0.05704 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12159 0.12311 Eigenvalues --- 0.14754 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19666 0.21350 0.22000 0.22727 0.23089 Eigenvalues --- 0.24527 0.24664 0.31733 0.32506 0.32751 Eigenvalues --- 0.33174 0.33445 0.34818 0.34882 0.34936 Eigenvalues --- 0.35005 0.35041 0.38009 0.41457 0.41539 Eigenvalues --- 0.42728 0.44538 0.45834 0.46285 0.55620 Eigenvalues --- 0.92018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.40716681D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35943 -0.41087 0.05145 Iteration 1 RMS(Cart)= 0.03154075 RMS(Int)= 0.00067509 Iteration 2 RMS(Cart)= 0.00079395 RMS(Int)= 0.00022112 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00022112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63371 -0.00017 0.00021 -0.00094 -0.00069 2.63301 R2 2.64598 0.00000 -0.00004 -0.00041 -0.00035 2.64563 R3 2.05661 -0.00002 0.00004 -0.00019 -0.00015 2.05646 R4 2.65790 0.00002 0.00030 -0.00044 -0.00021 2.65769 R5 2.05951 -0.00004 0.00010 -0.00015 -0.00004 2.05947 R6 2.65396 0.00063 0.00013 -0.00067 -0.00071 2.65325 R7 2.84490 0.00000 0.00124 -0.00052 0.00052 2.84542 R8 2.66185 -0.00035 0.00089 -0.00159 -0.00074 2.66111 R9 2.81276 0.00059 -0.00030 0.00077 0.00059 2.81335 R10 2.63334 -0.00014 0.00017 -0.00108 -0.00085 2.63250 R11 2.05773 -0.00010 0.00014 -0.00037 -0.00022 2.05750 R12 2.05755 -0.00003 0.00008 -0.00024 -0.00017 2.05738 R13 2.10128 -0.00037 0.00008 -0.00054 -0.00046 2.10082 R14 2.69927 -0.00040 0.00109 -0.00256 -0.00159 2.69768 R15 2.10223 -0.00052 0.00025 -0.00062 -0.00037 2.10186 R16 2.09658 -0.00010 0.00091 0.00015 0.00106 2.09765 R17 3.44973 0.00004 -0.00170 -0.00136 -0.00289 3.44684 R18 2.08993 0.00017 0.00034 0.00079 0.00112 2.09106 R19 3.18285 0.00051 0.00492 0.00207 0.00703 3.18988 R20 2.76340 0.00016 0.00015 0.00057 0.00072 2.76412 A1 2.09021 0.00004 -0.00013 -0.00015 -0.00028 2.08993 A2 2.09708 -0.00004 -0.00004 0.00002 -0.00003 2.09705 A3 2.09589 0.00000 0.00017 0.00014 0.00031 2.09619 A4 2.10836 -0.00008 0.00035 -0.00041 -0.00021 2.10815 A5 2.08602 0.00001 -0.00015 0.00009 0.00002 2.08604 A6 2.08879 0.00007 -0.00021 0.00033 0.00019 2.08898 A7 2.08517 -0.00004 -0.00005 0.00043 0.00054 2.08571 A8 2.03388 0.00037 -0.00126 0.00053 -0.00012 2.03377 A9 2.16367 -0.00033 0.00116 -0.00090 -0.00058 2.16309 A10 2.08288 -0.00006 -0.00040 -0.00026 -0.00062 2.08226 A11 2.13165 -0.00002 0.00203 0.00197 0.00349 2.13515 A12 2.06855 0.00008 -0.00164 -0.00174 -0.00293 2.06562 A13 2.10712 0.00000 0.00032 0.00017 0.00038 2.10749 A14 2.08823 -0.00003 0.00006 -0.00031 -0.00020 2.08803 A15 2.08783 0.00003 -0.00038 0.00015 -0.00018 2.08765 A16 2.09262 0.00013 -0.00008 0.00022 0.00017 2.09279 A17 2.09458 -0.00004 0.00010 0.00006 0.00014 2.09471 A18 2.09598 -0.00009 -0.00001 -0.00028 -0.00031 2.09568 A19 1.94715 -0.00002 -0.00005 0.00232 0.00260 1.94975 A20 2.01202 0.00056 -0.00214 -0.00198 -0.00523 2.00678 A21 1.92956 -0.00013 -0.00040 -0.00200 -0.00222 1.92734 A22 1.78488 -0.00024 -0.00022 -0.00089 -0.00079 1.78408 A23 1.91089 0.00001 0.00106 -0.00022 0.00077 1.91166 A24 1.87221 -0.00021 0.00196 0.00296 0.00530 1.87751 A25 1.92000 -0.00010 -0.00058 -0.00302 -0.00351 1.91650 A26 1.95390 0.00004 0.00363 0.00596 0.00923 1.96313 A27 1.94873 0.00000 -0.00075 -0.00227 -0.00293 1.94580 A28 1.87518 0.00004 -0.00191 0.00099 -0.00088 1.87430 A29 1.85568 -0.00004 0.00055 -0.00066 -0.00016 1.85552 A30 1.90635 0.00006 -0.00115 -0.00123 -0.00220 1.90415 A31 1.67689 0.00016 0.00280 0.00036 0.00263 1.67951 A32 1.88183 0.00014 0.00072 0.00070 0.00137 1.88320 A33 1.93755 -0.00041 -0.00496 -0.00586 -0.01069 1.92687 A34 2.07725 -0.00015 -0.00548 -0.00819 -0.01445 2.06280 D1 0.00491 0.00006 -0.00019 0.00019 0.00001 0.00492 D2 -3.12923 -0.00008 0.00129 -0.00269 -0.00138 -3.13061 D3 3.14107 0.00007 -0.00037 0.00149 0.00113 -3.14099 D4 0.00693 -0.00007 0.00110 -0.00138 -0.00027 0.00666 D5 -0.00457 0.00000 -0.00173 0.00027 -0.00146 -0.00603 D6 3.13577 -0.00004 -0.00090 -0.00051 -0.00142 3.13435 D7 -3.14073 -0.00001 -0.00154 -0.00104 -0.00258 3.13988 D8 -0.00039 -0.00005 -0.00071 -0.00182 -0.00253 -0.00292 D9 -0.00126 -0.00006 0.00246 0.00020 0.00266 0.00140 D10 -3.11177 -0.00011 0.00936 -0.00158 0.00782 -3.10394 D11 3.13287 0.00008 0.00098 0.00308 0.00405 3.13692 D12 0.02236 0.00003 0.00789 0.00129 0.00922 0.03158 D13 -0.00268 -0.00001 -0.00280 -0.00103 -0.00384 -0.00652 D14 3.12326 0.00004 -0.00447 -0.00342 -0.00786 3.11540 D15 3.10537 0.00006 -0.01027 0.00092 -0.00940 3.09597 D16 -0.05187 0.00010 -0.01194 -0.00146 -0.01342 -0.06529 D17 -1.05649 0.00018 0.02349 0.03645 0.05983 -0.99666 D18 -3.08208 0.00013 0.02524 0.03727 0.06250 -3.01957 D19 1.07438 0.00009 0.02453 0.03637 0.06105 1.13544 D20 2.11773 0.00012 0.03075 0.03455 0.06523 2.18296 D21 0.09215 0.00007 0.03250 0.03537 0.06790 0.16005 D22 -2.03457 0.00003 0.03179 0.03447 0.06645 -1.96812 D23 0.00301 0.00007 0.00091 0.00150 0.00243 0.00544 D24 -3.13407 0.00001 0.00207 -0.00001 0.00207 -3.13199 D25 -3.12350 0.00003 0.00250 0.00376 0.00624 -3.11726 D26 0.02261 -0.00003 0.00366 0.00225 0.00588 0.02849 D27 -1.54581 -0.00022 -0.00997 -0.02635 -0.03633 -1.58214 D28 0.53781 -0.00021 -0.01041 -0.02328 -0.03384 0.50397 D29 2.68140 -0.00011 -0.00981 -0.02218 -0.03210 2.64930 D30 1.58026 -0.00018 -0.01162 -0.02870 -0.04030 1.53996 D31 -2.61931 -0.00017 -0.01206 -0.02563 -0.03781 -2.65712 D32 -0.47572 -0.00006 -0.01146 -0.02454 -0.03607 -0.51179 D33 0.00062 -0.00007 0.00137 -0.00112 0.00024 0.00086 D34 -3.13972 -0.00003 0.00054 -0.00034 0.00019 -3.13953 D35 3.13770 -0.00001 0.00020 0.00039 0.00059 3.13829 D36 -0.00264 0.00003 -0.00063 0.00117 0.00055 -0.00209 D37 -0.71480 0.00011 -0.02638 -0.03886 -0.06499 -0.77979 D38 -2.83085 -0.00001 -0.02501 -0.04004 -0.06483 -2.89568 D39 1.44250 0.00017 -0.02686 -0.04054 -0.06739 1.37511 D40 -0.91332 0.00022 0.01215 0.01634 0.02855 -0.88477 D41 1.08325 -0.00012 0.00809 0.01032 0.01839 1.10164 D42 1.19647 0.00014 0.01240 0.01687 0.02924 1.22572 D43 -3.09014 -0.00020 0.00833 0.01085 0.01908 -3.07106 D44 -3.08077 0.00015 0.01143 0.01600 0.02748 -3.05330 D45 -1.08420 -0.00020 0.00737 0.00998 0.01732 -1.06688 D46 1.05591 -0.00024 0.00581 0.01336 0.01878 1.07469 D47 -0.89455 -0.00036 0.00504 0.01399 0.01894 -0.87561 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.137790 0.001800 NO RMS Displacement 0.031515 0.001200 NO Predicted change in Energy=-2.696681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.066011 0.236567 -0.398656 2 6 0 1.999240 1.129693 -0.474137 3 6 0 0.725638 0.771872 0.003186 4 6 0 0.529602 -0.500477 0.563572 5 6 0 1.612160 -1.398638 0.629903 6 6 0 2.869548 -1.035070 0.153036 7 1 0 -0.109404 2.759553 0.308963 8 1 0 4.047318 0.524473 -0.770671 9 1 0 2.153784 2.114901 -0.913678 10 6 0 -0.368784 1.791164 -0.171491 11 6 0 -0.782838 -0.933005 1.117491 12 1 0 1.464001 -2.389920 1.055180 13 1 0 3.698350 -1.738896 0.208045 14 1 0 -0.836371 -0.682150 2.197474 15 16 0 -2.190448 -0.113052 0.296972 16 8 0 -1.605704 1.461966 0.460615 17 1 0 -0.577027 1.955959 -1.251580 18 1 0 -0.911122 -2.029782 1.046425 19 8 0 -2.187055 -0.514650 -1.109521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393331 0.000000 3 C 2.434209 1.406391 0.000000 4 C 2.811136 2.427782 1.404042 0.000000 5 C 2.417750 2.785892 2.426893 1.408199 0.000000 6 C 1.400009 2.415985 2.807818 2.435092 1.393057 7 H 4.116969 2.777781 2.177538 3.331809 4.511910 8 H 1.088232 2.156119 3.419593 3.899365 3.404402 9 H 2.150707 1.089823 2.164248 3.414738 3.875688 10 C 3.777061 2.477231 1.505732 2.568859 3.839428 11 C 4.298864 3.811555 2.534517 1.488760 2.488086 12 H 3.402721 3.874657 3.413034 2.164434 1.088785 13 H 2.161110 3.403109 3.896529 3.420679 2.155441 14 H 4.776245 4.296623 3.060874 2.137411 2.994318 15 S 5.313802 4.437624 3.061529 2.760407 4.027829 16 O 4.905595 3.738955 2.473990 2.901950 4.308870 17 H 4.117707 2.815011 2.161814 3.248613 4.425590 18 H 4.800228 4.556819 3.408313 2.155832 2.634157 19 O 5.353910 4.542317 3.372986 3.190559 4.270956 6 7 8 9 10 6 C 0.000000 7 H 4.826762 0.000000 8 H 2.161609 4.841439 0.000000 9 H 3.401840 2.651876 2.476971 0.000000 10 C 4.310419 1.111706 4.633085 2.649338 0.000000 11 C 3.778956 3.839559 5.387002 4.694584 3.042041 12 H 2.150591 5.435947 4.301272 4.964435 4.727081 13 H 1.088720 5.894507 2.490482 4.300663 5.398792 14 H 4.247130 3.992527 5.840911 5.142353 3.456576 15 S 5.145327 3.547217 6.360505 5.030090 2.676558 16 O 5.133972 1.986364 5.861025 4.055706 1.427551 17 H 4.774734 1.816516 4.864668 2.756224 1.112257 18 H 4.010119 4.911653 5.866190 5.514894 4.046861 19 O 5.237759 4.129060 6.329455 5.078954 3.082660 11 12 13 14 15 11 C 0.000000 12 H 2.678576 0.000000 13 H 4.643016 2.476648 0.000000 14 H 1.110027 3.084320 5.063422 0.000000 15 S 1.823990 4.371957 6.109764 2.401938 0.000000 16 O 2.616196 4.961212 6.200185 2.864574 1.688013 17 H 3.741787 5.326689 5.836207 4.350041 3.046630 18 H 1.106539 2.402288 4.694116 1.773871 2.423265 19 O 2.665789 4.640343 6.154084 3.576119 1.462708 16 17 18 19 16 O 0.000000 17 H 2.057624 0.000000 18 H 3.608036 4.612872 0.000000 19 O 2.590426 2.952335 2.927753 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 -3.037753 0.522415 0.295480 2 6 0 -1.902806 1.319493 0.161566 3 6 0 -0.651576 0.747303 -0.129909 4 6 0 -0.547631 -0.643810 -0.289066 5 6 0 -1.698956 -1.441887 -0.145715 6 6 0 -2.933544 -0.865517 0.144451 7 1 0 0.353042 2.493959 -0.955503 8 1 0 -4.000918 0.976163 0.520592 9 1 0 -1.986175 2.398500 0.290049 10 6 0 0.518867 1.691652 -0.204041 11 6 0 0.738037 -1.312386 -0.630343 12 1 0 -1.622815 -2.522070 -0.259113 13 1 0 -3.816232 -1.493203 0.254834 14 1 0 0.839631 -1.391814 -1.732853 15 16 0 2.187532 -0.392450 -0.014208 16 8 0 1.739863 1.104283 -0.653561 17 1 0 0.712554 2.148724 0.791291 18 1 0 0.773010 -2.347064 -0.239643 19 8 0 2.115082 -0.365230 1.446452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1153042 0.7474672 0.6256214 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5639603654 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004368 -0.001782 -0.000195 Ang= 0.54 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) = -0.779532507481E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 0.000227363 0.000050500 0.000034077 2 6 0.000015371 0.000034262 -0.000213787 3 6 0.000294200 0.001037774 -0.001104950 4 6 0.000209170 -0.000345254 0.000357498 5 6 -0.000026052 -0.000276357 0.000167592 6 6 0.000285850 -0.000003509 0.000078976 7 1 -0.000068324 -0.000227524 -0.000235146 8 1 0.000037454 -0.000003584 -0.000014698 9 1 0.000019530 0.000015475 0.000069311 10 6 0.000021911 -0.000157453 0.000701247 11 6 -0.000692240 -0.000160136 0.000173636 12 1 0.000012989 0.000000041 0.000061823 13 1 0.000040247 -0.000037967 -0.000032367 14 1 0.000099838 -0.000235956 -0.000148077 15 16 -0.000142614 -0.000010132 0.000843596 16 8 -0.000266268 0.000283935 -0.000692562 17 1 -0.000002845 0.000046355 0.000312619 18 1 -0.000054287 -0.000097744 -0.000005264 19 8 -0.000011294 0.000087274 -0.000353527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104950 RMS 0.000320243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000979361 RMS 0.000193154 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.66D-05 DEPred=-2.70D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 7.3701D-01 6.7533D-01 Trust test= 1.36D+00 RLast= 2.25D-01 DXMaxT set to 6.75D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00260 0.01302 0.01614 0.01740 Eigenvalues --- 0.02016 0.02100 0.02119 0.02121 0.02138 Eigenvalues --- 0.02556 0.04129 0.05293 0.05967 0.06793 Eigenvalues --- 0.07145 0.10129 0.10852 0.12081 0.12288 Eigenvalues --- 0.14732 0.15989 0.16001 0.16003 0.16016 Eigenvalues --- 0.19540 0.21412 0.22000 0.22751 0.23108 Eigenvalues --- 0.24199 0.24675 0.31424 0.32544 0.32775 Eigenvalues --- 0.33194 0.33643 0.34849 0.34917 0.34994 Eigenvalues --- 0.35018 0.35227 0.38145 0.40702 0.41586 Eigenvalues --- 0.42659 0.44301 0.45838 0.46392 0.57782 Eigenvalues --- 0.92162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.03464725D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82589 0.79605 -0.91399 0.29205 Iteration 1 RMS(Cart)= 0.01517649 RMS(Int)= 0.00027734 Iteration 2 RMS(Cart)= 0.00016243 RMS(Int)= 0.00023937 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63301 0.00030 0.00061 -0.00062 0.00004 2.63306 R2 2.64563 0.00025 0.00040 -0.00144 -0.00092 2.64471 R3 2.05646 0.00004 0.00014 -0.00019 -0.00006 2.05640 R4 2.65769 0.00022 0.00073 -0.00088 -0.00022 2.65747 R5 2.05947 -0.00001 0.00022 -0.00021 0.00001 2.05947 R6 2.65325 0.00098 0.00077 0.00057 0.00115 2.65440 R7 2.84542 0.00007 0.00132 0.00011 0.00126 2.84668 R8 2.66111 0.00033 0.00184 -0.00226 -0.00047 2.66064 R9 2.81335 0.00084 0.00060 -0.00168 -0.00099 2.81236 R10 2.63250 0.00039 0.00076 -0.00108 -0.00025 2.63225 R11 2.05750 0.00002 0.00031 -0.00045 -0.00014 2.05736 R12 2.05738 0.00005 0.00020 -0.00019 0.00001 2.05739 R13 2.10082 -0.00032 0.00020 -0.00093 -0.00074 2.10008 R14 2.69768 0.00006 0.00161 -0.00043 0.00108 2.69876 R15 2.10186 -0.00030 0.00005 -0.00094 -0.00089 2.10097 R16 2.09765 -0.00020 0.00125 -0.00039 0.00086 2.09851 R17 3.44684 0.00015 -0.00196 -0.00187 -0.00368 3.44316 R18 2.09106 0.00010 0.00052 0.00074 0.00126 2.09231 R19 3.18988 0.00006 0.00586 0.00047 0.00638 3.19627 R20 2.76412 0.00032 0.00006 -0.00021 -0.00015 2.76397 A1 2.08993 0.00008 -0.00014 0.00000 -0.00013 2.08981 A2 2.09705 -0.00003 -0.00013 -0.00014 -0.00029 2.09676 A3 2.09619 -0.00005 0.00027 0.00015 0.00042 2.09661 A4 2.10815 0.00002 0.00046 0.00013 0.00042 2.10857 A5 2.08604 -0.00001 -0.00025 -0.00029 -0.00045 2.08559 A6 2.08898 0.00000 -0.00023 0.00018 0.00004 2.08902 A7 2.08571 -0.00005 0.00006 -0.00073 -0.00051 2.08521 A8 2.03377 0.00048 -0.00162 0.00084 -0.00011 2.03366 A9 2.16309 -0.00043 0.00134 0.00021 0.00068 2.16377 A10 2.08226 -0.00009 -0.00068 0.00033 -0.00029 2.08196 A11 2.13515 -0.00001 0.00210 0.00104 0.00254 2.13769 A12 2.06562 0.00010 -0.00144 -0.00138 -0.00229 2.06333 A13 2.10749 -0.00002 0.00038 0.00011 0.00036 2.10785 A14 2.08803 0.00001 0.00017 -0.00019 0.00005 2.08808 A15 2.08765 0.00001 -0.00055 0.00008 -0.00040 2.08725 A16 2.09279 0.00007 -0.00007 0.00017 0.00013 2.09292 A17 2.09471 -0.00005 0.00011 0.00021 0.00030 2.09502 A18 2.09568 -0.00002 -0.00004 -0.00038 -0.00043 2.09524 A19 1.94975 -0.00002 -0.00038 -0.00275 -0.00278 1.94697 A20 2.00678 0.00043 -0.00191 0.00808 0.00505 2.01183 A21 1.92734 -0.00007 -0.00060 0.00031 -0.00012 1.92722 A22 1.78408 -0.00010 0.00031 -0.00024 0.00040 1.78448 A23 1.91166 -0.00006 0.00133 -0.00046 0.00079 1.91245 A24 1.87751 -0.00020 0.00151 -0.00529 -0.00341 1.87410 A25 1.91650 -0.00010 -0.00012 -0.00150 -0.00150 1.91500 A26 1.96313 0.00005 0.00386 0.00458 0.00795 1.97108 A27 1.94580 0.00005 -0.00022 -0.00271 -0.00277 1.94303 A28 1.87430 0.00001 -0.00271 0.00234 -0.00032 1.87398 A29 1.85552 -0.00006 0.00057 -0.00073 -0.00023 1.85529 A30 1.90415 0.00004 -0.00166 -0.00209 -0.00352 1.90063 A31 1.67951 0.00011 0.00355 0.00952 0.01240 1.69192 A32 1.88320 0.00003 0.00075 0.00092 0.00169 1.88489 A33 1.92687 -0.00025 -0.00584 -0.00659 -0.01230 1.91457 A34 2.06280 0.00013 -0.00515 0.00733 0.00133 2.06413 D1 0.00492 0.00004 0.00007 0.00116 0.00125 0.00617 D2 -3.13061 -0.00005 0.00156 -0.00237 -0.00078 -3.13139 D3 -3.14099 0.00004 -0.00037 0.00273 0.00236 -3.13863 D4 0.00666 -0.00006 0.00112 -0.00080 0.00033 0.00699 D5 -0.00603 0.00001 -0.00248 0.00175 -0.00074 -0.00677 D6 3.13435 -0.00002 -0.00130 0.00034 -0.00097 3.13338 D7 3.13988 0.00001 -0.00204 0.00018 -0.00185 3.13803 D8 -0.00292 -0.00002 -0.00086 -0.00122 -0.00208 -0.00500 D9 0.00140 -0.00005 0.00301 -0.00270 0.00031 0.00171 D10 -3.10394 -0.00012 0.01053 -0.01232 -0.00172 -3.10566 D11 3.13692 0.00004 0.00152 0.00084 0.00234 3.13926 D12 0.03158 -0.00002 0.00903 -0.00879 0.00030 0.03189 D13 -0.00652 0.00001 -0.00365 0.00132 -0.00234 -0.00886 D14 3.11540 0.00000 -0.00511 0.00069 -0.00441 3.11099 D15 3.09597 0.00011 -0.01182 0.01172 -0.00017 3.09581 D16 -0.06529 0.00010 -0.01329 0.01109 -0.00223 -0.06753 D17 -0.99666 0.00015 0.02452 -0.00799 0.01641 -0.98025 D18 -3.01957 0.00001 0.02565 -0.01113 0.01450 -3.00507 D19 1.13544 0.00001 0.02553 -0.01026 0.01542 1.15086 D20 2.18296 0.00007 0.03245 -0.01807 0.01431 2.19727 D21 0.16005 -0.00007 0.03359 -0.02121 0.01239 0.17245 D22 -1.96812 -0.00007 0.03347 -0.02034 0.01331 -1.95481 D23 0.00544 0.00003 0.00127 0.00158 0.00287 0.00832 D24 -3.13199 -0.00003 0.00315 -0.00022 0.00294 -3.12905 D25 -3.11726 0.00004 0.00266 0.00215 0.00480 -3.11246 D26 0.02849 -0.00002 0.00454 0.00035 0.00487 0.03336 D27 -1.58214 -0.00016 -0.00930 -0.01418 -0.02348 -1.60562 D28 0.50397 -0.00018 -0.01029 -0.00929 -0.01974 0.48423 D29 2.64930 -0.00005 -0.00979 -0.01067 -0.02057 2.62873 D30 1.53996 -0.00017 -0.01074 -0.01478 -0.02551 1.51445 D31 -2.65712 -0.00019 -0.01173 -0.00989 -0.02176 -2.67888 D32 -0.51179 -0.00007 -0.01124 -0.01128 -0.02260 -0.53439 D33 0.00086 -0.00004 0.00181 -0.00313 -0.00133 -0.00047 D34 -3.13953 -0.00002 0.00063 -0.00172 -0.00110 -3.14063 D35 3.13829 0.00002 -0.00006 -0.00133 -0.00140 3.13689 D36 -0.00209 0.00004 -0.00125 0.00008 -0.00117 -0.00326 D37 -0.77979 0.00011 -0.02571 0.03255 0.00712 -0.77267 D38 -2.89568 -0.00003 -0.02444 0.03176 0.00755 -2.88813 D39 1.37511 0.00017 -0.02664 0.03445 0.00781 1.38292 D40 -0.88477 0.00023 0.01325 0.01468 0.02803 -0.85674 D41 1.10164 0.00001 0.00855 0.01160 0.02015 1.12179 D42 1.22572 0.00014 0.01368 0.01718 0.03084 1.25656 D43 -3.07106 -0.00008 0.00898 0.01410 0.02296 -3.04809 D44 -3.05330 0.00010 0.01205 0.01650 0.02863 -3.02466 D45 -1.06688 -0.00012 0.00735 0.01342 0.02076 -1.04613 D46 1.07469 -0.00021 0.00444 -0.02949 -0.02548 1.04920 D47 -0.87561 -0.00022 0.00352 -0.03297 -0.02946 -0.90507 Item Value Threshold Converged? Maximum Force 0.000979 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.075144 0.001800 NO RMS Displacement 0.015160 0.001200 NO Predicted change in Energy=-3.684549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.070361 0.239267 -0.391039 2 6 0 2.002260 1.130272 -0.472902 3 6 0 0.726744 0.770922 -0.002234 4 6 0 0.530329 -0.501790 0.558714 5 6 0 1.613783 -1.398174 0.629021 6 6 0 2.872992 -1.032362 0.159113 7 1 0 -0.102291 2.761766 0.286763 8 1 0 4.053439 0.529843 -0.756152 9 1 0 2.158146 2.116014 -0.910776 10 6 0 -0.368172 1.789808 -0.181882 11 6 0 -0.780746 -0.937750 1.111766 12 1 0 1.465145 -2.390306 1.051947 13 1 0 3.702363 -1.735172 0.218450 14 1 0 -0.824368 -0.708482 2.197449 15 16 0 -2.196395 -0.105226 0.322669 16 8 0 -1.605682 1.473946 0.457128 17 1 0 -0.581904 1.943213 -1.262090 18 1 0 -0.912284 -2.033274 1.019966 19 8 0 -2.226819 -0.502006 -1.084783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.434414 1.406272 0.000000 4 C 2.811221 2.427847 1.404649 0.000000 5 C 2.417303 2.785353 2.426995 1.407949 0.000000 6 C 1.399521 2.415492 2.807891 2.435007 1.392925 7 H 4.109518 2.769115 2.175839 3.335410 4.512998 8 H 1.088202 2.155941 3.419563 3.899416 3.404097 9 H 2.150452 1.089827 2.164170 3.414981 3.875155 10 C 3.777756 2.477626 1.506401 2.570450 3.840435 11 C 4.298234 3.812219 2.536352 1.488235 2.485720 12 H 3.401997 3.874033 3.413195 2.164175 1.088708 13 H 2.160859 3.402806 3.896603 3.420352 2.155063 14 H 4.771521 4.301351 3.071350 2.136206 2.979970 15 S 5.326047 4.448381 3.068866 2.765503 4.035223 16 O 4.910112 3.741700 2.479005 2.911425 4.317821 17 H 4.123251 2.821629 2.161957 3.245062 4.422919 18 H 4.797587 4.553158 3.405117 2.153910 2.633858 19 O 5.393597 4.574259 3.393493 3.209821 4.300055 6 7 8 9 10 6 C 0.000000 7 H 4.823278 0.000000 8 H 2.161399 4.831070 0.000000 9 H 3.401167 2.638308 2.476284 0.000000 10 C 4.311156 1.111316 4.633351 2.649525 0.000000 11 C 3.777076 3.850630 5.386305 4.696088 3.046854 12 H 2.150163 5.439320 4.300670 4.963815 4.728292 13 H 1.088723 5.890883 2.490662 4.300162 5.399537 14 H 4.234405 4.026753 5.835255 5.151139 3.480055 15 S 5.156067 3.550522 6.373978 5.041560 2.681068 16 O 5.140906 1.986880 5.864216 4.055838 1.428122 17 H 4.775999 1.816316 4.872370 2.767879 1.111784 18 H 4.008892 4.917935 5.863665 5.511071 4.044311 19 O 5.276043 4.128797 6.372939 5.110013 3.085808 11 12 13 14 15 11 C 0.000000 12 H 2.675354 0.000000 13 H 4.640275 2.475694 0.000000 14 H 1.110483 3.063099 5.045970 0.000000 15 S 1.822041 4.377249 6.120697 2.400245 0.000000 16 O 2.631606 4.971542 6.207314 2.898648 1.691391 17 H 3.738272 5.322082 5.837589 4.365625 3.051909 18 H 1.107204 2.404301 4.693214 1.774618 2.419200 19 O 2.665676 4.664964 6.194700 3.575269 1.462629 16 17 18 19 16 O 0.000000 17 H 2.055248 0.000000 18 H 3.619140 4.596670 0.000000 19 O 2.582186 2.952335 2.915948 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 -3.045773 0.522164 0.287231 2 6 0 -1.909841 1.318798 0.158918 3 6 0 -0.656494 0.746265 -0.122028 4 6 0 -0.551672 -0.645899 -0.276730 5 6 0 -1.703656 -1.443151 -0.136576 6 6 0 -2.940200 -0.865852 0.142574 7 1 0 0.342687 2.498716 -0.937398 8 1 0 -4.010695 0.977100 0.502043 9 1 0 -1.994863 2.398331 0.281804 10 6 0 0.514170 1.691657 -0.192904 11 6 0 0.732930 -1.318263 -0.612240 12 1 0 -1.626785 -2.523847 -0.243683 13 1 0 -3.823265 -1.493621 0.249442 14 1 0 0.824509 -1.422956 -1.713978 15 16 0 2.191290 -0.393779 -0.030565 16 8 0 1.737778 1.113662 -0.649236 17 1 0 0.710934 2.140938 0.804840 18 1 0 0.770391 -2.344526 -0.198377 19 8 0 2.150930 -0.359160 1.431097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1227419 0.7440458 0.6216712 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3397122359 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000654 -0.001279 -0.000401 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779585150124E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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 0.000311493 0.000289079 -0.000044175 2 6 -0.000127338 0.000207627 -0.000155720 3 6 -0.000460903 0.000651920 -0.000652314 4 6 0.000336407 0.000481738 -0.000121887 5 6 -0.000030654 -0.000409932 0.000209122 6 6 0.000477574 -0.000296418 0.000049332 7 1 -0.000229147 -0.000006093 -0.000144673 8 1 0.000066704 -0.000024595 -0.000074774 9 1 -0.000014489 0.000024798 0.000001708 10 6 -0.000299617 -0.000698308 0.000675193 11 6 -0.000826125 -0.000036359 0.000528691 12 1 0.000018976 -0.000049457 0.000148032 13 1 0.000087357 -0.000043035 -0.000031682 14 1 0.000085816 -0.000275803 -0.000245346 15 16 -0.000021641 0.002170117 -0.000043021 16 8 0.000545927 -0.001450684 0.000248541 17 1 0.000145963 0.000088303 -0.000002852 18 1 -0.000074594 -0.000081076 0.000080362 19 8 0.000008291 -0.000541821 -0.000424539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170117 RMS 0.000462227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001394368 RMS 0.000272476 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -5.26D-06 DEPred=-3.68D-05 R= 1.43D-01 Trust test= 1.43D-01 RLast= 1.02D-01 DXMaxT set to 6.75D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00608 0.01482 0.01614 0.01749 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02535 0.04382 0.05728 0.06380 0.06829 Eigenvalues --- 0.07164 0.10184 0.10919 0.12096 0.12319 Eigenvalues --- 0.15004 0.15990 0.16001 0.16003 0.16019 Eigenvalues --- 0.19608 0.21504 0.22001 0.22758 0.23026 Eigenvalues --- 0.24181 0.24674 0.32166 0.32594 0.32815 Eigenvalues --- 0.33193 0.33624 0.34861 0.34920 0.34998 Eigenvalues --- 0.35023 0.35957 0.38075 0.40351 0.41647 Eigenvalues --- 0.43851 0.45159 0.45845 0.46437 0.57376 Eigenvalues --- 0.92205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.38831104D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56096 0.92877 -0.47217 -0.37156 0.35400 Iteration 1 RMS(Cart)= 0.01189979 RMS(Int)= 0.00012950 Iteration 2 RMS(Cart)= 0.00012330 RMS(Int)= 0.00008146 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 0.00042 -0.00012 0.00073 0.00060 2.63365 R2 2.64471 0.00053 0.00095 -0.00002 0.00091 2.64562 R3 2.05640 0.00008 0.00002 0.00009 0.00012 2.05652 R4 2.65747 0.00021 0.00032 -0.00014 0.00019 2.65766 R5 2.05947 0.00002 0.00004 -0.00006 -0.00002 2.05945 R6 2.65440 0.00018 -0.00012 0.00042 0.00036 2.65476 R7 2.84668 -0.00066 -0.00149 0.00012 -0.00126 2.84542 R8 2.66064 0.00065 0.00017 0.00070 0.00089 2.66152 R9 2.81236 0.00100 0.00282 0.00019 0.00294 2.81529 R10 2.63225 0.00064 0.00025 0.00071 0.00095 2.63319 R11 2.05736 0.00010 -0.00001 0.00019 0.00018 2.05754 R12 2.05739 0.00009 -0.00001 0.00015 0.00013 2.05752 R13 2.10008 -0.00012 0.00005 -0.00033 -0.00028 2.09980 R14 2.69876 -0.00064 -0.00216 -0.00003 -0.00212 2.69664 R15 2.10097 -0.00001 -0.00056 0.00092 0.00036 2.10133 R16 2.09851 -0.00030 -0.00005 -0.00066 -0.00071 2.09780 R17 3.44316 0.00022 0.00095 -0.00012 0.00072 3.44388 R18 2.09231 0.00008 0.00024 0.00004 0.00027 2.09258 R19 3.19627 -0.00139 -0.00159 -0.00077 -0.00236 3.19391 R20 2.76397 0.00056 0.00028 0.00056 0.00084 2.76481 A1 2.08981 0.00001 -0.00001 0.00005 0.00003 2.08984 A2 2.09676 0.00002 -0.00002 0.00027 0.00026 2.09702 A3 2.09661 -0.00003 0.00003 -0.00032 -0.00029 2.09632 A4 2.10857 0.00003 -0.00060 0.00037 -0.00019 2.10837 A5 2.08559 0.00000 0.00022 0.00008 0.00029 2.08588 A6 2.08902 -0.00004 0.00037 -0.00045 -0.00009 2.08893 A7 2.08521 0.00012 0.00090 -0.00026 0.00061 2.08581 A8 2.03366 0.00019 0.00085 0.00094 0.00165 2.03531 A9 2.16377 -0.00031 -0.00186 -0.00066 -0.00216 2.16161 A10 2.08196 0.00000 -0.00035 0.00003 -0.00032 2.08165 A11 2.13769 -0.00028 -0.00068 0.00123 0.00066 2.13835 A12 2.06333 0.00028 0.00102 -0.00129 -0.00037 2.06297 A13 2.10785 -0.00007 -0.00014 0.00011 -0.00001 2.10784 A14 2.08808 0.00004 -0.00007 0.00006 -0.00002 2.08806 A15 2.08725 0.00003 0.00021 -0.00017 0.00003 2.08728 A16 2.09292 -0.00009 0.00019 -0.00027 -0.00009 2.09283 A17 2.09502 0.00001 -0.00011 -0.00009 -0.00020 2.09482 A18 2.09524 0.00008 -0.00008 0.00036 0.00029 2.09554 A19 1.94697 0.00003 0.00276 0.00005 0.00266 1.94964 A20 2.01183 0.00038 -0.00336 -0.00086 -0.00381 2.00802 A21 1.92722 -0.00006 -0.00156 0.00076 -0.00082 1.92640 A22 1.78448 -0.00016 0.00038 -0.00093 -0.00064 1.78384 A23 1.91245 -0.00010 -0.00057 -0.00123 -0.00178 1.91067 A24 1.87410 -0.00010 0.00253 0.00209 0.00447 1.87857 A25 1.91500 -0.00009 -0.00060 -0.00093 -0.00155 1.91345 A26 1.97108 -0.00006 -0.00020 0.00272 0.00248 1.97356 A27 1.94303 0.00014 0.00074 -0.00144 -0.00069 1.94234 A28 1.87398 0.00011 0.00037 0.00052 0.00093 1.87491 A29 1.85529 -0.00011 -0.00065 -0.00062 -0.00128 1.85401 A30 1.90063 0.00001 0.00033 -0.00037 -0.00007 1.90056 A31 1.69192 -0.00023 -0.00547 0.00133 -0.00399 1.68793 A32 1.88489 -0.00019 -0.00048 -0.00034 -0.00087 1.88402 A33 1.91457 0.00037 0.00146 -0.00013 0.00129 1.91586 A34 2.06413 0.00042 -0.00477 -0.00127 -0.00575 2.05838 D1 0.00617 -0.00001 0.00014 -0.00096 -0.00083 0.00534 D2 -3.13139 -0.00003 -0.00184 0.00040 -0.00144 -3.13283 D3 -3.13863 -0.00002 0.00031 -0.00118 -0.00087 -3.13951 D4 0.00699 -0.00004 -0.00167 0.00019 -0.00148 0.00551 D5 -0.00677 0.00001 -0.00004 0.00142 0.00138 -0.00540 D6 3.13338 0.00001 -0.00030 0.00099 0.00069 3.13408 D7 3.13803 0.00002 -0.00021 0.00163 0.00142 3.13945 D8 -0.00500 0.00002 -0.00047 0.00120 0.00073 -0.00426 D9 0.00171 0.00000 -0.00007 -0.00121 -0.00129 0.00042 D10 -3.10566 -0.00010 -0.00242 -0.00200 -0.00442 -3.11008 D11 3.13926 0.00002 0.00191 -0.00258 -0.00068 3.13858 D12 0.03189 -0.00008 -0.00044 -0.00337 -0.00381 0.02808 D13 -0.00886 0.00002 -0.00009 0.00291 0.00282 -0.00603 D14 3.11099 -0.00005 0.00002 0.00163 0.00165 3.11264 D15 3.09581 0.00014 0.00242 0.00379 0.00628 3.10209 D16 -0.06753 0.00007 0.00253 0.00251 0.00510 -0.06243 D17 -0.98025 0.00000 0.01336 0.00878 0.02218 -0.95807 D18 -3.00507 -0.00007 0.01311 0.01052 0.02366 -2.98142 D19 1.15086 -0.00016 0.01345 0.00778 0.02117 1.17203 D20 2.19727 -0.00012 0.01090 0.00794 0.01883 2.21610 D21 0.17245 -0.00018 0.01065 0.00968 0.02031 0.19276 D22 -1.95481 -0.00027 0.01099 0.00694 0.01782 -1.93698 D23 0.00832 -0.00003 0.00019 -0.00248 -0.00231 0.00601 D24 -3.12905 -0.00008 -0.00031 -0.00275 -0.00307 -3.13212 D25 -3.11246 0.00005 0.00008 -0.00129 -0.00119 -3.11365 D26 0.03336 0.00000 -0.00042 -0.00156 -0.00195 0.03141 D27 -1.60562 -0.00007 -0.00514 -0.01397 -0.01906 -1.62469 D28 0.48423 -0.00003 -0.00523 -0.01218 -0.01733 0.46690 D29 2.62873 0.00004 -0.00439 -0.01175 -0.01611 2.61262 D30 1.51445 -0.00014 -0.00503 -0.01522 -0.02023 1.49422 D31 -2.67888 -0.00011 -0.00512 -0.01343 -0.01850 -2.69738 D32 -0.53439 -0.00004 -0.00429 -0.01300 -0.01728 -0.55166 D33 -0.00047 0.00001 -0.00012 0.00032 0.00020 -0.00028 D34 -3.14063 0.00001 0.00014 0.00074 0.00088 -3.13975 D35 3.13689 0.00007 0.00037 0.00058 0.00096 3.13785 D36 -0.00326 0.00006 0.00063 0.00101 0.00164 -0.00162 D37 -0.77267 -0.00027 -0.02132 -0.01049 -0.03201 -0.80469 D38 -2.88813 -0.00040 -0.02321 -0.00945 -0.03280 -2.92093 D39 1.38292 -0.00017 -0.02373 -0.00847 -0.03226 1.35067 D40 -0.85674 0.00001 -0.00259 0.00968 0.00709 -0.84965 D41 1.12179 0.00027 -0.00333 0.00999 0.00665 1.12844 D42 1.25656 -0.00006 -0.00324 0.01056 0.00734 1.26390 D43 -3.04809 0.00020 -0.00399 0.01087 0.00689 -3.04120 D44 -3.02466 -0.00013 -0.00365 0.00992 0.00629 -3.01837 D45 -1.04613 0.00013 -0.00440 0.01023 0.00584 -1.04028 D46 1.04920 0.00020 0.01661 0.00101 0.01763 1.06683 D47 -0.90507 0.00041 0.01917 0.00084 0.01997 -0.88511 Item Value Threshold Converged? Maximum Force 0.001394 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.042666 0.001800 NO RMS Displacement 0.011908 0.001200 NO Predicted change in Energy=-2.015184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.072867 0.240910 -0.388420 2 6 0 2.003153 1.130022 -0.475044 3 6 0 0.727108 0.769227 -0.006623 4 6 0 0.530603 -0.503144 0.555539 5 6 0 1.616209 -1.397118 0.632444 6 6 0 2.876578 -1.029870 0.165291 7 1 0 -0.098693 2.765115 0.265386 8 1 0 4.056310 0.531855 -0.752439 9 1 0 2.158215 2.115290 -0.914245 10 6 0 -0.369190 1.785896 -0.184784 11 6 0 -0.782838 -0.941762 1.105046 12 1 0 1.468556 -2.387991 1.058894 13 1 0 3.707397 -1.730707 0.228829 14 1 0 -0.821596 -0.728554 2.193798 15 16 0 -2.199290 -0.094556 0.332299 16 8 0 -1.593840 1.476568 0.479198 17 1 0 -0.596981 1.924462 -1.264320 18 1 0 -0.917915 -2.035707 0.998947 19 8 0 -2.239752 -0.479428 -1.078667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393668 0.000000 3 C 2.434640 1.406372 0.000000 4 C 2.812077 2.428526 1.404838 0.000000 5 C 2.418088 2.786161 2.427335 1.408418 0.000000 6 C 1.400002 2.416202 2.808296 2.435843 1.393426 7 H 4.105833 2.763969 2.177041 3.340917 4.516614 8 H 1.088264 2.156433 3.419966 3.900338 3.404839 9 H 2.150902 1.089814 2.164192 3.415491 3.875955 10 C 3.778386 2.478393 1.505731 2.568543 3.839433 11 C 4.300653 3.814541 2.538351 1.489789 2.487193 12 H 3.402889 3.874942 3.413663 2.164663 1.088802 13 H 2.161226 3.403477 3.897079 3.421355 2.155750 14 H 4.772269 4.307695 3.079559 2.136152 2.971144 15 S 5.331755 4.451059 3.069983 2.769314 4.042868 16 O 4.904872 3.737517 2.474501 2.904884 4.311145 17 H 4.131505 2.831040 2.160922 3.236759 4.419142 18 H 4.799387 4.552706 3.403664 2.154893 2.638921 19 O 5.405484 4.577875 3.392739 3.216530 4.317232 6 7 8 9 10 6 C 0.000000 7 H 4.823294 0.000000 8 H 2.161707 4.825709 0.000000 9 H 3.401981 2.628200 2.477138 0.000000 10 C 4.311160 1.111167 4.634641 2.651111 0.000000 11 C 3.779184 3.861867 5.388799 4.698180 3.045469 12 H 2.150709 5.444302 4.301500 4.964720 4.727089 13 H 1.088793 5.890677 2.490745 4.300962 5.399642 14 H 4.228726 4.055500 5.836344 5.160102 3.490671 15 S 5.164024 3.548902 6.379779 5.042335 2.674461 16 O 5.134726 1.985330 5.859489 4.053094 1.426999 17 H 4.778857 1.815211 4.884106 2.783895 1.111974 18 H 4.013087 4.925153 5.865376 5.509415 4.038189 19 O 5.294078 4.113110 6.385101 5.108983 3.070786 11 12 13 14 15 11 C 0.000000 12 H 2.676281 0.000000 13 H 4.642457 2.476579 0.000000 14 H 1.110109 3.047381 5.037578 0.000000 15 S 1.822424 4.386442 6.129980 2.401077 0.000000 16 O 2.626352 4.964789 6.201001 2.898064 1.690142 17 H 3.723396 5.316109 5.841012 4.364347 3.032000 18 H 1.107348 2.413077 4.698896 1.773583 2.419588 19 O 2.665512 4.686505 6.216417 3.575228 1.463075 16 17 18 19 16 O 0.000000 17 H 2.057716 0.000000 18 H 3.614289 4.572561 0.000000 19 O 2.582647 2.917508 2.913029 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 -3.048265 0.526074 0.282794 2 6 0 -1.909733 1.320190 0.158552 3 6 0 -0.656489 0.744242 -0.116303 4 6 0 -0.553275 -0.648606 -0.267593 5 6 0 -1.708316 -1.443295 -0.133464 6 6 0 -2.945365 -0.862726 0.139087 7 1 0 0.342953 2.502726 -0.921511 8 1 0 -4.013126 0.983111 0.493698 9 1 0 -1.992650 2.400119 0.279265 10 6 0 0.516825 1.685101 -0.189424 11 6 0 0.732847 -1.325507 -0.594957 12 1 0 -1.633605 -2.524221 -0.240741 13 1 0 -3.830610 -1.488172 0.242183 14 1 0 0.819583 -1.449757 -1.694675 15 16 0 2.194250 -0.392138 -0.034282 16 8 0 1.728644 1.103624 -0.668700 17 1 0 0.725691 2.122002 0.811565 18 1 0 0.771592 -2.344965 -0.164350 19 8 0 2.162956 -0.341058 1.427566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1300853 0.7425382 0.6208669 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3427708292 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002472 -0.000548 0.000063 Ang= 0.29 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) = -0.779875590593E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015712 0.000015391 0.000069116 2 6 -0.000029435 -0.000123319 -0.000043996 3 6 0.000062868 0.000269993 -0.000243863 4 6 0.000055185 0.000108836 0.000079364 5 6 -0.000021298 -0.000025628 0.000043257 6 6 0.000015712 0.000020721 -0.000031883 7 1 -0.000047933 0.000028976 -0.000064600 8 1 -0.000003281 -0.000015045 -0.000028817 9 1 -0.000001726 -0.000009905 0.000008160 10 6 0.000164462 -0.000077916 0.000138259 11 6 -0.000039668 -0.000214906 0.000128191 12 1 0.000022396 0.000029570 0.000061883 13 1 0.000003457 0.000009216 0.000004922 14 1 -0.000000116 -0.000137458 -0.000133191 15 16 0.000029510 0.001077426 0.000258872 16 8 -0.000188204 -0.000729614 0.000048436 17 1 -0.000005427 0.000089242 0.000013050 18 1 0.000010469 0.000001653 -0.000034227 19 8 -0.000011259 -0.000317232 -0.000272932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077426 RMS 0.000202438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578661 RMS 0.000092633 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.90D-05 DEPred=-2.02D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-02 DXNew= 1.1358D+00 2.8410D-01 Trust test= 1.44D+00 RLast= 9.47D-02 DXMaxT set to 6.75D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00414 0.01251 0.01614 0.01757 Eigenvalues --- 0.01997 0.02095 0.02119 0.02120 0.02131 Eigenvalues --- 0.02505 0.04358 0.05748 0.06242 0.06664 Eigenvalues --- 0.07074 0.10151 0.10983 0.12009 0.12280 Eigenvalues --- 0.14578 0.15996 0.16002 0.16003 0.16022 Eigenvalues --- 0.19487 0.21335 0.22002 0.22482 0.22773 Eigenvalues --- 0.23966 0.24663 0.31926 0.32201 0.32632 Eigenvalues --- 0.33009 0.33200 0.34139 0.34864 0.34934 Eigenvalues --- 0.34999 0.35046 0.37333 0.40511 0.41683 Eigenvalues --- 0.43814 0.45778 0.45848 0.46443 0.57911 Eigenvalues --- 0.91476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.66265194D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62056 -0.32763 -0.28851 -0.10948 0.10505 Iteration 1 RMS(Cart)= 0.01287815 RMS(Int)= 0.00010510 Iteration 2 RMS(Cart)= 0.00011300 RMS(Int)= 0.00005212 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00002 0.00033 -0.00032 0.00000 2.63365 R2 2.64562 -0.00003 0.00034 -0.00045 -0.00014 2.64548 R3 2.05652 0.00000 0.00005 -0.00004 0.00001 2.05653 R4 2.65766 -0.00006 -0.00002 -0.00041 -0.00042 2.65724 R5 2.05945 -0.00001 -0.00004 -0.00002 -0.00007 2.05938 R6 2.65476 0.00011 0.00055 -0.00010 0.00049 2.65524 R7 2.84542 -0.00010 -0.00083 -0.00037 -0.00112 2.84430 R8 2.66152 0.00000 0.00016 -0.00024 -0.00007 2.66145 R9 2.81529 0.00014 0.00171 -0.00006 0.00159 2.81689 R10 2.63319 0.00001 0.00048 -0.00029 0.00018 2.63337 R11 2.05754 -0.00001 0.00003 -0.00006 -0.00004 2.05750 R12 2.05752 0.00000 0.00006 -0.00008 -0.00001 2.05751 R13 2.09980 -0.00001 -0.00042 0.00022 -0.00020 2.09960 R14 2.69664 0.00012 -0.00137 0.00036 -0.00095 2.69569 R15 2.10133 0.00000 -0.00015 0.00016 0.00001 2.10134 R16 2.09780 -0.00016 -0.00046 -0.00018 -0.00064 2.09716 R17 3.44388 0.00014 -0.00011 0.00007 -0.00012 3.44377 R18 2.09258 0.00000 0.00045 0.00014 0.00059 2.09318 R19 3.19391 -0.00058 -0.00111 -0.00102 -0.00212 3.19178 R20 2.76481 0.00035 0.00043 0.00040 0.00083 2.76564 A1 2.08984 0.00002 0.00002 -0.00007 -0.00005 2.08979 A2 2.09702 -0.00001 0.00008 -0.00004 0.00005 2.09707 A3 2.09632 -0.00002 -0.00010 0.00011 0.00001 2.09633 A4 2.10837 0.00002 -0.00012 0.00020 0.00011 2.10849 A5 2.08588 -0.00001 0.00009 -0.00014 -0.00007 2.08581 A6 2.08893 -0.00001 0.00003 -0.00005 -0.00004 2.08889 A7 2.08581 -0.00003 0.00026 -0.00006 0.00015 2.08597 A8 2.03531 0.00015 0.00140 0.00012 0.00138 2.03669 A9 2.16161 -0.00013 -0.00154 -0.00008 -0.00142 2.16020 A10 2.08165 0.00000 -0.00017 -0.00020 -0.00036 2.08128 A11 2.13835 0.00005 0.00052 0.00162 0.00220 2.14055 A12 2.06297 -0.00005 -0.00037 -0.00139 -0.00182 2.06114 A13 2.10784 -0.00002 0.00000 0.00018 0.00020 2.10804 A14 2.08806 0.00001 -0.00001 0.00003 0.00000 2.08807 A15 2.08728 0.00000 0.00002 -0.00021 -0.00020 2.08708 A16 2.09283 0.00000 0.00001 -0.00004 -0.00003 2.09280 A17 2.09482 -0.00001 -0.00007 0.00007 0.00001 2.09482 A18 2.09554 0.00000 0.00005 -0.00003 0.00003 2.09557 A19 1.94964 0.00003 0.00087 0.00032 0.00110 1.95074 A20 2.00802 0.00002 -0.00022 -0.00132 -0.00124 2.00678 A21 1.92640 0.00006 -0.00045 0.00079 0.00030 1.92670 A22 1.78384 0.00002 -0.00018 0.00030 0.00005 1.78389 A23 1.91067 -0.00008 -0.00121 -0.00049 -0.00168 1.90899 A24 1.87857 -0.00007 0.00115 0.00034 0.00138 1.87995 A25 1.91345 -0.00002 -0.00122 0.00046 -0.00079 1.91266 A26 1.97356 -0.00005 0.00279 0.00156 0.00434 1.97790 A27 1.94234 0.00005 -0.00099 -0.00105 -0.00202 1.94032 A28 1.87491 0.00001 0.00107 -0.00029 0.00079 1.87569 A29 1.85401 -0.00003 -0.00105 -0.00010 -0.00115 1.85287 A30 1.90056 0.00004 -0.00075 -0.00065 -0.00141 1.89915 A31 1.68793 -0.00001 0.00029 0.00144 0.00179 1.68972 A32 1.88402 -0.00017 -0.00027 -0.00120 -0.00145 1.88256 A33 1.91586 0.00015 -0.00133 0.00099 -0.00037 1.91549 A34 2.05838 0.00017 -0.00151 0.00025 -0.00109 2.05729 D1 0.00534 0.00000 -0.00006 0.00013 0.00006 0.00540 D2 -3.13283 -0.00001 -0.00157 -0.00029 -0.00186 -3.13469 D3 -3.13951 -0.00001 0.00030 0.00001 0.00030 -3.13920 D4 0.00551 -0.00002 -0.00121 -0.00041 -0.00162 0.00389 D5 -0.00540 0.00001 0.00115 0.00059 0.00175 -0.00365 D6 3.13408 0.00001 0.00040 0.00099 0.00139 3.13547 D7 3.13945 0.00001 0.00079 0.00071 0.00150 3.14095 D8 -0.00426 0.00002 0.00004 0.00111 0.00115 -0.00312 D9 0.00042 -0.00002 -0.00147 -0.00150 -0.00297 -0.00255 D10 -3.11008 -0.00003 -0.00627 -0.00101 -0.00730 -3.11738 D11 3.13858 0.00000 0.00003 -0.00108 -0.00104 3.13754 D12 0.02808 -0.00002 -0.00476 -0.00060 -0.00537 0.02271 D13 -0.00603 0.00003 0.00191 0.00213 0.00403 -0.00200 D14 3.11264 0.00001 0.00109 0.00375 0.00483 3.11747 D15 3.10209 0.00005 0.00712 0.00161 0.00874 3.11082 D16 -0.06243 0.00003 0.00631 0.00323 0.00954 -0.05289 D17 -0.95807 -0.00001 0.01155 0.00432 0.01589 -0.94218 D18 -2.98142 -0.00008 0.01130 0.00459 0.01587 -2.96554 D19 1.17203 -0.00005 0.01029 0.00447 0.01471 1.18674 D20 2.21610 -0.00003 0.00648 0.00483 0.01133 2.22742 D21 0.19276 -0.00010 0.00623 0.00509 0.01131 0.20407 D22 -1.93698 -0.00007 0.00523 0.00498 0.01015 -1.92684 D23 0.00601 -0.00002 -0.00084 -0.00143 -0.00227 0.00374 D24 -3.13212 -0.00005 -0.00164 -0.00161 -0.00326 -3.13537 D25 -3.11365 0.00000 -0.00008 -0.00302 -0.00309 -3.11674 D26 0.03141 -0.00003 -0.00089 -0.00320 -0.00407 0.02733 D27 -1.62469 -0.00004 -0.01583 -0.01120 -0.02702 -1.65170 D28 0.46690 -0.00007 -0.01351 -0.01024 -0.02372 0.44318 D29 2.61262 -0.00001 -0.01318 -0.01074 -0.02390 2.58871 D30 1.49422 -0.00006 -0.01663 -0.00958 -0.02621 1.46801 D31 -2.69738 -0.00009 -0.01431 -0.00862 -0.02291 -2.72029 D32 -0.55166 -0.00003 -0.01398 -0.00912 -0.02309 -0.57476 D33 -0.00028 0.00000 -0.00070 0.00006 -0.00063 -0.00091 D34 -3.13975 0.00000 0.00005 -0.00033 -0.00028 -3.14003 D35 3.13785 0.00003 0.00010 0.00024 0.00035 3.13820 D36 -0.00162 0.00002 0.00086 -0.00016 0.00070 -0.00092 D37 -0.80469 -0.00003 -0.00972 -0.00578 -0.01559 -0.82027 D38 -2.92093 -0.00010 -0.01056 -0.00567 -0.01630 -2.93723 D39 1.35067 0.00000 -0.00958 -0.00539 -0.01499 1.33568 D40 -0.84965 0.00006 0.00898 0.00861 0.01761 -0.83204 D41 1.12844 0.00017 0.00758 0.00995 0.01754 1.14598 D42 1.26390 0.00001 0.00990 0.00995 0.01987 1.28377 D43 -3.04120 0.00012 0.00850 0.01129 0.01980 -3.02140 D44 -3.01837 0.00000 0.00886 0.00936 0.01823 -3.00014 D45 -1.04028 0.00011 0.00745 0.01070 0.01816 -1.02212 D46 1.06683 0.00002 0.00169 -0.00052 0.00123 1.06806 D47 -0.88511 0.00017 0.00223 -0.00010 0.00215 -0.88296 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.055823 0.001800 NO RMS Displacement 0.012876 0.001200 NO Predicted change in Energy=-8.922349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.075373 0.241977 -0.386046 2 6 0 2.004232 1.128679 -0.479462 3 6 0 0.727937 0.768040 -0.012268 4 6 0 0.531271 -0.503394 0.552594 5 6 0 1.618711 -1.394345 0.637527 6 6 0 2.880083 -1.026367 0.173388 7 1 0 -0.092997 2.767543 0.249166 8 1 0 4.059188 0.533001 -0.749003 9 1 0 2.158963 2.112684 -0.921513 10 6 0 -0.368502 1.784064 -0.188236 11 6 0 -0.783753 -0.946894 1.096660 12 1 0 1.472097 -2.383285 1.068749 13 1 0 3.712298 -1.724912 0.243464 14 1 0 -0.817530 -0.756582 2.189470 15 16 0 -2.202929 -0.083838 0.346941 16 8 0 -1.585135 1.481406 0.492277 17 1 0 -0.607203 1.913702 -1.266529 18 1 0 -0.921718 -2.038537 0.969407 19 8 0 -2.263487 -0.462434 -1.065457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393667 0.000000 3 C 2.434524 1.406151 0.000000 4 C 2.812308 2.428666 1.405095 0.000000 5 C 2.418081 2.786026 2.427266 1.408379 0.000000 6 C 1.399930 2.416103 2.808220 2.436025 1.393518 7 H 4.101286 2.759555 2.177222 3.343772 4.516867 8 H 1.088267 2.156462 3.419833 3.900573 3.404858 9 H 2.150832 1.089779 2.163939 3.415588 3.875788 10 C 3.778549 2.478752 1.505141 2.567272 3.838383 11 C 4.301707 3.816415 2.540851 1.490633 2.486533 12 H 3.402781 3.874792 3.413681 2.164615 1.088783 13 H 2.161159 3.403394 3.897001 3.421491 2.155845 14 H 4.773373 4.317377 3.092020 2.136055 2.958131 15 S 5.338904 4.455709 3.073224 2.773837 4.050531 16 O 4.901833 3.735271 2.472602 2.902111 4.307630 17 H 4.138995 2.838191 2.160627 3.232288 4.418518 18 H 4.797367 4.548809 3.400283 2.154432 2.641762 19 O 5.427819 4.592217 3.401748 3.229619 4.340515 6 7 8 9 10 6 C 0.000000 7 H 4.820654 0.000000 8 H 2.161649 4.819768 0.000000 9 H 3.401833 2.621194 2.477098 0.000000 10 C 4.310754 1.111060 4.635090 2.652125 0.000000 11 C 3.779211 3.872006 5.389864 4.700385 3.046559 12 H 2.150656 5.445390 4.301394 4.964541 4.725951 13 H 1.088787 5.887483 2.490681 4.300833 5.399278 14 H 4.220156 4.087687 5.837810 5.174014 3.508560 15 S 5.172572 3.548485 6.387151 5.045770 2.672189 16 O 5.131159 1.984874 5.856504 4.051615 1.426498 17 H 4.783151 1.814052 4.893810 2.794692 1.111980 18 H 4.013954 4.929902 5.863034 5.504436 4.032179 19 O 5.320627 4.107555 6.408374 5.119572 3.067122 11 12 13 14 15 11 C 0.000000 12 H 2.674482 0.000000 13 H 4.641953 2.476500 0.000000 14 H 1.109771 3.023999 5.024335 0.000000 15 S 1.822363 4.394802 6.139523 2.401422 0.000000 16 O 2.627572 4.961334 6.197192 2.911747 1.689018 17 H 3.714679 5.314237 5.846168 4.372480 3.023209 18 H 1.107661 2.420552 4.701007 1.772799 2.418639 19 O 2.664407 4.711591 6.246369 3.573774 1.463513 16 17 18 19 16 O 0.000000 17 H 2.058307 0.000000 18 H 3.613555 4.551761 0.000000 19 O 2.581706 2.903399 2.902605 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 -3.052190 0.527695 0.279266 2 6 0 -1.911948 1.320235 0.160787 3 6 0 -0.658533 0.742943 -0.109300 4 6 0 -0.555763 -0.650452 -0.258230 5 6 0 -1.712845 -1.443279 -0.131263 6 6 0 -2.950680 -0.861026 0.134516 7 1 0 0.338245 2.504784 -0.910950 8 1 0 -4.017329 0.985932 0.486269 9 1 0 -1.994139 2.400288 0.280571 10 6 0 0.515655 1.681452 -0.186310 11 6 0 0.731297 -1.332528 -0.574828 12 1 0 -1.639471 -2.524163 -0.239686 13 1 0 -3.837481 -1.485182 0.231824 14 1 0 0.812478 -1.483470 -1.671286 15 16 0 2.197381 -0.390179 -0.042304 16 8 0 1.720722 1.099361 -0.680151 17 1 0 0.733732 2.112198 0.815389 18 1 0 0.771295 -2.342082 -0.120831 19 8 0 2.184853 -0.328823 1.419868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1374730 0.7403658 0.6190481 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2736002370 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001792 -0.000862 -0.000172 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779991559914E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 0.000014222 -0.000055789 -0.000002478 2 6 0.000039505 -0.000005271 0.000036534 3 6 0.000038803 -0.000174501 0.000268694 4 6 -0.000319564 0.000104930 0.000013635 5 6 0.000037325 -0.000019546 0.000045590 6 6 -0.000036297 -0.000000774 -0.000054827 7 1 0.000013719 0.000058932 0.000038659 8 1 -0.000003069 -0.000006577 -0.000022390 9 1 -0.000006057 0.000008243 -0.000032471 10 6 0.000215699 0.000256337 -0.000373168 11 6 0.000385965 -0.000231033 -0.000012543 12 1 0.000013695 -0.000002017 0.000021868 13 1 -0.000000057 0.000005071 0.000016060 14 1 -0.000059543 -0.000014190 -0.000021106 15 16 0.000054955 0.000608749 0.000079888 16 8 -0.000377389 -0.000410767 0.000216978 17 1 -0.000046583 0.000067899 -0.000066184 18 1 0.000036440 0.000031582 -0.000088247 19 8 -0.000001767 -0.000221279 -0.000064491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608749 RMS 0.000162789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379079 RMS 0.000079145 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.16D-05 DEPred=-8.92D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 1.1358D+00 2.6694D-01 Trust test= 1.30D+00 RLast= 8.90D-02 DXMaxT set to 6.75D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00334 0.01357 0.01613 0.01754 Eigenvalues --- 0.01987 0.02088 0.02118 0.02122 0.02135 Eigenvalues --- 0.02578 0.04398 0.05751 0.06138 0.06764 Eigenvalues --- 0.07126 0.10239 0.11008 0.12004 0.12266 Eigenvalues --- 0.14398 0.15997 0.16002 0.16004 0.16024 Eigenvalues --- 0.19538 0.21750 0.22002 0.22564 0.22822 Eigenvalues --- 0.24254 0.24646 0.32024 0.32313 0.32706 Eigenvalues --- 0.32966 0.33202 0.34342 0.34874 0.34933 Eigenvalues --- 0.34999 0.35047 0.37835 0.41577 0.41730 Eigenvalues --- 0.44539 0.45844 0.46391 0.47836 0.61492 Eigenvalues --- 0.91224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.28992882D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57445 -0.67867 0.08100 0.11724 -0.09403 Iteration 1 RMS(Cart)= 0.01245797 RMS(Int)= 0.00010652 Iteration 2 RMS(Cart)= 0.00011282 RMS(Int)= 0.00005708 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 0.00003 -0.00013 0.00038 0.00026 2.63391 R2 2.64548 -0.00004 -0.00018 0.00024 0.00008 2.64556 R3 2.05653 0.00000 -0.00002 0.00008 0.00006 2.05658 R4 2.65724 0.00005 -0.00027 0.00036 0.00007 2.65731 R5 2.05938 0.00002 -0.00004 0.00013 0.00009 2.05947 R6 2.65524 -0.00003 0.00015 -0.00001 0.00009 2.65533 R7 2.84430 0.00022 -0.00049 0.00041 -0.00010 2.84420 R8 2.66145 0.00004 -0.00019 0.00062 0.00041 2.66186 R9 2.81689 -0.00030 0.00069 -0.00026 0.00042 2.81731 R10 2.63337 -0.00004 -0.00007 0.00031 0.00026 2.63362 R11 2.05750 0.00001 -0.00006 0.00013 0.00007 2.05757 R12 2.05751 0.00000 -0.00004 0.00008 0.00005 2.05756 R13 2.09960 0.00007 -0.00011 0.00007 -0.00004 2.09956 R14 2.69569 0.00038 -0.00050 0.00052 0.00002 2.69571 R15 2.10134 0.00008 -0.00004 0.00016 0.00012 2.10146 R16 2.09716 -0.00002 -0.00021 0.00006 -0.00016 2.09701 R17 3.44377 0.00011 -0.00033 0.00025 -0.00007 3.44370 R18 2.09318 -0.00003 0.00039 0.00013 0.00052 2.09370 R19 3.19178 -0.00024 -0.00046 -0.00037 -0.00081 3.19097 R20 2.76564 0.00012 0.00046 0.00019 0.00064 2.76628 A1 2.08979 0.00000 -0.00006 -0.00011 -0.00016 2.08963 A2 2.09707 0.00000 0.00000 0.00003 0.00003 2.09710 A3 2.09633 0.00000 0.00005 0.00008 0.00013 2.09646 A4 2.10849 0.00002 0.00006 0.00017 0.00019 2.10867 A5 2.08581 -0.00001 -0.00006 -0.00006 -0.00009 2.08572 A6 2.08889 -0.00001 0.00000 -0.00012 -0.00010 2.08879 A7 2.08597 -0.00005 0.00009 0.00001 0.00013 2.08610 A8 2.03669 -0.00002 0.00061 -0.00019 0.00058 2.03727 A9 2.16020 0.00006 -0.00066 0.00015 -0.00070 2.15949 A10 2.08128 0.00002 -0.00023 -0.00015 -0.00036 2.08093 A11 2.14055 0.00011 0.00147 0.00102 0.00231 2.14287 A12 2.06114 -0.00013 -0.00123 -0.00087 -0.00195 2.05919 A13 2.10804 0.00001 0.00014 0.00018 0.00028 2.10832 A14 2.08807 0.00000 -0.00002 0.00002 0.00002 2.08809 A15 2.08708 -0.00002 -0.00012 -0.00020 -0.00031 2.08677 A16 2.09280 0.00000 0.00000 -0.00009 -0.00008 2.09272 A17 2.09482 0.00000 0.00003 0.00006 0.00009 2.09491 A18 2.09557 0.00000 -0.00003 0.00002 -0.00001 2.09555 A19 1.95074 0.00004 0.00066 0.00017 0.00089 1.95163 A20 2.00678 -0.00021 -0.00093 -0.00147 -0.00262 2.00415 A21 1.92670 0.00010 0.00005 0.00075 0.00084 1.92755 A22 1.78389 0.00007 0.00001 -0.00032 -0.00024 1.78365 A23 1.90899 -0.00004 -0.00072 0.00005 -0.00069 1.90830 A24 1.87995 0.00003 0.00091 0.00081 0.00179 1.88174 A25 1.91266 0.00004 -0.00059 0.00052 -0.00003 1.91263 A26 1.97790 -0.00005 0.00291 0.00099 0.00372 1.98162 A27 1.94032 0.00000 -0.00130 -0.00083 -0.00207 1.93825 A28 1.87569 -0.00004 0.00028 -0.00042 -0.00011 1.87558 A29 1.85287 0.00002 -0.00054 0.00030 -0.00026 1.85261 A30 1.89915 0.00004 -0.00093 -0.00060 -0.00145 1.89770 A31 1.68972 0.00010 0.00140 0.00130 0.00253 1.69224 A32 1.88256 -0.00017 -0.00066 -0.00101 -0.00168 1.88088 A33 1.91549 0.00011 -0.00107 0.00050 -0.00052 1.91497 A34 2.05729 0.00001 -0.00141 -0.00049 -0.00205 2.05524 D1 0.00540 -0.00002 0.00009 -0.00115 -0.00106 0.00434 D2 -3.13469 0.00002 -0.00103 0.00024 -0.00079 -3.13548 D3 -3.13920 -0.00003 0.00032 -0.00106 -0.00074 -3.13995 D4 0.00389 0.00002 -0.00081 0.00033 -0.00047 0.00342 D5 -0.00365 0.00001 0.00074 0.00056 0.00129 -0.00236 D6 3.13547 0.00002 0.00062 0.00067 0.00128 3.13675 D7 3.14095 0.00001 0.00052 0.00046 0.00098 -3.14126 D8 -0.00312 0.00002 0.00039 0.00057 0.00097 -0.00215 D9 -0.00255 0.00001 -0.00133 0.00045 -0.00088 -0.00343 D10 -3.11738 0.00006 -0.00296 0.00169 -0.00125 -3.11863 D11 3.13754 -0.00003 -0.00020 -0.00094 -0.00115 3.13639 D12 0.02271 0.00002 -0.00183 0.00029 -0.00152 0.02119 D13 -0.00200 0.00001 0.00172 0.00084 0.00254 0.00054 D14 3.11747 0.00001 0.00197 0.00083 0.00279 3.12026 D15 3.11082 -0.00004 0.00349 -0.00050 0.00297 3.11379 D16 -0.05289 -0.00004 0.00374 -0.00051 0.00322 -0.04967 D17 -0.94218 -0.00007 0.01206 0.00454 0.01658 -0.92561 D18 -2.96554 -0.00005 0.01219 0.00583 0.01801 -2.94754 D19 1.18674 -0.00001 0.01163 0.00525 0.01690 1.20364 D20 2.22742 -0.00002 0.01034 0.00584 0.01617 2.24359 D21 0.20407 0.00000 0.01048 0.00713 0.01760 0.22167 D22 -1.92684 0.00004 0.00991 0.00655 0.01649 -1.91034 D23 0.00374 -0.00003 -0.00090 -0.00144 -0.00233 0.00140 D24 -3.13537 -0.00002 -0.00142 -0.00078 -0.00220 -3.13757 D25 -3.11674 -0.00003 -0.00118 -0.00145 -0.00262 -3.11937 D26 0.02733 -0.00002 -0.00170 -0.00079 -0.00249 0.02485 D27 -1.65170 0.00001 -0.01640 -0.00700 -0.02339 -1.67510 D28 0.44318 -0.00005 -0.01454 -0.00650 -0.02108 0.42210 D29 2.58871 -0.00003 -0.01459 -0.00719 -0.02182 2.56689 D30 1.46801 0.00001 -0.01614 -0.00700 -0.02313 1.44489 D31 -2.72029 -0.00005 -0.01428 -0.00650 -0.02082 -2.74111 D32 -0.57476 -0.00003 -0.01433 -0.00719 -0.02156 -0.59632 D33 -0.00091 0.00002 -0.00033 0.00074 0.00041 -0.00050 D34 -3.14003 0.00001 -0.00021 0.00063 0.00042 -3.13961 D35 3.13820 0.00001 0.00019 0.00008 0.00027 3.13847 D36 -0.00092 0.00000 0.00031 -0.00003 0.00028 -0.00064 D37 -0.82027 0.00002 -0.01189 -0.00616 -0.01801 -0.83829 D38 -2.93723 0.00003 -0.01222 -0.00536 -0.01754 -2.95477 D39 1.33568 0.00003 -0.01177 -0.00558 -0.01736 1.31832 D40 -0.83204 0.00000 0.01141 0.00622 0.01766 -0.81438 D41 1.14598 0.00012 0.01064 0.00702 0.01765 1.16363 D42 1.28377 -0.00001 0.01269 0.00722 0.01990 1.30367 D43 -3.02140 0.00010 0.01192 0.00801 0.01989 -3.00151 D44 -3.00014 0.00001 0.01174 0.00705 0.01881 -2.98132 D45 -1.02212 0.00012 0.01097 0.00784 0.01881 -1.00332 D46 1.06806 0.00002 0.00122 0.00014 0.00125 1.06931 D47 -0.88296 0.00013 0.00162 0.00055 0.00214 -0.88082 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.052629 0.001800 NO RMS Displacement 0.012455 0.001200 NO Predicted change in Energy=-3.813521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.078125 0.243388 -0.382574 2 6 0 2.006064 1.128755 -0.480074 3 6 0 0.728955 0.767641 -0.015369 4 6 0 0.531757 -0.503396 0.550319 5 6 0 1.620703 -1.392259 0.641231 6 6 0 2.883054 -1.023746 0.179779 7 1 0 -0.088798 2.771319 0.228222 8 1 0 4.062345 0.534671 -0.744314 9 1 0 2.160741 2.112109 -0.923706 10 6 0 -0.368237 1.782321 -0.193921 11 6 0 -0.783919 -0.951527 1.089606 12 1 0 1.474571 -2.380222 1.074942 13 1 0 3.716046 -1.720948 0.254252 14 1 0 -0.813507 -0.782780 2.185990 15 16 0 -2.205668 -0.073481 0.362595 16 8 0 -1.576590 1.487123 0.504408 17 1 0 -0.617730 1.899010 -1.271314 18 1 0 -0.924713 -2.040463 0.941557 19 8 0 -2.286297 -0.447008 -1.050503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393805 0.000000 3 C 2.434806 1.406187 0.000000 4 C 2.812822 2.428829 1.405142 0.000000 5 C 2.418180 2.785918 2.427242 1.408597 0.000000 6 C 1.399972 2.416149 2.808432 2.436527 1.393654 7 H 4.097915 2.754659 2.177793 3.348521 4.519773 8 H 1.088297 2.156629 3.420106 3.901116 3.405056 9 H 2.150938 1.089826 2.163950 3.415729 3.875727 10 C 3.779063 2.479181 1.505087 2.566785 3.838140 11 C 4.302385 3.817784 2.542695 1.490857 2.485456 12 H 3.402803 3.874723 3.413761 2.164856 1.088821 13 H 2.161274 3.403539 3.897240 3.421956 2.155980 14 H 4.774447 4.325719 3.103059 2.136167 2.946714 15 S 5.345479 4.460286 3.076094 2.777330 4.056837 16 O 4.898977 3.732699 2.470498 2.899897 4.304909 17 H 4.146117 2.846691 2.161239 3.226643 4.415978 18 H 4.794998 4.544714 3.396435 2.153357 2.643767 19 O 5.449752 4.607904 3.411542 3.241487 4.361205 6 7 8 9 10 6 C 0.000000 7 H 4.820453 0.000000 8 H 2.161790 4.814604 0.000000 9 H 3.401911 2.611881 2.477214 0.000000 10 C 4.310981 1.111039 4.635690 2.652749 0.000000 11 C 3.778848 3.883910 5.390577 4.702160 3.048632 12 H 2.150621 5.449719 4.301496 4.964520 4.725751 13 H 1.088812 5.887102 2.490958 4.301032 5.399548 14 H 4.212780 4.121853 5.839203 5.186207 3.527319 15 S 5.179914 3.548532 6.393988 5.049446 2.670181 16 O 5.128184 1.984682 5.853551 4.049415 1.426507 17 H 4.785777 1.813643 4.903290 2.808228 1.112043 18 H 4.014114 4.935671 5.860394 5.499371 4.026494 19 O 5.344942 4.101435 6.431384 5.132378 3.063102 11 12 13 14 15 11 C 0.000000 12 H 2.672482 0.000000 13 H 4.641067 2.476365 0.000000 14 H 1.109689 3.003590 5.012845 0.000000 15 S 1.822328 4.401437 6.147566 2.401246 0.000000 16 O 2.630171 4.958977 6.194052 2.926170 1.688590 17 H 3.705013 5.309846 5.849193 4.379871 3.013623 18 H 1.107936 2.426889 4.702246 1.772780 2.417655 19 O 2.663032 4.732753 6.273230 3.571657 1.463854 16 17 18 19 16 O 0.000000 17 H 2.059673 0.000000 18 H 3.613849 4.528850 0.000000 19 O 2.581143 2.887330 2.891593 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 -3.056157 0.528945 0.275146 2 6 0 -1.914615 1.320392 0.160312 3 6 0 -0.660487 0.741865 -0.103942 4 6 0 -0.557748 -0.651913 -0.249727 5 6 0 -1.716603 -1.443431 -0.128491 6 6 0 -2.955296 -0.859955 0.131248 7 1 0 0.335054 2.510508 -0.893615 8 1 0 -4.021645 0.988225 0.478331 9 1 0 -1.996380 2.400681 0.278680 10 6 0 0.514910 1.678924 -0.179103 11 6 0 0.729437 -1.338613 -0.556734 12 1 0 -1.644041 -2.524450 -0.236491 13 1 0 -3.843118 -1.483325 0.224484 14 1 0 0.806045 -1.513919 -1.649807 15 16 0 2.199902 -0.388496 -0.050880 16 8 0 1.713220 1.097034 -0.689377 17 1 0 0.741559 2.098965 0.825305 18 1 0 0.770675 -2.338234 -0.080730 19 8 0 2.205876 -0.319509 1.411335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1440590 0.7384482 0.6172685 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1987392417 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001330 -0.000813 -0.000173 Ang= 0.18 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) = -0.780043593838E-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 -0.000114004 -0.000029329 0.000026123 2 6 0.000085862 -0.000088414 0.000033256 3 6 0.000072647 -0.000267591 0.000282898 4 6 -0.000231744 0.000078737 0.000016211 5 6 0.000116975 0.000072206 -0.000043838 6 6 -0.000173470 0.000040537 -0.000030016 7 1 0.000045473 0.000042963 0.000049682 8 1 -0.000027806 -0.000011157 -0.000002351 9 1 -0.000007092 -0.000010025 -0.000004786 10 6 0.000225197 0.000297629 -0.000386726 11 6 0.000424977 -0.000205597 -0.000028777 12 1 0.000002890 0.000017031 -0.000002903 13 1 -0.000019342 0.000020389 0.000011885 14 1 -0.000048686 0.000025869 -0.000004292 15 16 0.000021073 0.000379303 -0.000009711 16 8 -0.000366953 -0.000285060 0.000151388 17 1 -0.000040934 0.000016140 -0.000025865 18 1 0.000024776 0.000031847 -0.000078679 19 8 0.000010159 -0.000125476 0.000046500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424977 RMS 0.000147336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356096 RMS 0.000077999 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.20D-06 DEPred=-3.81D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 1.1358D+00 2.6530D-01 Trust test= 1.36D+00 RLast= 8.84D-02 DXMaxT set to 6.75D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00256 0.01472 0.01612 0.01720 Eigenvalues --- 0.01974 0.02078 0.02119 0.02122 0.02134 Eigenvalues --- 0.02519 0.04364 0.05489 0.05988 0.06781 Eigenvalues --- 0.07169 0.10271 0.10983 0.11893 0.12122 Eigenvalues --- 0.14066 0.15990 0.16001 0.16003 0.16024 Eigenvalues --- 0.19542 0.21677 0.22001 0.22501 0.22857 Eigenvalues --- 0.24372 0.24665 0.31759 0.32254 0.32787 Eigenvalues --- 0.32954 0.33207 0.34333 0.34871 0.34932 Eigenvalues --- 0.35001 0.35040 0.37791 0.40640 0.41585 Eigenvalues --- 0.44240 0.45508 0.45856 0.46574 0.65052 Eigenvalues --- 0.91591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.09971068D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14062 -0.91577 -0.84368 0.41131 0.20751 Iteration 1 RMS(Cart)= 0.00801359 RMS(Int)= 0.00005666 Iteration 2 RMS(Cart)= 0.00004939 RMS(Int)= 0.00003894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63391 -0.00016 -0.00008 -0.00022 -0.00030 2.63361 R2 2.64556 -0.00014 -0.00031 0.00007 -0.00026 2.64530 R3 2.05658 -0.00003 0.00000 -0.00006 -0.00006 2.05653 R4 2.65731 -0.00005 -0.00009 0.00009 0.00001 2.65732 R5 2.05947 -0.00001 0.00010 -0.00005 0.00005 2.05952 R6 2.65533 -0.00013 -0.00025 -0.00011 -0.00032 2.65501 R7 2.84420 0.00018 0.00015 0.00000 0.00017 2.84437 R8 2.66186 -0.00008 0.00000 0.00029 0.00030 2.66216 R9 2.81731 -0.00033 -0.00077 0.00013 -0.00065 2.81666 R10 2.63362 -0.00022 -0.00020 -0.00018 -0.00039 2.63323 R11 2.05757 -0.00002 -0.00001 0.00002 0.00002 2.05759 R12 2.05756 -0.00003 -0.00003 0.00000 -0.00004 2.05752 R13 2.09956 0.00007 0.00024 -0.00009 0.00015 2.09971 R14 2.69571 0.00036 0.00090 0.00016 0.00106 2.69677 R15 2.10146 0.00004 0.00010 -0.00020 -0.00010 2.10136 R16 2.09701 0.00000 -0.00006 -0.00008 -0.00014 2.09687 R17 3.44370 0.00011 0.00021 0.00064 0.00084 3.44454 R18 2.09370 -0.00002 0.00030 0.00008 0.00038 2.09407 R19 3.19097 -0.00014 -0.00126 -0.00053 -0.00181 3.18917 R20 2.76628 -0.00001 0.00043 -0.00011 0.00032 2.76660 A1 2.08963 0.00001 -0.00018 0.00003 -0.00015 2.08947 A2 2.09710 0.00000 -0.00006 0.00005 -0.00001 2.09709 A3 2.09646 0.00000 0.00024 -0.00008 0.00016 2.09662 A4 2.10867 0.00000 0.00027 -0.00005 0.00025 2.10893 A5 2.08572 0.00000 -0.00021 0.00011 -0.00011 2.08561 A6 2.08879 -0.00001 -0.00007 -0.00006 -0.00015 2.08865 A7 2.08610 -0.00004 -0.00009 0.00012 0.00001 2.08610 A8 2.03727 -0.00007 -0.00002 -0.00038 -0.00050 2.03677 A9 2.15949 0.00010 0.00008 0.00027 0.00047 2.15997 A10 2.08093 0.00000 -0.00023 -0.00015 -0.00039 2.08054 A11 2.14287 0.00010 0.00219 0.00003 0.00233 2.14520 A12 2.05919 -0.00010 -0.00194 0.00012 -0.00191 2.05728 A13 2.10832 0.00001 0.00030 0.00001 0.00033 2.10865 A14 2.08809 -0.00001 0.00003 -0.00008 -0.00006 2.08803 A15 2.08677 -0.00001 -0.00033 0.00007 -0.00027 2.08651 A16 2.09272 0.00002 -0.00007 0.00003 -0.00004 2.09268 A17 2.09491 -0.00001 0.00017 -0.00008 0.00009 2.09500 A18 2.09555 -0.00001 -0.00010 0.00005 -0.00005 2.09551 A19 1.95163 0.00003 0.00019 -0.00014 0.00002 1.95164 A20 2.00415 -0.00020 -0.00196 -0.00007 -0.00186 2.00229 A21 1.92755 0.00007 0.00156 -0.00017 0.00135 1.92889 A22 1.78365 0.00009 0.00006 -0.00005 -0.00006 1.78359 A23 1.90830 0.00000 -0.00023 0.00039 0.00018 1.90848 A24 1.88174 0.00003 0.00029 0.00008 0.00033 1.88207 A25 1.91263 0.00003 0.00106 -0.00005 0.00100 1.91363 A26 1.98162 -0.00005 0.00204 -0.00001 0.00212 1.98375 A27 1.93825 0.00000 -0.00182 0.00011 -0.00174 1.93651 A28 1.87558 -0.00004 -0.00045 -0.00002 -0.00050 1.87509 A29 1.85261 0.00003 0.00028 0.00024 0.00053 1.85314 A30 1.89770 0.00002 -0.00119 -0.00026 -0.00149 1.89621 A31 1.69224 0.00008 0.00318 0.00042 0.00370 1.69594 A32 1.88088 -0.00014 -0.00206 -0.00056 -0.00260 1.87828 A33 1.91497 0.00007 0.00107 0.00027 0.00133 1.91630 A34 2.05524 -0.00002 0.00069 0.00027 0.00113 2.05636 D1 0.00434 -0.00001 -0.00094 0.00002 -0.00092 0.00342 D2 -3.13548 0.00002 -0.00027 -0.00014 -0.00041 -3.13589 D3 -3.13995 -0.00002 -0.00073 -0.00028 -0.00101 -3.14096 D4 0.00342 0.00001 -0.00005 -0.00045 -0.00050 0.00291 D5 -0.00236 0.00000 0.00117 -0.00035 0.00082 -0.00154 D6 3.13675 0.00001 0.00155 -0.00037 0.00118 3.13793 D7 -3.14126 0.00000 0.00096 -0.00005 0.00091 -3.14034 D8 -0.00215 0.00001 0.00134 -0.00007 0.00127 -0.00088 D9 -0.00343 0.00001 -0.00094 0.00052 -0.00042 -0.00385 D10 -3.11863 0.00005 0.00002 0.00020 0.00022 -3.11841 D11 3.13639 -0.00002 -0.00161 0.00068 -0.00093 3.13546 D12 0.02119 0.00003 -0.00065 0.00037 -0.00028 0.02090 D13 0.00054 0.00000 0.00255 -0.00072 0.00184 0.00238 D14 3.12026 0.00001 0.00417 -0.00070 0.00348 3.12375 D15 3.11379 -0.00005 0.00150 -0.00039 0.00112 3.11492 D16 -0.04967 -0.00004 0.00312 -0.00037 0.00277 -0.04690 D17 -0.92561 -0.00005 0.00535 0.00062 0.00599 -0.91962 D18 -2.94754 -0.00005 0.00646 0.00082 0.00731 -2.94023 D19 1.20364 0.00001 0.00629 0.00090 0.00718 1.21082 D20 2.24359 -0.00001 0.00637 0.00029 0.00668 2.25027 D21 0.22167 0.00000 0.00747 0.00050 0.00800 0.22966 D22 -1.91034 0.00006 0.00730 0.00058 0.00787 -1.90247 D23 0.00140 -0.00001 -0.00234 0.00039 -0.00195 -0.00055 D24 -3.13757 0.00000 -0.00195 0.00036 -0.00159 -3.13916 D25 -3.11937 -0.00002 -0.00394 0.00038 -0.00357 -3.12294 D26 0.02485 -0.00001 -0.00355 0.00035 -0.00320 0.02164 D27 -1.67510 0.00002 -0.01609 -0.00051 -0.01662 -1.69172 D28 0.42210 -0.00003 -0.01456 -0.00058 -0.01513 0.40697 D29 2.56689 -0.00003 -0.01603 -0.00084 -0.01685 2.55004 D30 1.44489 0.00003 -0.01446 -0.00050 -0.01498 1.42991 D31 -2.74111 -0.00002 -0.01294 -0.00057 -0.01349 -2.75459 D32 -0.59632 -0.00003 -0.01440 -0.00083 -0.01521 -0.61153 D33 -0.00050 0.00001 0.00048 0.00015 0.00062 0.00012 D34 -3.13961 0.00000 0.00010 0.00017 0.00026 -3.13935 D35 3.13847 0.00000 0.00009 0.00017 0.00026 3.13873 D36 -0.00064 -0.00001 -0.00029 0.00019 -0.00010 -0.00074 D37 -0.83829 0.00005 -0.00572 0.00011 -0.00562 -0.84390 D38 -2.95477 0.00007 -0.00494 0.00035 -0.00460 -2.95937 D39 1.31832 0.00002 -0.00483 -0.00010 -0.00490 1.31342 D40 -0.81438 0.00000 0.01389 0.00096 0.01483 -0.79955 D41 1.16363 0.00007 0.01578 0.00127 0.01705 1.18068 D42 1.30367 -0.00001 0.01622 0.00088 0.01709 1.32076 D43 -3.00151 0.00006 0.01811 0.00119 0.01931 -2.98220 D44 -2.98132 0.00002 0.01572 0.00101 0.01671 -2.96461 D45 -1.00332 0.00009 0.01761 0.00132 0.01893 -0.98438 D46 1.06931 -0.00001 -0.00392 -0.00075 -0.00458 1.06473 D47 -0.88082 0.00008 -0.00332 -0.00039 -0.00370 -0.88452 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.038613 0.001800 NO RMS Displacement 0.008015 0.001200 NO Predicted change in Energy=-1.460917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.079481 0.243989 -0.380807 2 6 0 2.007295 1.128727 -0.480297 3 6 0 0.729758 0.767954 -0.016489 4 6 0 0.532075 -0.502482 0.549955 5 6 0 1.621900 -1.390151 0.644401 6 6 0 2.884427 -1.022008 0.183766 7 1 0 -0.085535 2.773926 0.217625 8 1 0 4.063688 0.534894 -0.742797 9 1 0 2.162018 2.111461 -0.925346 10 6 0 -0.367052 1.782659 -0.197973 11 6 0 -0.783455 -0.954741 1.085186 12 1 0 1.476061 -2.377301 1.080078 13 1 0 3.717690 -1.718563 0.260923 14 1 0 -0.811714 -0.801659 2.183826 15 16 0 -2.207204 -0.066722 0.373243 16 8 0 -1.572546 1.491214 0.507979 17 1 0 -0.621277 1.893394 -1.274836 18 1 0 -0.925630 -2.041404 0.921124 19 8 0 -2.303080 -0.442680 -1.038433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393644 0.000000 3 C 2.434844 1.406192 0.000000 4 C 2.812973 2.428690 1.404971 0.000000 5 C 2.417851 2.785358 2.426955 1.408757 0.000000 6 C 1.399834 2.415782 2.808321 2.436711 1.393445 7 H 4.095856 2.752038 2.177943 3.350631 4.520731 8 H 1.088268 2.156455 3.420078 3.901237 3.404768 9 H 2.150748 1.089850 2.163885 3.415541 3.875193 10 C 3.778826 2.478882 1.505176 2.567040 3.838261 11 C 4.302135 3.818359 2.543852 1.490513 2.483869 12 H 3.402396 3.874173 3.413511 2.164969 1.088830 13 H 2.161189 3.403222 3.897110 3.422066 2.155748 14 H 4.776204 4.332523 3.111464 2.136542 2.939155 15 S 5.349221 4.463141 3.078038 2.779346 4.060422 16 O 4.897639 3.731400 2.469570 2.899313 4.304110 17 H 4.149149 2.850508 2.162255 3.224950 4.415538 18 H 4.791551 4.540458 3.392922 2.151965 2.643977 19 O 5.465890 4.621706 3.421712 3.250332 4.374368 6 7 8 9 10 6 C 0.000000 7 H 4.819848 0.000000 8 H 2.161740 4.811624 0.000000 9 H 3.401564 2.607055 2.476941 0.000000 10 C 4.310916 1.111117 4.635214 2.652051 0.000000 11 C 3.777624 3.891364 5.390300 4.703153 3.051762 12 H 2.150277 5.451380 4.301113 4.963995 4.726072 13 H 1.088793 5.886328 2.491031 4.300748 5.399469 14 H 4.208355 4.144646 5.841322 5.195796 3.542512 15 S 5.183935 3.548939 6.397779 5.051822 2.670703 16 O 5.126988 1.985159 5.852019 4.047974 1.427068 17 H 4.787175 1.813779 4.906881 2.813614 1.111993 18 H 4.012406 4.938428 5.856556 5.494480 4.023412 19 O 5.360935 4.103869 6.448162 5.145243 3.067037 11 12 13 14 15 11 C 0.000000 12 H 2.670041 0.000000 13 H 4.639304 2.475854 0.000000 14 H 1.109614 2.989118 5.005375 0.000000 15 S 1.822773 4.405092 6.151875 2.401194 0.000000 16 O 2.634109 4.958499 6.192762 2.940169 1.687634 17 H 3.702416 5.308793 5.850763 4.388841 3.012206 18 H 1.108136 2.430271 4.701119 1.773235 2.417017 19 O 2.661057 4.744761 6.290142 3.568752 1.464024 16 17 18 19 16 O 0.000000 17 H 2.060362 0.000000 18 H 3.615049 4.516360 0.000000 19 O 2.581669 2.888181 2.879782 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 -3.058707 0.528416 0.273659 2 6 0 -1.917100 1.319756 0.160713 3 6 0 -0.662328 0.741495 -0.101083 4 6 0 -0.558872 -0.652166 -0.245830 5 6 0 -1.718451 -1.443449 -0.128177 6 6 0 -2.957540 -0.860265 0.129207 7 1 0 0.331191 2.514387 -0.884159 8 1 0 -4.024389 0.987645 0.475880 9 1 0 -1.999134 2.400044 0.279131 10 6 0 0.512622 1.679446 -0.173850 11 6 0 0.727936 -1.341891 -0.545888 12 1 0 -1.645931 -2.524413 -0.236834 13 1 0 -3.845540 -1.483731 0.219845 14 1 0 0.802735 -1.534097 -1.636166 15 16 0 2.201310 -0.386332 -0.057445 16 8 0 1.709040 1.098376 -0.691022 17 1 0 0.742726 2.094654 0.831726 18 1 0 0.769948 -2.333937 -0.053907 19 8 0 2.221220 -0.319287 1.404908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1473771 0.7372284 0.6159410 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1304017466 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000202 -0.000564 -0.000226 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079419779E-01 A.U. after 14 cycles NFock= 13 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 -0.000023580 0.000076176 -0.000040998 2 6 0.000089270 0.000023249 -0.000027235 3 6 -0.000070484 -0.000154114 0.000122224 4 6 -0.000058510 0.000055202 -0.000040342 5 6 0.000085106 0.000003174 -0.000022449 6 6 -0.000064832 -0.000063901 0.000051649 7 1 0.000003462 -0.000009861 0.000017983 8 1 0.000003691 -0.000005758 0.000007835 9 1 -0.000004839 0.000002897 0.000008077 10 6 -0.000016006 0.000072670 -0.000095664 11 6 0.000093500 -0.000016994 0.000036673 12 1 -0.000017724 0.000001340 -0.000004670 13 1 0.000005173 0.000002188 -0.000005793 14 1 0.000005327 0.000015292 -0.000012727 15 16 0.000020688 0.000128048 -0.000089266 16 8 -0.000047007 -0.000111260 0.000015914 17 1 0.000000354 -0.000031201 0.000022167 18 1 -0.000016643 0.000013793 -0.000021610 19 8 0.000013054 -0.000000941 0.000078231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154114 RMS 0.000053412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120150 RMS 0.000024416 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.58D-06 DEPred=-1.46D-06 R= 2.45D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 1.1358D+00 1.8448D-01 Trust test= 2.45D+00 RLast= 6.15D-02 DXMaxT set to 6.75D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00310 0.01383 0.01613 0.01709 Eigenvalues --- 0.01970 0.02081 0.02117 0.02122 0.02129 Eigenvalues --- 0.02467 0.04312 0.05230 0.05976 0.06741 Eigenvalues --- 0.07134 0.10220 0.10965 0.11671 0.12043 Eigenvalues --- 0.13682 0.16001 0.16002 0.16012 0.16024 Eigenvalues --- 0.19570 0.21341 0.22002 0.22520 0.22772 Eigenvalues --- 0.23999 0.24716 0.31232 0.32260 0.32788 Eigenvalues --- 0.32806 0.33211 0.34330 0.34868 0.34931 Eigenvalues --- 0.34999 0.35041 0.37351 0.38434 0.41731 Eigenvalues --- 0.43136 0.45414 0.45882 0.46725 0.59439 Eigenvalues --- 0.91852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.06741035D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05512 0.14537 -0.33870 0.17763 -0.03942 Iteration 1 RMS(Cart)= 0.00280406 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 -0.00004 0.00006 -0.00017 -0.00011 2.63349 R2 2.64530 0.00006 0.00006 0.00007 0.00013 2.64544 R3 2.05653 0.00000 0.00001 -0.00002 -0.00001 2.05652 R4 2.65732 0.00007 0.00008 0.00008 0.00016 2.65748 R5 2.05952 0.00000 0.00003 -0.00003 0.00000 2.05952 R6 2.65501 -0.00010 -0.00005 -0.00020 -0.00025 2.65476 R7 2.84437 0.00003 0.00009 0.00002 0.00011 2.84448 R8 2.66216 0.00002 0.00014 -0.00003 0.00012 2.66228 R9 2.81666 -0.00006 -0.00006 -0.00005 -0.00011 2.81655 R10 2.63323 -0.00005 0.00004 -0.00019 -0.00015 2.63308 R11 2.05759 0.00000 0.00003 -0.00002 0.00000 2.05759 R12 2.05752 0.00000 0.00001 -0.00001 0.00000 2.05752 R13 2.09971 0.00000 0.00002 -0.00003 -0.00001 2.09969 R14 2.69677 0.00000 0.00011 -0.00002 0.00008 2.69685 R15 2.10136 -0.00002 0.00003 -0.00012 -0.00009 2.10127 R16 2.09687 -0.00001 0.00002 -0.00005 -0.00003 2.09683 R17 3.44454 0.00003 0.00008 0.00009 0.00017 3.44471 R18 2.09407 -0.00001 0.00005 0.00001 0.00007 2.09414 R19 3.18917 -0.00012 -0.00006 -0.00019 -0.00025 3.18892 R20 2.76660 -0.00008 0.00007 -0.00004 0.00002 2.76663 A1 2.08947 -0.00001 -0.00003 -0.00001 -0.00004 2.08943 A2 2.09709 0.00001 0.00001 0.00007 0.00007 2.09716 A3 2.09662 0.00000 0.00002 -0.00005 -0.00003 2.09659 A4 2.10893 -0.00002 0.00003 -0.00008 -0.00005 2.10888 A5 2.08561 0.00002 0.00000 0.00008 0.00008 2.08569 A6 2.08865 0.00000 -0.00003 0.00000 -0.00003 2.08862 A7 2.08610 0.00002 0.00003 0.00009 0.00012 2.08622 A8 2.03677 -0.00004 -0.00004 -0.00009 -0.00011 2.03666 A9 2.15997 0.00003 0.00000 0.00000 -0.00002 2.15994 A10 2.08054 0.00000 -0.00006 -0.00004 -0.00009 2.08045 A11 2.14520 -0.00001 0.00031 0.00007 0.00037 2.14557 A12 2.05728 0.00001 -0.00026 -0.00004 -0.00029 2.05700 A13 2.10865 0.00000 0.00005 0.00001 0.00005 2.10870 A14 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08791 A15 2.08651 0.00002 -0.00005 0.00012 0.00007 2.08658 A16 2.09268 0.00000 -0.00002 0.00003 0.00002 2.09269 A17 2.09500 -0.00001 0.00001 -0.00007 -0.00005 2.09495 A18 2.09551 0.00001 0.00000 0.00003 0.00004 2.09554 A19 1.95164 0.00000 0.00013 0.00008 0.00022 1.95186 A20 2.00229 -0.00002 -0.00061 -0.00024 -0.00087 2.00142 A21 1.92889 -0.00001 0.00017 -0.00017 0.00000 1.92889 A22 1.78359 0.00000 -0.00008 0.00006 -0.00001 1.78358 A23 1.90848 0.00002 0.00003 0.00024 0.00027 1.90875 A24 1.88207 0.00001 0.00036 0.00008 0.00044 1.88251 A25 1.91363 0.00000 0.00010 -0.00016 -0.00006 1.91357 A26 1.98375 0.00000 0.00036 0.00026 0.00062 1.98437 A27 1.93651 0.00001 -0.00026 0.00000 -0.00026 1.93626 A28 1.87509 0.00000 -0.00012 0.00004 -0.00008 1.87501 A29 1.85314 0.00001 0.00009 0.00015 0.00023 1.85337 A30 1.89621 -0.00002 -0.00018 -0.00030 -0.00047 1.89573 A31 1.69594 0.00002 0.00031 0.00021 0.00050 1.69644 A32 1.87828 -0.00003 -0.00031 -0.00019 -0.00050 1.87778 A33 1.91630 0.00002 0.00007 -0.00017 -0.00010 1.91620 A34 2.05636 -0.00001 -0.00043 -0.00035 -0.00080 2.05557 D1 0.00342 0.00000 -0.00030 0.00017 -0.00013 0.00329 D2 -3.13589 0.00000 0.00002 -0.00023 -0.00021 -3.13610 D3 -3.14096 0.00000 -0.00028 0.00026 -0.00002 -3.14098 D4 0.00291 0.00000 0.00004 -0.00014 -0.00010 0.00282 D5 -0.00154 0.00000 0.00012 -0.00014 -0.00002 -0.00156 D6 3.13793 0.00000 0.00016 -0.00015 0.00000 3.13793 D7 -3.14034 0.00000 0.00009 -0.00023 -0.00013 -3.14048 D8 -0.00088 0.00000 0.00013 -0.00024 -0.00011 -0.00098 D9 -0.00385 0.00000 0.00016 0.00003 0.00019 -0.00366 D10 -3.11841 0.00001 0.00060 0.00026 0.00085 -3.11755 D11 3.13546 0.00000 -0.00016 0.00043 0.00026 3.13572 D12 0.02090 0.00001 0.00027 0.00065 0.00093 0.02183 D13 0.00238 -0.00001 0.00017 -0.00025 -0.00009 0.00229 D14 3.12375 -0.00001 0.00015 -0.00054 -0.00039 3.12335 D15 3.11492 -0.00002 -0.00030 -0.00050 -0.00080 3.11411 D16 -0.04690 -0.00002 -0.00032 -0.00078 -0.00111 -0.04801 D17 -0.91962 -0.00001 0.00233 0.00211 0.00444 -0.91518 D18 -2.94023 0.00000 0.00275 0.00213 0.00488 -2.93534 D19 1.21082 0.00001 0.00259 0.00235 0.00493 1.21576 D20 2.25027 0.00000 0.00279 0.00235 0.00513 2.25540 D21 0.22966 0.00001 0.00321 0.00237 0.00557 0.23524 D22 -1.90247 0.00002 0.00304 0.00258 0.00563 -1.89685 D23 -0.00055 0.00001 -0.00035 0.00029 -0.00006 -0.00061 D24 -3.13916 0.00000 -0.00020 0.00015 -0.00005 -3.13920 D25 -3.12294 0.00001 -0.00034 0.00056 0.00022 -3.12272 D26 0.02164 0.00001 -0.00019 0.00042 0.00023 0.02188 D27 -1.69172 0.00001 -0.00262 -0.00123 -0.00385 -1.69557 D28 0.40697 0.00000 -0.00247 -0.00111 -0.00358 0.40339 D29 2.55004 -0.00001 -0.00264 -0.00131 -0.00395 2.54609 D30 1.42991 0.00000 -0.00264 -0.00151 -0.00415 1.42576 D31 -2.75459 0.00000 -0.00248 -0.00139 -0.00388 -2.75847 D32 -0.61153 -0.00002 -0.00265 -0.00159 -0.00424 -0.61577 D33 0.00012 0.00000 0.00021 -0.00009 0.00012 0.00024 D34 -3.13935 0.00000 0.00017 -0.00008 0.00009 -3.13925 D35 3.13873 0.00000 0.00006 0.00004 0.00010 3.13883 D36 -0.00074 0.00000 0.00002 0.00006 0.00008 -0.00066 D37 -0.84390 0.00000 -0.00303 -0.00188 -0.00491 -0.84881 D38 -2.95937 0.00001 -0.00281 -0.00190 -0.00470 -2.96408 D39 1.31342 -0.00001 -0.00295 -0.00222 -0.00517 1.30825 D40 -0.79955 -0.00001 0.00220 0.00123 0.00344 -0.79612 D41 1.18068 0.00001 0.00232 0.00107 0.00339 1.18407 D42 1.32076 -0.00002 0.00247 0.00122 0.00370 1.32446 D43 -2.98220 0.00000 0.00259 0.00107 0.00365 -2.97854 D44 -2.96461 -0.00001 0.00242 0.00127 0.00370 -2.96092 D45 -0.98438 0.00001 0.00253 0.00112 0.00365 -0.98073 D46 1.06473 -0.00001 0.00052 0.00015 0.00066 1.06539 D47 -0.88452 0.00001 0.00072 0.00031 0.00102 -0.88350 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011638 0.001800 NO RMS Displacement 0.002804 0.001200 NO Predicted change in Energy=-2.111494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.080094 0.244569 -0.379586 2 6 0 2.007843 1.129078 -0.479580 3 6 0 0.729998 0.767824 -0.016738 4 6 0 0.532152 -0.502589 0.549368 5 6 0 1.622187 -1.390034 0.644429 6 6 0 2.884866 -1.021621 0.184667 7 1 0 -0.084873 2.774865 0.211466 8 1 0 4.064519 0.535700 -0.740787 9 1 0 2.162614 2.112016 -0.924159 10 6 0 -0.367118 1.782002 -0.199783 11 6 0 -0.783311 -0.955471 1.084080 12 1 0 1.476190 -2.377238 1.079935 13 1 0 3.718227 -1.718018 0.262216 14 1 0 -0.810393 -0.806346 2.183276 15 16 0 -2.207595 -0.064325 0.376900 16 8 0 -1.570527 1.492572 0.510630 17 1 0 -0.623865 1.888365 -1.276439 18 1 0 -0.926504 -2.041417 0.915962 19 8 0 -2.307604 -0.439423 -1.034731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393584 0.000000 3 C 2.434831 1.406277 0.000000 4 C 2.813043 2.428732 1.404838 0.000000 5 C 2.417855 2.785328 2.426827 1.408819 0.000000 6 C 1.399904 2.415761 2.808226 2.436733 1.393366 7 H 4.094967 2.750567 2.178143 3.352105 4.521935 8 H 1.088263 2.156442 3.420111 3.901302 3.404740 9 H 2.150741 1.089849 2.163944 3.415531 3.875162 10 C 3.778795 2.478918 1.505233 2.566958 3.838207 11 C 4.302128 3.818497 2.543944 1.490456 2.483658 12 H 3.402437 3.874144 3.413342 2.164952 1.088831 13 H 2.161220 3.403180 3.897016 3.422104 2.155700 14 H 4.775832 4.333488 3.113017 2.136434 2.937037 15 S 5.350452 4.464044 3.078454 2.779934 4.061564 16 O 4.896761 3.730600 2.468966 2.898867 4.303573 17 H 4.150388 2.852611 2.162269 3.222827 4.413885 18 H 4.791346 4.539820 3.392014 2.151756 2.644589 19 O 5.470315 4.625092 3.423563 3.252319 4.377956 6 7 8 9 10 6 C 0.000000 7 H 4.820101 0.000000 8 H 2.161779 4.810208 0.000000 9 H 3.401591 2.603884 2.477022 0.000000 10 C 4.310858 1.111110 4.635230 2.652013 0.000000 11 C 3.777412 3.894186 5.390286 4.703294 3.052094 12 H 2.150249 5.453010 4.301125 4.963967 4.725964 13 H 1.088794 5.886607 2.491019 4.300765 5.399410 14 H 4.206629 4.152046 5.840890 5.197284 3.546126 15 S 5.185222 3.548848 6.399114 5.052518 2.669989 16 O 5.126202 1.985181 5.851102 4.047058 1.427113 17 H 4.786862 1.813907 4.908928 2.817550 1.111944 18 H 4.012645 4.939760 5.856334 5.493605 4.021980 19 O 5.365411 4.101852 6.453001 5.148293 3.065510 11 12 13 14 15 11 C 0.000000 12 H 2.669603 0.000000 13 H 4.639049 2.475876 0.000000 14 H 1.109597 2.985553 5.003000 0.000000 15 S 1.822863 4.406143 6.153309 2.401200 0.000000 16 O 2.634667 4.958026 6.191972 2.942885 1.687503 17 H 3.699308 5.306421 5.850404 4.389293 3.009108 18 H 1.108172 2.431584 4.701647 1.773405 2.416749 19 O 2.660665 4.748057 6.295039 3.568171 1.464037 16 17 18 19 16 O 0.000000 17 H 2.060689 0.000000 18 H 3.614987 4.510144 0.000000 19 O 2.581478 2.883053 2.877330 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 -3.059493 0.528741 0.272269 2 6 0 -1.917718 1.319826 0.159967 3 6 0 -0.662693 0.741122 -0.100087 4 6 0 -0.559208 -0.652494 -0.243936 5 6 0 -1.719098 -1.443546 -0.127044 6 6 0 -2.958304 -0.860107 0.128762 7 1 0 0.330812 2.516440 -0.878226 8 1 0 -4.025361 0.988157 0.473146 9 1 0 -1.999675 2.400223 0.277427 10 6 0 0.512610 1.678853 -0.171146 11 6 0 0.727480 -1.342924 -0.542601 12 1 0 -1.646528 -2.524571 -0.235070 13 1 0 -3.846484 -1.483390 0.218907 14 1 0 0.801135 -1.539400 -1.632177 15 16 0 2.201757 -0.385888 -0.059463 16 8 0 1.707371 1.098135 -0.692649 17 1 0 0.744553 2.090022 0.835612 18 1 0 0.770149 -2.332939 -0.046522 19 8 0 2.225358 -0.317781 1.402799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489648 0.7369092 0.6156127 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235371001 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\endo\endoxlt15redoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000195 -0.000162 -0.000038 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) = -0.780081815927E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016659 0.000054572 -0.000022430 2 6 0.000058721 0.000011023 -0.000008589 3 6 -0.000035230 -0.000047490 0.000016556 4 6 -0.000024785 0.000034334 -0.000013807 5 6 0.000068774 -0.000014505 -0.000008711 6 6 -0.000033439 -0.000043007 0.000031669 7 1 -0.000000063 -0.000016165 0.000001891 8 1 0.000004052 -0.000006478 0.000005761 9 1 -0.000006463 -0.000001628 0.000004217 10 6 0.000006312 0.000040545 -0.000007917 11 6 0.000017645 -0.000014682 0.000026115 12 1 -0.000011786 -0.000002659 -0.000004212 13 1 0.000006299 0.000002761 -0.000005984 14 1 0.000004910 0.000006427 -0.000007175 15 16 0.000002224 0.000051040 -0.000028686 16 8 -0.000033703 -0.000055682 -0.000020175 17 1 -0.000000504 -0.000014282 0.000008606 18 1 -0.000010190 0.000005299 -0.000005019 19 8 0.000003885 0.000010577 0.000037891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068774 RMS 0.000025116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058334 RMS 0.000012043 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.40D-07 DEPred=-2.11D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.02D-02 DXMaxT set to 6.75D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00294 0.01164 0.01611 0.01771 Eigenvalues --- 0.01984 0.02080 0.02117 0.02123 0.02131 Eigenvalues --- 0.02470 0.04345 0.05197 0.05999 0.06595 Eigenvalues --- 0.07005 0.10135 0.10958 0.11491 0.12001 Eigenvalues --- 0.12817 0.15901 0.16001 0.16003 0.16038 Eigenvalues --- 0.19648 0.21272 0.22000 0.22190 0.22652 Eigenvalues --- 0.23287 0.24597 0.29303 0.32229 0.32677 Eigenvalues --- 0.32807 0.33214 0.34150 0.34874 0.34931 Eigenvalues --- 0.34998 0.35049 0.37166 0.38268 0.41633 Eigenvalues --- 0.43085 0.43905 0.45865 0.46364 0.59252 Eigenvalues --- 0.90842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.02378274D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32496 -0.26580 -0.18247 0.14196 -0.01865 Iteration 1 RMS(Cart)= 0.00037232 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63349 -0.00002 -0.00009 0.00000 -0.00009 2.63340 R2 2.64544 0.00004 0.00001 0.00012 0.00013 2.64557 R3 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R4 2.65748 0.00004 0.00004 0.00012 0.00015 2.65763 R5 2.05952 0.00000 -0.00001 0.00000 -0.00001 2.05950 R6 2.65476 -0.00002 -0.00010 -0.00002 -0.00012 2.65464 R7 2.84448 0.00001 0.00004 0.00003 0.00007 2.84455 R8 2.66228 0.00004 0.00000 0.00013 0.00014 2.66242 R9 2.81655 0.00001 -0.00010 0.00003 -0.00007 2.81649 R10 2.63308 -0.00002 -0.00010 -0.00001 -0.00011 2.63297 R11 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R12 2.05752 0.00000 -0.00001 0.00002 0.00001 2.05753 R13 2.09969 -0.00001 0.00001 -0.00005 -0.00005 2.09965 R14 2.69685 0.00000 0.00007 0.00001 0.00008 2.69694 R15 2.10127 -0.00001 -0.00005 -0.00001 -0.00006 2.10121 R16 2.09683 -0.00001 -0.00001 -0.00003 -0.00005 2.09679 R17 3.44471 0.00002 0.00011 0.00009 0.00020 3.44491 R18 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R19 3.18892 -0.00006 -0.00013 -0.00022 -0.00035 3.18857 R20 2.76663 -0.00004 -0.00004 -0.00003 -0.00007 2.76656 A1 2.08943 0.00000 0.00000 0.00001 0.00000 2.08943 A2 2.09716 0.00001 0.00002 0.00006 0.00008 2.09725 A3 2.09659 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A4 2.10888 -0.00001 -0.00002 -0.00001 -0.00003 2.10884 A5 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A6 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A7 2.08622 0.00001 0.00003 0.00001 0.00003 2.08626 A8 2.03666 -0.00001 -0.00011 -0.00003 -0.00015 2.03651 A9 2.15994 0.00000 0.00008 0.00003 0.00012 2.16006 A10 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A11 2.14557 -0.00001 0.00002 -0.00003 0.00000 2.14557 A12 2.05700 0.00001 0.00000 0.00002 0.00002 2.05701 A13 2.10870 0.00000 0.00000 0.00000 0.00000 2.10870 A14 2.08791 -0.00001 -0.00005 -0.00006 -0.00011 2.08780 A15 2.08658 0.00001 0.00004 0.00007 0.00011 2.08668 A16 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A17 2.09495 -0.00001 -0.00002 -0.00006 -0.00008 2.09487 A18 2.09554 0.00001 0.00001 0.00006 0.00007 2.09562 A19 1.95186 0.00000 -0.00002 -0.00004 -0.00006 1.95180 A20 2.00142 0.00000 -0.00009 0.00011 0.00003 2.00145 A21 1.92889 -0.00001 -0.00002 -0.00002 -0.00004 1.92885 A22 1.78358 0.00000 0.00002 -0.00005 -0.00004 1.78354 A23 1.90875 0.00001 0.00015 0.00007 0.00023 1.90897 A24 1.88251 0.00000 -0.00003 -0.00008 -0.00011 1.88240 A25 1.91357 -0.00001 0.00003 -0.00004 -0.00001 1.91355 A26 1.98437 0.00000 -0.00005 0.00003 -0.00001 1.98436 A27 1.93626 0.00001 0.00003 0.00004 0.00007 1.93632 A28 1.87501 0.00000 -0.00003 0.00004 0.00001 1.87502 A29 1.85337 0.00000 0.00012 0.00004 0.00016 1.85353 A30 1.89573 -0.00001 -0.00009 -0.00010 -0.00020 1.89553 A31 1.69644 0.00000 0.00010 0.00013 0.00025 1.69669 A32 1.87778 -0.00001 -0.00014 -0.00004 -0.00018 1.87760 A33 1.91620 0.00000 0.00010 0.00005 0.00015 1.91635 A34 2.05557 0.00001 0.00004 0.00024 0.00029 2.05586 D1 0.00329 0.00000 0.00003 -0.00006 -0.00003 0.00326 D2 -3.13610 0.00000 -0.00003 0.00009 0.00006 -3.13604 D3 -3.14098 0.00000 0.00003 -0.00005 -0.00002 -3.14100 D4 0.00282 0.00000 -0.00003 0.00010 0.00007 0.00288 D5 -0.00156 0.00000 -0.00009 -0.00006 -0.00014 -0.00170 D6 3.13793 0.00000 -0.00006 -0.00009 -0.00015 3.13778 D7 -3.14048 0.00000 -0.00008 -0.00007 -0.00015 -3.14063 D8 -0.00098 0.00000 -0.00006 -0.00010 -0.00016 -0.00114 D9 -0.00366 0.00000 0.00009 0.00020 0.00029 -0.00337 D10 -3.11755 0.00000 0.00031 0.00001 0.00031 -3.11724 D11 3.13572 0.00000 0.00015 0.00005 0.00020 3.13593 D12 0.02183 0.00000 0.00037 -0.00014 0.00023 0.02206 D13 0.00229 -0.00001 -0.00016 -0.00022 -0.00037 0.00191 D14 3.12335 -0.00001 -0.00018 -0.00038 -0.00056 3.12280 D15 3.11411 -0.00001 -0.00040 -0.00001 -0.00041 3.11371 D16 -0.04801 -0.00001 -0.00041 -0.00018 -0.00059 -0.04859 D17 -0.91518 0.00000 0.00005 -0.00007 -0.00002 -0.91520 D18 -2.93534 0.00000 0.00009 -0.00005 0.00004 -2.93530 D19 1.21576 0.00001 0.00022 -0.00002 0.00020 1.21595 D20 2.25540 0.00000 0.00028 -0.00027 0.00001 2.25541 D21 0.23524 0.00000 0.00033 -0.00025 0.00007 0.23531 D22 -1.89685 0.00000 0.00045 -0.00022 0.00023 -1.89662 D23 -0.00061 0.00001 0.00011 0.00010 0.00021 -0.00040 D24 -3.13920 0.00001 0.00010 0.00019 0.00029 -3.13892 D25 -3.12272 0.00001 0.00012 0.00026 0.00038 -3.12234 D26 0.02188 0.00001 0.00012 0.00034 0.00046 0.02234 D27 -1.69557 0.00000 0.00015 0.00013 0.00027 -1.69529 D28 0.40339 0.00000 0.00010 0.00017 0.00027 0.40366 D29 2.54609 0.00000 -0.00004 0.00008 0.00005 2.54614 D30 1.42576 0.00000 0.00013 -0.00003 0.00009 1.42585 D31 -2.75847 0.00000 0.00008 0.00001 0.00009 -2.75838 D32 -0.61577 -0.00001 -0.00005 -0.00008 -0.00013 -0.61590 D33 0.00024 0.00000 0.00001 0.00003 0.00005 0.00029 D34 -3.13925 0.00000 -0.00001 0.00006 0.00005 -3.13920 D35 3.13883 0.00000 0.00002 -0.00005 -0.00003 3.13880 D36 -0.00066 0.00000 0.00000 -0.00002 -0.00002 -0.00068 D37 -0.84881 0.00001 0.00000 0.00058 0.00058 -0.84823 D38 -2.96408 0.00001 0.00006 0.00060 0.00066 -2.96342 D39 1.30825 0.00000 -0.00011 0.00057 0.00046 1.30871 D40 -0.79612 0.00000 0.00015 0.00013 0.00027 -0.79584 D41 1.18407 0.00000 0.00026 0.00022 0.00048 1.18455 D42 1.32446 0.00000 0.00013 0.00012 0.00026 1.32471 D43 -2.97854 0.00000 0.00025 0.00022 0.00047 -2.97808 D44 -2.96092 0.00000 0.00021 0.00013 0.00034 -2.96057 D45 -0.98073 0.00000 0.00033 0.00023 0.00056 -0.98018 D46 1.06539 -0.00001 -0.00019 -0.00052 -0.00070 1.06470 D47 -0.88350 -0.00001 -0.00011 -0.00054 -0.00065 -0.88415 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001259 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-5.642785D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1111 -DE/DX = 0.0 ! ! R14 R(10,16) 1.4271 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1119 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1096 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8229 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1082 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6875 -DE/DX = -0.0001 ! ! R20 R(15,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7157 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1586 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1256 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8297 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5012 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.669 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5316 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6921 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7557 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2008 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9321 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8572 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8195 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6282 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5521 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9025 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0317 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0657 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.8333 -DE/DX = 0.0 ! ! A20 A(3,10,16) 114.6728 -DE/DX = 0.0 ! ! A21 A(3,10,17) 110.5174 -DE/DX = 0.0 ! ! A22 A(7,10,16) 102.1915 -DE/DX = 0.0 ! ! A23 A(7,10,17) 109.3633 -DE/DX = 0.0 ! ! A24 A(16,10,17) 107.8601 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.6394 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.6959 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.9393 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.43 -DE/DX = 0.0 ! ! A29 A(14,11,18) 106.1905 -DE/DX = 0.0 ! ! A30 A(15,11,18) 108.6176 -DE/DX = 0.0 ! ! A31 A(11,15,16) 97.1991 -DE/DX = 0.0 ! ! A32 A(11,15,19) 107.5888 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.7902 -DE/DX = 0.0 ! ! A34 A(10,16,15) 117.7753 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1884 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.6852 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1614 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0894 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7903 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.936 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0564 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2097 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.6226 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.6638 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2509 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1311 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.955 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.4256 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7505 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -52.4358 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -168.1829 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 69.6577 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 129.2251 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 13.4781 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -108.6814 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0351 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.863 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.9186 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2535 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -97.1489 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 23.1124 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 145.8801 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 81.6899 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -158.0488 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -35.2811 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0137 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.866 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.8417 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0379 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -48.6333 -DE/DX = 0.0 ! ! D38 D(7,10,16,15) -169.829 -DE/DX = 0.0 ! ! D39 D(17,10,16,15) 74.9572 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -45.614 -DE/DX = 0.0 ! ! D41 D(4,11,15,19) 67.8421 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) 75.8859 -DE/DX = 0.0 ! ! D43 D(14,11,15,19) -170.6579 -DE/DX = 0.0 ! ! D44 D(18,11,15,16) -169.648 -DE/DX = 0.0 ! ! D45 D(18,11,15,19) -56.1919 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 61.0426 -DE/DX = 0.0 ! ! D47 D(19,15,16,10) -50.6209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.080094 0.244569 -0.379586 2 6 0 2.007843 1.129078 -0.479580 3 6 0 0.729998 0.767824 -0.016738 4 6 0 0.532152 -0.502589 0.549368 5 6 0 1.622187 -1.390034 0.644429 6 6 0 2.884866 -1.021621 0.184667 7 1 0 -0.084873 2.774865 0.211466 8 1 0 4.064519 0.535700 -0.740787 9 1 0 2.162614 2.112016 -0.924159 10 6 0 -0.367118 1.782002 -0.199783 11 6 0 -0.783311 -0.955471 1.084080 12 1 0 1.476190 -2.377238 1.079935 13 1 0 3.718227 -1.718018 0.262216 14 1 0 -0.810393 -0.806346 2.183276 15 16 0 -2.207595 -0.064325 0.376900 16 8 0 -1.570527 1.492572 0.510630 17 1 0 -0.623865 1.888365 -1.276439 18 1 0 -0.926504 -2.041417 0.915962 19 8 0 -2.307604 -0.439423 -1.034731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393584 0.000000 3 C 2.434831 1.406277 0.000000 4 C 2.813043 2.428732 1.404838 0.000000 5 C 2.417855 2.785328 2.426827 1.408819 0.000000 6 C 1.399904 2.415761 2.808226 2.436733 1.393366 7 H 4.094967 2.750567 2.178143 3.352105 4.521935 8 H 1.088263 2.156442 3.420111 3.901302 3.404740 9 H 2.150741 1.089849 2.163944 3.415531 3.875162 10 C 3.778795 2.478918 1.505233 2.566958 3.838207 11 C 4.302128 3.818497 2.543944 1.490456 2.483658 12 H 3.402437 3.874144 3.413342 2.164952 1.088831 13 H 2.161220 3.403180 3.897016 3.422104 2.155700 14 H 4.775832 4.333488 3.113017 2.136434 2.937037 15 S 5.350452 4.464044 3.078454 2.779934 4.061564 16 O 4.896761 3.730600 2.468966 2.898867 4.303573 17 H 4.150388 2.852611 2.162269 3.222827 4.413885 18 H 4.791346 4.539820 3.392014 2.151756 2.644589 19 O 5.470315 4.625092 3.423563 3.252319 4.377956 6 7 8 9 10 6 C 0.000000 7 H 4.820101 0.000000 8 H 2.161779 4.810208 0.000000 9 H 3.401591 2.603884 2.477022 0.000000 10 C 4.310858 1.111110 4.635230 2.652013 0.000000 11 C 3.777412 3.894186 5.390286 4.703294 3.052094 12 H 2.150249 5.453010 4.301125 4.963967 4.725964 13 H 1.088794 5.886607 2.491019 4.300765 5.399410 14 H 4.206629 4.152046 5.840890 5.197284 3.546126 15 S 5.185222 3.548848 6.399114 5.052518 2.669989 16 O 5.126202 1.985181 5.851102 4.047058 1.427113 17 H 4.786862 1.813907 4.908928 2.817550 1.111944 18 H 4.012645 4.939760 5.856334 5.493605 4.021980 19 O 5.365411 4.101852 6.453001 5.148293 3.065510 11 12 13 14 15 11 C 0.000000 12 H 2.669603 0.000000 13 H 4.639049 2.475876 0.000000 14 H 1.109597 2.985553 5.003000 0.000000 15 S 1.822863 4.406143 6.153309 2.401200 0.000000 16 O 2.634667 4.958026 6.191972 2.942885 1.687503 17 H 3.699308 5.306421 5.850404 4.389293 3.009108 18 H 1.108172 2.431584 4.701647 1.773405 2.416749 19 O 2.660665 4.748057 6.295039 3.568171 1.464037 16 17 18 19 16 O 0.000000 17 H 2.060689 0.000000 18 H 3.614987 4.510144 0.000000 19 O 2.581478 2.883053 2.877330 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 -3.059493 0.528741 0.272269 2 6 0 -1.917718 1.319826 0.159967 3 6 0 -0.662693 0.741122 -0.100087 4 6 0 -0.559208 -0.652494 -0.243936 5 6 0 -1.719098 -1.443546 -0.127044 6 6 0 -2.958304 -0.860107 0.128762 7 1 0 0.330812 2.516440 -0.878226 8 1 0 -4.025361 0.988157 0.473146 9 1 0 -1.999675 2.400223 0.277427 10 6 0 0.512610 1.678853 -0.171146 11 6 0 0.727480 -1.342924 -0.542601 12 1 0 -1.646528 -2.524571 -0.235070 13 1 0 -3.846484 -1.483390 0.218907 14 1 0 0.801135 -1.539400 -1.632177 15 16 0 2.201757 -0.385888 -0.059463 16 8 0 1.707371 1.098135 -0.692649 17 1 0 0.744553 2.090022 0.835612 18 1 0 0.770149 -2.332939 -0.046522 19 8 0 2.225358 -0.317781 1.402799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489648 0.7369092 0.6156127 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.02334 0.33004 -0.15135 -0.27939 0.21819 2 1PX 0.01520 0.11703 -0.02936 -0.05482 -0.04731 3 1PY -0.00478 -0.05083 0.03496 -0.03727 -0.14182 4 1PZ -0.00272 -0.02395 0.00790 0.00546 -0.00564 5 2 C 1S 0.04281 0.35052 -0.06840 -0.31485 -0.17528 6 1PX 0.02223 0.02263 0.05806 0.03070 -0.18253 7 1PY -0.01753 -0.12443 0.04704 0.02036 -0.03974 8 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02526 9 3 C 1S 0.13481 0.37695 0.08397 -0.08717 -0.40046 10 1PX 0.04687 -0.08878 0.12519 0.08307 -0.03689 11 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07267 12 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 13 4 C 1S 0.15953 0.36005 -0.04323 0.37756 -0.14114 14 1PX 0.05298 -0.10720 0.06751 0.08009 -0.09554 15 1PY 0.01736 0.05702 0.05010 -0.14395 -0.13095 16 1PZ 0.00123 0.01812 -0.01156 -0.03324 0.00311 17 5 C 1S 0.05639 0.33993 -0.14653 0.22394 0.23061 18 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14621 19 1PY 0.02136 0.12818 -0.03648 -0.00817 0.01163 20 1PZ -0.00119 0.01069 -0.00839 -0.02594 0.02451 21 6 C 1S 0.02551 0.32918 -0.16872 -0.08305 0.39497 22 1PX 0.01645 0.10608 -0.03763 0.05664 0.02482 23 1PY 0.00578 0.07176 -0.02725 -0.10690 0.01218 24 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 25 7 H 1S 0.04355 0.05945 0.13822 -0.08629 -0.11706 26 8 H 1S 0.00438 0.09410 -0.04932 -0.11146 0.08984 27 9 H 1S 0.01293 0.10546 -0.00930 -0.13634 -0.09347 28 10 C 1S 0.15987 0.14882 0.36716 -0.17336 -0.25600 29 1PX 0.05354 -0.05724 0.13867 0.00998 0.20527 30 1PY -0.07907 -0.04144 -0.08331 -0.02403 -0.00153 31 1PZ -0.00716 -0.00310 -0.06332 -0.00163 -0.04575 32 11 C 1S 0.22078 0.08677 -0.01502 0.45341 -0.10455 33 1PX 0.04335 -0.08734 -0.00321 -0.09112 0.03329 34 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 35 1PZ 0.04478 -0.00093 -0.02279 0.00229 -0.01043 36 12 H 1S 0.01986 0.09968 -0.04913 0.11596 0.09272 37 13 H 1S 0.00508 0.09405 -0.05571 -0.03071 0.16654 38 14 H 1S 0.07418 0.03833 0.00240 0.19831 -0.03804 39 15 S 1S 0.57487 -0.13890 -0.09925 0.05087 0.06378 40 1PX -0.13583 -0.02081 -0.06350 -0.10849 0.00647 41 1PY 0.07385 -0.00687 0.12788 -0.07549 0.11851 42 1PZ 0.20559 -0.10459 -0.20841 -0.14421 -0.06389 43 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 44 1D+1 0.01471 -0.00182 0.00188 0.00671 0.00254 45 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 46 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.31767 0.03095 0.63193 -0.07068 0.41990 49 1PX -0.04864 -0.05266 -0.17323 0.04220 0.06523 50 1PY -0.10230 0.02504 0.02525 -0.06977 -0.07048 51 1PZ 0.11100 -0.00211 0.09472 -0.03231 0.02652 52 17 H 1S 0.06375 0.05316 0.13148 -0.08095 -0.11097 53 18 H 1S 0.08061 0.03206 -0.02511 0.19626 -0.03724 54 19 O 1S 0.47688 -0.21005 -0.35818 -0.24806 -0.06448 55 1PX -0.03155 -0.00182 -0.00813 -0.01972 0.00556 56 1PY -0.00286 0.00502 0.03233 -0.01370 0.02037 57 1PZ -0.27572 0.09663 0.13304 0.05800 0.00455 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S -0.30406 0.20383 -0.20000 -0.18958 -0.19935 2 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07433 3 1PY -0.14217 -0.12150 -0.18577 0.18239 -0.14813 4 1PZ -0.00553 0.00973 -0.01328 -0.00666 -0.03112 5 2 C 1S -0.30928 -0.14329 -0.11099 0.32576 0.10953 6 1PX 0.13419 -0.09428 0.22512 0.03828 0.24277 7 1PY 0.01744 0.04459 -0.01659 0.17713 0.00780 8 1PZ -0.01981 0.02017 -0.03310 0.01075 -0.05331 9 3 C 1S 0.03942 -0.16115 0.23355 -0.15098 0.17310 10 1PX 0.12418 0.18620 0.04455 -0.16048 -0.14667 11 1PY -0.01209 0.16723 0.06144 0.30389 0.07642 12 1PZ -0.02032 -0.01275 0.01566 0.05687 -0.00947 13 4 C 1S 0.09536 -0.20256 -0.15152 -0.24705 -0.13560 14 1PX -0.15681 0.17943 -0.01738 -0.10863 0.12457 15 1PY -0.02398 -0.10225 0.20926 -0.26023 0.11072 16 1PZ 0.02589 -0.03970 0.03569 -0.00277 -0.04631 17 5 C 1S 0.35181 -0.09059 -0.01114 0.33025 -0.15383 18 1PX -0.04389 -0.14616 -0.23183 -0.05534 -0.21922 19 1PY 0.00385 -0.06532 0.01943 -0.17906 -0.00438 20 1PZ 0.00774 0.01799 0.04304 -0.00653 0.02356 21 6 C 1S 0.15406 0.27756 0.24142 -0.07822 0.20996 22 1PX 0.10784 -0.12862 -0.00812 0.17035 -0.08509 23 1PY -0.17456 0.04804 -0.11570 -0.22941 -0.11941 24 1PZ -0.03359 0.02523 -0.00837 -0.04837 -0.00199 25 7 H 1S 0.12787 0.19485 -0.03883 0.07557 -0.08692 26 8 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17512 27 9 H 1S -0.13635 -0.03103 -0.07235 0.25041 0.03917 28 10 C 1S 0.26708 0.36173 0.00264 0.05393 -0.19461 29 1PX 0.02459 -0.00780 -0.20653 -0.02025 -0.03711 30 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 31 1PZ -0.01281 0.00916 0.09366 0.02363 -0.12235 32 11 C 1S -0.26771 0.31417 -0.13782 0.06765 0.23355 33 1PX -0.10373 0.08410 0.19905 0.10285 0.03271 34 1PY -0.01929 -0.06455 0.11170 -0.13229 -0.14150 35 1PZ 0.02039 -0.02000 0.01178 -0.01810 -0.11055 36 12 H 1S 0.15437 -0.00732 -0.02919 0.25347 -0.07620 37 13 H 1S 0.07435 0.17063 0.14995 -0.04160 0.18233 38 14 H 1S -0.13197 0.16029 -0.07217 0.05891 0.19157 39 15 S 1S -0.23119 0.01717 0.36665 0.12662 -0.26999 40 1PX 0.10946 -0.07918 -0.05871 0.00423 -0.01589 41 1PY 0.01026 -0.18419 0.05591 -0.02318 -0.07843 42 1PZ 0.17816 -0.00168 -0.13376 -0.03988 -0.01459 43 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 44 1D+1 -0.01156 0.00260 0.00681 0.00199 0.00783 45 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 46 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01476 48 16 O 1S -0.05573 -0.26186 -0.17245 0.02043 0.22709 49 1PX -0.13402 -0.17673 0.12975 0.05777 0.00483 50 1PY 0.18873 0.14534 -0.27954 -0.01298 0.07393 51 1PZ 0.02177 0.01943 0.03768 0.00463 -0.16501 52 17 H 1S 0.11726 0.17865 0.01138 0.06188 -0.18265 53 18 H 1S -0.10376 0.16849 -0.11298 0.09991 0.15518 54 19 O 1S 0.29075 -0.06052 -0.34088 -0.09744 0.30247 55 1PX 0.02055 -0.02327 -0.01835 0.00439 0.00856 56 1PY 0.00573 -0.03949 0.01432 -0.01011 -0.03443 57 1PZ -0.00463 0.00244 -0.09487 -0.03717 0.17969 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.05376 0.01525 -0.08216 0.14438 0.08692 2 1PX 0.27343 0.05004 0.25907 0.05883 -0.13631 3 1PY -0.09298 -0.24803 0.06134 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H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82956 30 1PY 0.99120 31 1PZ 1.10127 32 11 C 1S 1.13369 33 1PX 1.11261 34 1PY 1.16915 35 1PZ 1.19152 36 12 H 1S 0.84793 37 13 H 1S 0.85441 38 14 H 1S 0.80515 39 15 S 1S 1.83092 40 1PX 1.04359 41 1PY 0.76800 42 1PZ 0.78725 43 1D 0 0.08237 44 1D+1 0.10890 45 1D-1 0.10134 46 1D+2 0.02243 47 1D-2 0.03931 48 16 O 1S 1.86818 49 1PX 1.47908 50 1PY 1.52062 51 1PZ 1.70435 52 17 H 1S 0.85289 53 18 H 1S 0.80709 54 19 O 1S 1.88527 55 1PX 1.77376 56 1PY 1.70570 57 1PZ 1.32687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158013 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092751 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896927 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201293 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119033 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 0.844764 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852356 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019481 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606978 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847935 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 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805153 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784116 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572228 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852888 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807095 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 6.691597 Mulliken charges: 1 1 C -0.158013 2 C -0.142168 3 C -0.092751 4 C 0.103073 5 C -0.201293 6 C -0.119033 7 H 0.155236 8 H 0.149182 9 H 0.147644 10 C -0.019481 11 C -0.606978 12 H 0.152065 13 H 0.145595 14 H 0.194847 15 S 1.215884 16 O -0.572228 17 H 0.147112 18 H 0.192905 19 O -0.691597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008831 2 C 0.005477 3 C -0.092751 4 C 0.103073 5 C -0.049228 6 C 0.026562 10 C 0.282867 11 C -0.219227 15 S 1.215884 16 O -0.572228 19 O -0.691597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235371001D+02 E-N=-6.145780863071D+02 KE=-3.440770818465D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938735 2 O -1.103579 -1.089002 3 O -1.065812 -0.917316 4 O -1.003197 -0.996264 5 O -0.980780 -0.942758 6 O -0.920396 -0.884437 7 O -0.861071 -0.837724 8 O -0.810157 -0.726946 9 O -0.785169 -0.775381 10 O -0.706047 -0.673639 11 O -0.649436 -0.581850 12 O -0.616402 -0.549610 13 O -0.590191 -0.545388 14 O -0.587718 -0.554727 15 O -0.572346 -0.572009 16 O -0.545467 -0.494897 17 O -0.535346 -0.463342 18 O -0.526527 -0.505353 19 O -0.515158 -0.451701 20 O -0.487796 -0.437057 21 O -0.474578 -0.430444 22 O -0.468024 -0.415083 23 O -0.450906 -0.407457 24 O -0.445708 -0.378490 25 O -0.409661 -0.292053 26 O -0.396659 -0.290021 27 O -0.359014 -0.392935 28 O -0.348011 -0.387058 29 O -0.328907 -0.272179 30 V 0.004053 -0.286048 31 V 0.005501 -0.279955 32 V 0.010261 -0.112220 33 V 0.026745 -0.144369 34 V 0.049448 -0.127088 35 V 0.090081 -0.244026 36 V 0.111623 -0.130466 37 V 0.123307 -0.211515 38 V 0.137213 -0.203393 39 V 0.161653 -0.226205 40 V 0.170560 -0.208456 41 V 0.174441 -0.172412 42 V 0.178261 -0.223525 43 V 0.180069 -0.225850 44 V 0.185533 -0.201706 45 V 0.192955 -0.249391 46 V 0.200424 -0.249353 47 V 0.202210 -0.236708 48 V 0.206749 -0.196382 49 V 0.209258 -0.238107 50 V 0.210838 -0.180775 51 V 0.216917 -0.144850 52 V 0.220325 -0.229986 53 V 0.222541 -0.228576 54 V 0.226302 -0.190802 55 V 0.228710 -0.123000 56 V 0.233950 -0.106311 57 V 0.266725 -0.032246 Total kinetic energy from orbitals=-3.440770818465D+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,3.0800937328,0.2445691081 ,-0.3795857708|C,2.0078427084,1.1290781432,-0.4795800165|C,0.729998003 5,0.7678238414,-0.0167378183|C,0.5321520618,-0.5025894559,0.5493684724 |C,1.6221869439,-1.3900336424,0.6444288375|C,2.8848663672,-1.021620623 2,0.1846666664|H,-0.0848730373,2.7748651645,0.2114662016|H,4.064518799 5,0.5356995109,-0.7407865977|H,2.1626140584,2.1120156402,-0.9241588728 |C,-0.3671178427,1.7820016127,-0.1997832092|C,-0.783310622,-0.95547146 91,1.0840797007|H,1.4761904554,-2.3772375137,1.079935452|H,3.718226584 ,-1.718018475,0.2622161482|H,-0.8103928276,-0.8063460151,2.1832761373| S,-2.2075950692,-0.0643250896,0.3769004551|O,-1.5705272706,1.492571903 5,0.5106303691|H,-0.6238652683,1.8883650244,-1.2764389695|H,-0.9265035 024,-2.0414165207,0.9159620165|O,-2.3076042748,-0.4394231444,-1.034731 2019||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=4.438e-009 |RMSF=2.512e-005|Dipole=0.5966134,-0.0792651,1.0916061|PG=C01 [X(C8H8O 2S1)]||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 23:21:09 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\endo\endoxlt15redoproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0800937328,0.2445691081,-0.3795857708 C,0,2.0078427084,1.1290781432,-0.4795800165 C,0,0.7299980035,0.7678238414,-0.0167378183 C,0,0.5321520618,-0.5025894559,0.5493684724 C,0,1.6221869439,-1.3900336424,0.6444288375 C,0,2.8848663672,-1.0216206232,0.1846666664 H,0,-0.0848730373,2.7748651645,0.2114662016 H,0,4.0645187995,0.5356995109,-0.7407865977 H,0,2.1626140584,2.1120156402,-0.9241588728 C,0,-0.3671178427,1.7820016127,-0.1997832092 C,0,-0.783310622,-0.9554714691,1.0840797007 H,0,1.4761904554,-2.3772375137,1.079935452 H,0,3.718226584,-1.718018475,0.2622161482 H,0,-0.8103928276,-0.8063460151,2.1832761373 S,0,-2.2075950692,-0.0643250896,0.3769004551 O,0,-1.5705272706,1.4925719035,0.5106303691 H,0,-0.6238652683,1.8883650244,-1.2764389695 H,0,-0.9265035024,-2.0414165207,0.9159620165 O,0,-2.3076042748,-0.4394231444,-1.0347312019 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4063 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4088 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3934 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1111 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.1119 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1096 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.8229 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1082 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7157 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1586 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1256 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8297 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5012 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.669 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5316 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.6921 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.7557 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2008 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9321 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.8572 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8195 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6282 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5521 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9025 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0317 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0657 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.8333 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 114.6728 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 110.5174 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 102.1915 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 109.3633 calculate D2E/DX2 analytically ! ! A24 A(16,10,17) 107.8601 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.6394 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 113.6959 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.9393 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 107.43 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 106.1905 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 108.6176 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 97.1991 calculate D2E/DX2 analytically ! ! A32 A(11,15,19) 107.5888 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.7902 calculate D2E/DX2 analytically ! ! A34 A(10,16,15) 117.7753 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1884 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.6852 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.965 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1614 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0894 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7903 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.936 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0564 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2097 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.6226 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6638 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2509 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1311 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.955 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.4256 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7505 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -52.4358 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -168.1829 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 69.6577 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 129.2251 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 13.4781 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) -108.6814 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0351 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.863 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.9186 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2535 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -97.1489 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 23.1124 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 145.8801 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 81.6899 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -158.0488 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -35.2811 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0137 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.866 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.8417 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0379 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -48.6333 calculate D2E/DX2 analytically ! ! D38 D(7,10,16,15) -169.829 calculate D2E/DX2 analytically ! ! D39 D(17,10,16,15) 74.9572 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) -45.614 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,19) 67.8421 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) 75.8859 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,19) -170.6579 calculate D2E/DX2 analytically ! ! D44 D(18,11,15,16) -169.648 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,19) -56.1919 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 61.0426 calculate D2E/DX2 analytically ! ! D47 D(19,15,16,10) -50.6209 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 3.080094 0.244569 -0.379586 2 6 0 2.007843 1.129078 -0.479580 3 6 0 0.729998 0.767824 -0.016738 4 6 0 0.532152 -0.502589 0.549368 5 6 0 1.622187 -1.390034 0.644429 6 6 0 2.884866 -1.021621 0.184667 7 1 0 -0.084873 2.774865 0.211466 8 1 0 4.064519 0.535700 -0.740787 9 1 0 2.162614 2.112016 -0.924159 10 6 0 -0.367118 1.782002 -0.199783 11 6 0 -0.783311 -0.955471 1.084080 12 1 0 1.476190 -2.377238 1.079935 13 1 0 3.718227 -1.718018 0.262216 14 1 0 -0.810393 -0.806346 2.183276 15 16 0 -2.207595 -0.064325 0.376900 16 8 0 -1.570527 1.492572 0.510630 17 1 0 -0.623865 1.888365 -1.276439 18 1 0 -0.926504 -2.041417 0.915962 19 8 0 -2.307604 -0.439423 -1.034731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393584 0.000000 3 C 2.434831 1.406277 0.000000 4 C 2.813043 2.428732 1.404838 0.000000 5 C 2.417855 2.785328 2.426827 1.408819 0.000000 6 C 1.399904 2.415761 2.808226 2.436733 1.393366 7 H 4.094967 2.750567 2.178143 3.352105 4.521935 8 H 1.088263 2.156442 3.420111 3.901302 3.404740 9 H 2.150741 1.089849 2.163944 3.415531 3.875162 10 C 3.778795 2.478918 1.505233 2.566958 3.838207 11 C 4.302128 3.818497 2.543944 1.490456 2.483658 12 H 3.402437 3.874144 3.413342 2.164952 1.088831 13 H 2.161220 3.403180 3.897016 3.422104 2.155700 14 H 4.775832 4.333488 3.113017 2.136434 2.937037 15 S 5.350452 4.464044 3.078454 2.779934 4.061564 16 O 4.896761 3.730600 2.468966 2.898867 4.303573 17 H 4.150388 2.852611 2.162269 3.222827 4.413885 18 H 4.791346 4.539820 3.392014 2.151756 2.644589 19 O 5.470315 4.625092 3.423563 3.252319 4.377956 6 7 8 9 10 6 C 0.000000 7 H 4.820101 0.000000 8 H 2.161779 4.810208 0.000000 9 H 3.401591 2.603884 2.477022 0.000000 10 C 4.310858 1.111110 4.635230 2.652013 0.000000 11 C 3.777412 3.894186 5.390286 4.703294 3.052094 12 H 2.150249 5.453010 4.301125 4.963967 4.725964 13 H 1.088794 5.886607 2.491019 4.300765 5.399410 14 H 4.206629 4.152046 5.840890 5.197284 3.546126 15 S 5.185222 3.548848 6.399114 5.052518 2.669989 16 O 5.126202 1.985181 5.851102 4.047058 1.427113 17 H 4.786862 1.813907 4.908928 2.817550 1.111944 18 H 4.012645 4.939760 5.856334 5.493605 4.021980 19 O 5.365411 4.101852 6.453001 5.148293 3.065510 11 12 13 14 15 11 C 0.000000 12 H 2.669603 0.000000 13 H 4.639049 2.475876 0.000000 14 H 1.109597 2.985553 5.003000 0.000000 15 S 1.822863 4.406143 6.153309 2.401200 0.000000 16 O 2.634667 4.958026 6.191972 2.942885 1.687503 17 H 3.699308 5.306421 5.850404 4.389293 3.009108 18 H 1.108172 2.431584 4.701647 1.773405 2.416749 19 O 2.660665 4.748057 6.295039 3.568171 1.464037 16 17 18 19 16 O 0.000000 17 H 2.060689 0.000000 18 H 3.614987 4.510144 0.000000 19 O 2.581478 2.883053 2.877330 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 -3.059493 0.528741 0.272269 2 6 0 -1.917718 1.319826 0.159967 3 6 0 -0.662693 0.741122 -0.100087 4 6 0 -0.559208 -0.652494 -0.243936 5 6 0 -1.719098 -1.443546 -0.127044 6 6 0 -2.958304 -0.860107 0.128762 7 1 0 0.330812 2.516440 -0.878226 8 1 0 -4.025361 0.988157 0.473146 9 1 0 -1.999675 2.400223 0.277427 10 6 0 0.512610 1.678853 -0.171146 11 6 0 0.727480 -1.342924 -0.542601 12 1 0 -1.646528 -2.524571 -0.235070 13 1 0 -3.846484 -1.483390 0.218907 14 1 0 0.801135 -1.539400 -1.632177 15 16 0 2.201757 -0.385888 -0.059463 16 8 0 1.707371 1.098135 -0.692649 17 1 0 0.744553 2.090022 0.835612 18 1 0 0.770149 -2.332939 -0.046522 19 8 0 2.225358 -0.317781 1.402799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489648 0.7369092 0.6156127 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.781603957102 0.999175709821 0.514513338948 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 -3.623962443104 2.494110617120 0.302294430627 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 -1.252308680013 1.400518463011 -0.189136993703 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 -1.056750209843 -1.233035528926 -0.460971885670 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 -3.248623965584 -2.727905683632 -0.240078268216 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 -5.590383542803 -1.625365767468 0.243324854305 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 0.625143999494 4.755383028475 -1.659607098206 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 -7.606830049185 1.867345826045 0.894116286995 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.778838932344 4.535764418725 0.524260793226 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 0.968693030456 3.172571457281 -0.323419346111 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 1.374738206638 -2.537758049728 -1.025367128956 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 -3.111487250727 -4.770748080850 -0.444218468209 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 -7.268801848770 -2.803200539636 0.413673652857 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 1.513925346615 -2.909044520940 -3.084368091814 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 4.160716935010 -0.729223083138 -0.112368128688 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 3.226464226119 2.075175089350 -1.308916266831 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 1.407002100100 3.949568675288 1.579078129211 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 1.455370494390 -4.408615221072 -0.087914132294 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 4.205317592431 -0.600519034437 2.650905639318 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 343.1235371001 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\endo\endoxlt15redoproduct.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) = -0.780081815982E-01 A.U. after 2 cycles NFock= 1 Conv=0.79D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.02334 0.33004 -0.15135 -0.27939 0.21819 2 1PX 0.01520 0.11703 -0.02936 -0.05482 -0.04731 3 1PY -0.00478 -0.05083 0.03496 -0.03727 -0.14182 4 1PZ -0.00272 -0.02395 0.00790 0.00546 -0.00564 5 2 C 1S 0.04281 0.35052 -0.06840 -0.31485 -0.17528 6 1PX 0.02223 0.02263 0.05806 0.03070 -0.18253 7 1PY -0.01753 -0.12443 0.04704 0.02036 -0.03974 8 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02526 9 3 C 1S 0.13481 0.37695 0.08397 -0.08717 -0.40046 10 1PX 0.04687 -0.08878 0.12519 0.08307 -0.03689 11 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07267 12 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 13 4 C 1S 0.15953 0.36005 -0.04323 0.37756 -0.14114 14 1PX 0.05298 -0.10720 0.06751 0.08009 -0.09554 15 1PY 0.01736 0.05702 0.05010 -0.14395 -0.13095 16 1PZ 0.00123 0.01812 -0.01156 -0.03324 0.00311 17 5 C 1S 0.05639 0.33993 -0.14653 0.22394 0.23061 18 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14621 19 1PY 0.02136 0.12818 -0.03648 -0.00817 0.01163 20 1PZ -0.00119 0.01069 -0.00839 -0.02594 0.02451 21 6 C 1S 0.02551 0.32918 -0.16872 -0.08305 0.39497 22 1PX 0.01645 0.10608 -0.03763 0.05664 0.02482 23 1PY 0.00578 0.07176 -0.02725 -0.10690 0.01218 24 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 25 7 H 1S 0.04355 0.05945 0.13822 -0.08629 -0.11706 26 8 H 1S 0.00438 0.09410 -0.04932 -0.11146 0.08984 27 9 H 1S 0.01293 0.10546 -0.00930 -0.13634 -0.09347 28 10 C 1S 0.15987 0.14882 0.36716 -0.17336 -0.25600 29 1PX 0.05354 -0.05724 0.13867 0.00998 0.20527 30 1PY -0.07907 -0.04144 -0.08331 -0.02403 -0.00153 31 1PZ -0.00716 -0.00310 -0.06332 -0.00163 -0.04575 32 11 C 1S 0.22078 0.08677 -0.01502 0.45341 -0.10455 33 1PX 0.04335 -0.08734 -0.00321 -0.09112 0.03329 34 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 35 1PZ 0.04478 -0.00093 -0.02279 0.00229 -0.01043 36 12 H 1S 0.01986 0.09968 -0.04913 0.11596 0.09272 37 13 H 1S 0.00508 0.09405 -0.05571 -0.03071 0.16654 38 14 H 1S 0.07418 0.03833 0.00240 0.19831 -0.03804 39 15 S 1S 0.57487 -0.13890 -0.09925 0.05087 0.06378 40 1PX -0.13583 -0.02081 -0.06350 -0.10849 0.00647 41 1PY 0.07385 -0.00687 0.12788 -0.07549 0.11851 42 1PZ 0.20559 -0.10459 -0.20841 -0.14421 -0.06389 43 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 44 1D+1 0.01471 -0.00182 0.00188 0.00671 0.00254 45 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 46 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.31767 0.03095 0.63193 -0.07068 0.41990 49 1PX -0.04864 -0.05266 -0.17323 0.04220 0.06523 50 1PY -0.10230 0.02504 0.02525 -0.06977 -0.07048 51 1PZ 0.11100 -0.00211 0.09472 -0.03231 0.02652 52 17 H 1S 0.06375 0.05316 0.13148 -0.08095 -0.11097 53 18 H 1S 0.08061 0.03206 -0.02511 0.19626 -0.03724 54 19 O 1S 0.47688 -0.21005 -0.35818 -0.24806 -0.06448 55 1PX -0.03155 -0.00182 -0.00813 -0.01972 0.00556 56 1PY -0.00286 0.00502 0.03233 -0.01370 0.02037 57 1PZ -0.27572 0.09663 0.13304 0.05800 0.00455 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S -0.30406 0.20383 -0.20000 -0.18958 -0.19935 2 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07433 3 1PY -0.14217 -0.12150 -0.18577 0.18239 -0.14813 4 1PZ -0.00553 0.00973 -0.01328 -0.00666 -0.03112 5 2 C 1S -0.30928 -0.14329 -0.11099 0.32576 0.10953 6 1PX 0.13419 -0.09428 0.22512 0.03828 0.24277 7 1PY 0.01744 0.04459 -0.01659 0.17713 0.00780 8 1PZ -0.01981 0.02017 -0.03310 0.01075 -0.05331 9 3 C 1S 0.03942 -0.16115 0.23355 -0.15098 0.17310 10 1PX 0.12418 0.18620 0.04455 -0.16048 -0.14667 11 1PY -0.01209 0.16723 0.06144 0.30389 0.07642 12 1PZ -0.02032 -0.01275 0.01566 0.05687 -0.00947 13 4 C 1S 0.09536 -0.20256 -0.15152 -0.24705 -0.13560 14 1PX -0.15681 0.17943 -0.01738 -0.10863 0.12457 15 1PY -0.02398 -0.10225 0.20926 -0.26023 0.11072 16 1PZ 0.02589 -0.03970 0.03569 -0.00277 -0.04631 17 5 C 1S 0.35181 -0.09059 -0.01114 0.33025 -0.15383 18 1PX -0.04389 -0.14616 -0.23183 -0.05534 -0.21922 19 1PY 0.00385 -0.06532 0.01943 -0.17906 -0.00438 20 1PZ 0.00774 0.01799 0.04304 -0.00653 0.02356 21 6 C 1S 0.15406 0.27756 0.24142 -0.07822 0.20996 22 1PX 0.10784 -0.12862 -0.00812 0.17035 -0.08509 23 1PY -0.17456 0.04804 -0.11570 -0.22941 -0.11941 24 1PZ -0.03359 0.02523 -0.00837 -0.04837 -0.00199 25 7 H 1S 0.12787 0.19485 -0.03883 0.07557 -0.08692 26 8 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17512 27 9 H 1S -0.13635 -0.03103 -0.07235 0.25041 0.03917 28 10 C 1S 0.26708 0.36173 0.00264 0.05393 -0.19461 29 1PX 0.02459 -0.00780 -0.20653 -0.02025 -0.03711 30 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 31 1PZ -0.01281 0.00916 0.09366 0.02363 -0.12235 32 11 C 1S -0.26771 0.31417 -0.13782 0.06765 0.23355 33 1PX -0.10373 0.08410 0.19905 0.10285 0.03271 34 1PY -0.01929 -0.06455 0.11170 -0.13229 -0.14150 35 1PZ 0.02039 -0.02000 0.01178 -0.01810 -0.11055 36 12 H 1S 0.15437 -0.00732 -0.02919 0.25347 -0.07620 37 13 H 1S 0.07435 0.17063 0.14995 -0.04160 0.18233 38 14 H 1S -0.13197 0.16029 -0.07217 0.05891 0.19157 39 15 S 1S -0.23119 0.01717 0.36665 0.12662 -0.26999 40 1PX 0.10946 -0.07918 -0.05871 0.00423 -0.01589 41 1PY 0.01026 -0.18419 0.05591 -0.02318 -0.07843 42 1PZ 0.17816 -0.00168 -0.13376 -0.03988 -0.01459 43 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 44 1D+1 -0.01156 0.00260 0.00681 0.00199 0.00783 45 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 46 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01476 48 16 O 1S -0.05573 -0.26186 -0.17245 0.02043 0.22709 49 1PX -0.13402 -0.17673 0.12975 0.05777 0.00483 50 1PY 0.18873 0.14534 -0.27954 -0.01298 0.07393 51 1PZ 0.02177 0.01943 0.03768 0.00463 -0.16501 52 17 H 1S 0.11726 0.17865 0.01138 0.06188 -0.18265 53 18 H 1S -0.10376 0.16849 -0.11298 0.09991 0.15518 54 19 O 1S 0.29075 -0.06052 -0.34088 -0.09744 0.30247 55 1PX 0.02055 -0.02327 -0.01835 0.00439 0.00856 56 1PY 0.00573 -0.03949 0.01432 -0.01011 -0.03443 57 1PZ -0.00463 0.00244 -0.09487 -0.03717 0.17969 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.05376 0.01525 -0.08216 0.14438 0.08692 2 1PX 0.27343 0.05004 0.25907 0.05883 -0.13631 3 1PY -0.09298 -0.24803 0.06134 0.10811 -0.02844 4 1PZ -0.05772 -0.02034 0.00874 -0.01675 0.07912 5 2 C 1S -0.01017 -0.07896 0.10515 -0.12611 -0.06164 6 1PX -0.00889 0.17091 -0.15510 -0.14202 0.17785 7 1PY -0.24563 -0.15296 0.00206 -0.21846 -0.17682 8 1PZ -0.03415 -0.01512 0.11389 -0.02158 0.04557 9 3 C 1S -0.06729 -0.03193 -0.10511 0.08039 0.18427 10 1PX -0.19628 -0.14083 0.04785 0.17799 -0.01986 11 1PY -0.12915 0.14324 -0.14403 0.05273 0.08495 12 1PZ -0.01040 0.09718 0.15892 -0.07095 0.18054 13 4 C 1S -0.07657 -0.01900 0.00048 -0.19548 -0.12551 14 1PX -0.18178 -0.12658 0.15688 -0.07472 -0.06222 15 1PY 0.09913 -0.17461 0.06687 0.10950 -0.01085 16 1PZ 0.04978 -0.00044 0.07454 -0.06774 0.22042 17 5 C 1S -0.03038 -0.06286 -0.06207 0.15458 0.05207 18 1PX -0.06105 0.15240 -0.19294 -0.13834 0.11554 19 1PY 0.23951 0.17702 0.07154 -0.09984 -0.23130 20 1PZ 0.03573 -0.01009 0.08631 -0.03142 0.07382 21 6 C 1S -0.03274 0.00303 0.07371 -0.14177 -0.09294 22 1PX 0.24331 0.02479 0.11994 0.30295 -0.07631 23 1PY 0.12545 0.26013 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0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 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 36 37 38 39 40 36 12 H 1S 0.84793 37 13 H 1S 0.00000 0.85441 38 14 H 1S 0.00000 0.00000 0.80515 39 15 S 1S 0.00000 0.00000 0.00000 1.83092 40 1PX 0.00000 0.00000 0.00000 0.00000 1.04359 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 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 41 42 43 44 45 41 1PY 0.76800 42 1PZ 0.00000 0.78725 43 1D 0 0.00000 0.00000 0.08237 44 1D+1 0.00000 0.00000 0.00000 0.10890 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10134 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 0.02243 47 1D-2 0.00000 0.03931 48 16 O 1S 0.00000 0.00000 1.86818 49 1PX 0.00000 0.00000 0.00000 1.47908 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52062 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 1.70435 52 17 H 1S 0.00000 0.85289 53 18 H 1S 0.00000 0.00000 0.80709 54 19 O 1S 0.00000 0.00000 0.00000 1.88527 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77376 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 1.70570 57 1PZ 0.00000 1.32687 Gross orbital populations: 1 1 1 C 1S 1.10438 2 1PX 1.04546 3 1PY 0.99291 4 1PZ 1.01526 5 2 C 1S 1.10518 6 1PX 0.97016 7 1PY 1.06471 8 1PZ 1.00211 9 3 C 1S 1.10259 10 1PX 0.97858 11 1PY 0.98096 12 1PZ 1.03063 13 4 C 1S 1.07825 14 1PX 0.91968 15 1PY 0.93782 16 1PZ 0.96117 17 5 C 1S 1.10918 18 1PX 0.98329 19 1PY 1.07185 20 1PZ 1.03697 21 6 C 1S 1.10459 22 1PX 1.02899 23 1PY 1.00156 24 1PZ 0.98389 25 7 H 1S 0.84476 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82956 30 1PY 0.99120 31 1PZ 1.10127 32 11 C 1S 1.13369 33 1PX 1.11261 34 1PY 1.16915 35 1PZ 1.19152 36 12 H 1S 0.84793 37 13 H 1S 0.85441 38 14 H 1S 0.80515 39 15 S 1S 1.83092 40 1PX 1.04359 41 1PY 0.76800 42 1PZ 0.78725 43 1D 0 0.08237 44 1D+1 0.10890 45 1D-1 0.10134 46 1D+2 0.02243 47 1D-2 0.03931 48 16 O 1S 1.86818 49 1PX 1.47908 50 1PY 1.52062 51 1PZ 1.70435 52 17 H 1S 0.85289 53 18 H 1S 0.80709 54 19 O 1S 1.88527 55 1PX 1.77376 56 1PY 1.70570 57 1PZ 1.32687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158013 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092751 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896927 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201293 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119033 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 0.844764 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852356 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019481 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606978 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847935 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 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805153 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784116 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572228 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852888 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807095 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 6.691597 Mulliken charges: 1 1 C -0.158013 2 C -0.142168 3 C -0.092751 4 C 0.103073 5 C -0.201293 6 C -0.119033 7 H 0.155236 8 H 0.149182 9 H 0.147644 10 C -0.019481 11 C -0.606978 12 H 0.152065 13 H 0.145595 14 H 0.194847 15 S 1.215884 16 O -0.572228 17 H 0.147112 18 H 0.192905 19 O -0.691597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008831 2 C 0.005477 3 C -0.092751 4 C 0.103073 5 C -0.049228 6 C 0.026562 10 C 0.282867 11 C -0.219227 15 S 1.215884 16 O -0.572228 19 O -0.691597 APT charges: 1 1 C -0.241836 2 C -0.124427 3 C -0.109765 4 C 0.192382 5 C -0.242762 6 C -0.133487 7 H 0.131765 8 H 0.188373 9 H 0.170479 10 C 0.083818 11 C -0.813892 12 H 0.178507 13 H 0.180702 14 H 0.200806 15 S 1.564305 16 O -0.781051 17 H 0.113398 18 H 0.217878 19 O -0.775179 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053463 2 C 0.046052 3 C -0.109765 4 C 0.192382 5 C -0.064255 6 C 0.047215 10 C 0.328981 11 C -0.395208 15 S 1.564305 16 O -0.781051 19 O -0.775179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235371001D+02 E-N=-6.145780863138D+02 KE=-3.440770818396D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938735 2 O -1.103579 -1.089002 3 O -1.065812 -0.917316 4 O -1.003197 -0.996264 5 O -0.980780 -0.942758 6 O -0.920396 -0.884437 7 O -0.861071 -0.837724 8 O -0.810157 -0.726946 9 O -0.785169 -0.775381 10 O -0.706047 -0.673639 11 O -0.649436 -0.581850 12 O -0.616402 -0.549610 13 O -0.590191 -0.545388 14 O -0.587718 -0.554727 15 O -0.572346 -0.572009 16 O -0.545467 -0.494897 17 O -0.535346 -0.463342 18 O -0.526527 -0.505353 19 O -0.515158 -0.451701 20 O -0.487796 -0.437057 21 O -0.474578 -0.430444 22 O -0.468024 -0.415083 23 O -0.450906 -0.407457 24 O -0.445708 -0.378490 25 O -0.409661 -0.292053 26 O -0.396659 -0.290021 27 O -0.359014 -0.392935 28 O -0.348011 -0.387058 29 O -0.328907 -0.272179 30 V 0.004053 -0.286048 31 V 0.005501 -0.279955 32 V 0.010261 -0.112220 33 V 0.026745 -0.144369 34 V 0.049448 -0.127088 35 V 0.090081 -0.244026 36 V 0.111623 -0.130466 37 V 0.123307 -0.211515 38 V 0.137213 -0.203393 39 V 0.161653 -0.226205 40 V 0.170560 -0.208456 41 V 0.174441 -0.172412 42 V 0.178261 -0.223525 43 V 0.180069 -0.225850 44 V 0.185533 -0.201706 45 V 0.192955 -0.249391 46 V 0.200424 -0.249353 47 V 0.202210 -0.236708 48 V 0.206749 -0.196382 49 V 0.209258 -0.238107 50 V 0.210838 -0.180775 51 V 0.216917 -0.144850 52 V 0.220325 -0.229986 53 V 0.222541 -0.228576 54 V 0.226302 -0.190802 55 V 0.228710 -0.123000 56 V 0.233950 -0.106311 57 V 0.266725 -0.032246 Total kinetic energy from orbitals=-3.440770818396D+01 Exact polarizability: 119.844 0.605 102.519 -1.171 0.691 50.095 Approx polarizability: 87.923 -0.831 93.836 -2.987 0.626 44.299 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6975 -0.1412 -0.0945 0.7293 0.9149 2.7059 Low frequencies --- 28.0282 97.2994 141.4352 Diagonal vibrational polarizability: 183.5309326 48.6310873 58.5529478 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 -- 28.0274 97.2993 141.4352 Red. masses -- 4.1177 5.3534 2.9743 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7003 9.0371 11.4373 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.14 0.06 0.00 0.14 0.02 0.01 -0.09 2 6 0.04 -0.01 0.03 0.09 -0.03 0.24 0.02 0.01 -0.09 3 6 0.02 0.01 -0.09 0.05 -0.04 0.08 0.03 -0.01 0.02 4 6 0.03 0.01 -0.09 0.01 -0.03 -0.05 0.03 -0.01 0.03 5 6 0.05 -0.01 0.02 -0.04 0.01 -0.22 0.04 -0.02 0.11 6 6 0.07 -0.03 0.13 -0.01 0.02 -0.14 0.04 0.00 0.07 7 1 0.01 -0.11 -0.37 0.00 -0.03 0.04 0.10 0.19 0.50 8 1 0.07 -0.04 0.22 0.09 0.00 0.27 0.00 0.02 -0.19 9 1 0.03 -0.01 0.03 0.14 -0.05 0.42 0.01 0.02 -0.18 10 6 0.00 0.04 -0.19 0.06 -0.05 -0.01 0.08 -0.05 0.22 11 6 0.02 0.06 -0.21 0.01 -0.07 0.06 0.01 0.01 -0.11 12 1 0.06 -0.01 0.02 -0.09 0.02 -0.41 0.05 -0.03 0.20 13 1 0.09 -0.04 0.22 -0.05 0.05 -0.29 0.05 -0.01 0.14 14 1 0.07 0.31 -0.25 0.07 -0.17 0.08 -0.04 0.16 -0.14 15 16 -0.03 0.00 0.08 -0.01 -0.02 0.03 -0.01 -0.02 -0.03 16 8 0.08 0.01 0.02 -0.03 -0.10 -0.19 -0.02 -0.01 -0.06 17 1 -0.09 0.24 -0.26 0.20 -0.10 -0.02 0.17 -0.39 0.34 18 1 0.01 -0.05 -0.43 -0.02 -0.02 0.16 0.03 -0.06 -0.25 19 8 -0.25 -0.06 0.08 -0.14 0.29 0.03 -0.18 0.11 -0.03 4 5 6 A A A Frequencies -- 225.5540 254.8544 294.4472 Red. masses -- 3.1008 3.3825 7.3297 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3685 3.3205 19.5475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.15 -0.06 -0.01 -0.01 -0.02 -0.07 0.02 2 6 0.03 -0.01 0.16 -0.06 0.01 0.01 -0.12 0.07 -0.01 3 6 0.04 -0.01 0.18 -0.06 0.02 0.00 -0.06 0.19 0.02 4 6 0.03 -0.01 0.18 -0.05 0.02 -0.02 0.08 0.19 0.01 5 6 0.04 -0.02 0.16 -0.03 0.01 0.00 0.16 0.08 -0.05 6 6 -0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 -0.06 0.00 7 1 -0.11 -0.15 -0.27 0.04 -0.05 -0.02 0.09 0.23 0.21 8 1 -0.06 0.02 -0.38 -0.07 -0.01 -0.03 -0.07 -0.19 0.06 9 1 0.04 -0.03 0.28 -0.07 0.01 0.02 -0.24 0.06 -0.05 10 6 -0.01 0.03 -0.08 0.00 -0.06 -0.01 0.03 0.07 0.02 11 6 0.00 0.03 -0.04 -0.02 0.12 -0.16 0.04 0.08 0.08 12 1 0.07 -0.03 0.28 -0.02 0.01 0.00 0.27 0.09 -0.12 13 1 -0.05 0.03 -0.38 -0.04 -0.02 0.00 0.19 -0.16 0.01 14 1 -0.11 0.22 -0.09 0.03 0.61 -0.26 0.04 -0.01 0.10 15 16 0.00 0.01 -0.02 0.04 -0.07 0.08 0.03 0.03 0.07 16 8 -0.01 -0.01 -0.05 -0.03 -0.11 -0.03 -0.23 -0.18 -0.32 17 1 0.05 0.27 -0.20 0.03 -0.06 -0.02 0.29 -0.16 0.05 18 1 0.07 -0.05 -0.22 -0.05 -0.09 -0.61 -0.06 0.11 0.17 19 8 -0.06 -0.05 -0.02 0.22 0.13 0.06 -0.03 -0.28 0.09 7 8 9 A A A Frequencies -- 339.0012 393.0372 410.0761 Red. masses -- 5.8894 9.0082 2.4848 Frc consts -- 0.3988 0.8199 0.2462 IR Inten -- 20.3663 26.3149 12.1405 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.01 0.20 0.05 -0.11 0.03 0.00 0.03 2 6 0.11 -0.02 -0.02 0.20 0.03 0.02 0.00 0.01 -0.15 3 6 0.01 -0.21 -0.03 0.12 -0.04 0.00 0.05 -0.03 0.20 4 6 -0.03 -0.22 -0.02 0.09 -0.05 -0.13 0.03 -0.03 0.18 5 6 -0.15 -0.05 0.01 0.13 -0.05 0.00 -0.02 0.00 -0.16 6 6 -0.09 0.14 0.02 0.19 0.04 0.02 0.02 0.00 0.06 7 1 -0.20 -0.02 0.18 -0.16 0.14 0.03 -0.12 -0.14 -0.17 8 1 0.08 0.26 0.02 0.18 0.07 -0.24 0.03 0.01 0.05 9 1 0.28 -0.01 -0.05 0.25 0.03 0.11 -0.06 0.05 -0.54 10 6 -0.07 -0.13 0.01 -0.09 0.17 0.05 -0.01 0.02 0.00 11 6 0.10 0.00 -0.05 -0.02 -0.20 -0.10 0.00 0.00 0.00 12 1 -0.32 -0.06 0.03 0.10 -0.06 0.08 -0.09 0.04 -0.55 13 1 -0.16 0.24 0.04 0.17 0.08 0.13 0.02 0.00 0.12 14 1 0.18 0.19 -0.08 0.12 -0.14 -0.10 -0.11 0.19 -0.05 15 16 0.07 0.19 0.06 -0.31 -0.01 0.07 -0.01 0.00 -0.01 16 8 -0.10 0.02 -0.16 -0.25 0.01 0.01 -0.02 0.00 0.00 17 1 -0.04 -0.27 0.07 -0.09 0.24 0.01 0.05 0.26 -0.12 18 1 0.26 -0.04 -0.18 -0.07 -0.24 -0.19 0.06 -0.08 -0.18 19 8 0.02 -0.16 0.08 0.22 0.02 0.04 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0808 454.8299 568.7194 Red. masses -- 6.2498 2.7002 6.2562 Frc consts -- 0.7035 0.3291 1.1922 IR Inten -- 21.6882 1.4232 1.5909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 0.05 0.02 0.19 0.25 0.03 -0.08 2 6 -0.07 0.07 0.06 -0.01 0.04 -0.09 0.04 0.29 0.06 3 6 -0.11 -0.05 0.06 -0.04 0.00 -0.12 -0.14 -0.01 -0.03 4 6 0.14 -0.02 -0.12 0.06 -0.02 0.12 -0.18 0.00 0.05 5 6 0.08 0.10 -0.03 0.06 -0.01 0.08 0.03 -0.31 -0.07 6 6 0.11 0.14 0.08 0.02 0.05 -0.19 0.22 -0.02 0.00 7 1 -0.16 -0.22 -0.25 0.02 0.08 0.07 -0.02 -0.15 -0.03 8 1 -0.15 0.09 -0.24 0.10 -0.04 0.56 0.14 -0.14 -0.13 9 1 0.05 0.07 0.13 0.00 0.06 -0.23 0.06 0.26 0.17 10 6 -0.21 -0.03 0.02 -0.06 0.01 0.01 -0.08 -0.16 -0.02 11 6 0.16 -0.11 -0.05 0.03 -0.03 0.00 -0.10 0.21 0.10 12 1 -0.02 0.09 -0.02 0.04 -0.02 0.19 0.05 -0.28 -0.11 13 1 0.17 0.06 0.25 -0.04 0.08 -0.57 0.09 0.17 0.13 14 1 0.19 -0.27 -0.01 -0.06 0.13 -0.04 -0.16 0.22 0.09 15 16 0.16 -0.06 -0.04 0.00 -0.02 -0.01 0.01 0.01 -0.03 16 8 -0.22 -0.13 0.17 -0.07 -0.01 0.05 -0.01 -0.06 0.06 17 1 -0.28 0.24 -0.08 -0.14 -0.09 0.07 -0.14 -0.18 0.01 18 1 0.08 -0.04 0.09 0.07 -0.10 -0.16 -0.06 0.21 0.12 19 8 -0.09 0.07 -0.04 -0.01 0.01 -0.02 -0.03 0.00 -0.03 13 14 15 A A A Frequencies -- 613.8531 639.2021 663.1229 Red. masses -- 6.2058 3.4259 5.8121 Frc consts -- 1.3778 0.8247 1.5058 IR Inten -- 36.0182 26.3983 68.1361 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.10 -0.02 -0.01 0.00 0.08 -0.05 -0.02 -0.05 2 6 0.18 -0.07 -0.07 -0.06 0.05 -0.07 0.02 -0.07 0.05 3 6 0.17 0.06 -0.02 0.00 -0.02 0.22 0.01 0.04 -0.19 4 6 -0.14 0.03 -0.09 -0.03 0.03 -0.19 0.08 0.00 0.19 5 6 -0.15 -0.04 0.05 0.03 -0.01 0.08 0.02 0.10 -0.06 6 6 -0.20 -0.12 -0.01 0.02 0.01 -0.08 -0.02 0.00 0.06 7 1 0.13 0.07 -0.18 0.00 -0.32 -0.19 0.46 -0.01 -0.02 8 1 0.30 0.09 0.10 -0.02 -0.06 0.20 -0.04 0.04 -0.13 9 1 0.07 -0.08 -0.04 -0.10 0.07 -0.39 0.05 -0.09 0.32 10 6 0.03 0.24 0.07 0.06 -0.12 0.04 0.08 -0.08 -0.03 11 6 -0.08 0.08 0.01 -0.03 0.00 -0.10 0.01 -0.03 0.02 12 1 -0.02 -0.05 0.24 0.09 -0.04 0.36 -0.01 0.12 -0.34 13 1 -0.28 0.02 0.01 0.00 0.01 -0.22 0.05 -0.09 0.12 14 1 -0.05 0.06 0.02 0.11 -0.34 0.00 -0.12 0.21 -0.04 15 16 0.13 0.02 -0.02 -0.05 0.10 -0.01 -0.09 0.18 -0.05 16 8 -0.21 -0.17 0.10 0.07 -0.14 0.04 0.03 -0.32 0.17 17 1 0.03 0.48 -0.05 0.19 0.14 -0.10 0.03 -0.23 0.06 18 1 -0.12 0.12 0.07 -0.05 0.15 0.23 0.17 -0.11 -0.20 19 8 -0.05 0.02 -0.02 0.02 0.01 0.00 0.00 0.01 -0.05 16 17 18 A A A Frequencies -- 747.0173 792.7549 828.0734 Red. masses -- 4.9326 1.2669 4.6034 Frc consts -- 1.6218 0.4691 1.8598 IR Inten -- 22.7601 47.7777 13.0746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 2 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 3 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 4 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 5 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 6 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 7 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 8 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 9 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 10 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 11 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 12 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 13 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 14 1 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 15 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 16 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 17 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 18 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 19 20 21 A A A Frequencies -- 854.8650 873.4667 897.5146 Red. masses -- 1.9678 2.7183 1.4063 Frc consts -- 0.8473 1.2219 0.6674 IR Inten -- 41.3248 16.6374 10.1619 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 -0.03 2 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 -0.02 0.01 -0.09 3 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 -0.01 0.01 -0.05 5 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 0.02 0.01 0.09 6 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 0.02 -0.01 0.06 7 1 0.05 0.04 0.01 0.16 0.12 0.01 -0.11 -0.19 -0.12 8 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 0.03 -0.02 0.18 9 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 0.09 -0.05 0.53 10 6 0.02 0.02 -0.01 0.06 0.11 0.00 0.01 -0.03 0.06 11 6 0.10 -0.10 0.15 0.22 0.03 -0.11 -0.02 -0.02 0.05 12 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 -0.06 0.06 -0.51 13 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 -0.05 0.02 -0.43 14 1 0.38 0.47 0.02 0.22 -0.38 -0.02 0.12 0.18 0.01 15 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 16 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 -0.02 17 1 0.04 0.00 0.00 0.12 0.08 -0.01 0.04 0.19 -0.05 18 1 0.02 -0.33 -0.40 0.43 0.16 0.22 -0.12 -0.10 -0.11 19 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 -0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 943.8705 971.1852 984.4311 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2869 8.7474 0.4750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.00 0.00 0.00 -0.02 0.01 -0.15 2 6 0.02 -0.02 0.05 0.00 0.00 -0.10 0.01 0.00 0.11 3 6 0.02 -0.01 0.08 0.02 -0.01 0.12 -0.01 0.00 -0.06 4 6 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 0.02 -0.01 0.10 -0.01 0.01 -0.09 -0.01 0.01 -0.07 6 6 0.00 0.01 -0.04 0.02 0.00 0.10 0.02 -0.01 0.13 7 1 0.12 0.29 0.22 0.10 0.33 0.25 -0.03 -0.12 -0.09 8 1 0.09 -0.03 0.50 0.02 0.02 0.01 0.09 -0.06 0.58 9 1 -0.03 0.01 -0.29 0.08 -0.05 0.43 -0.08 0.05 -0.43 10 6 -0.04 0.03 -0.11 -0.05 0.04 -0.13 0.02 -0.01 0.05 11 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.08 0.04 -0.47 0.06 -0.04 0.41 0.04 -0.02 0.25 13 1 0.04 -0.01 0.19 -0.08 0.05 -0.47 -0.09 0.04 -0.52 14 1 0.17 0.10 0.02 -0.04 -0.01 0.00 -0.06 -0.02 -0.01 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.03 0.01 -0.02 0.03 0.00 0.01 -0.01 17 1 -0.05 -0.35 0.08 -0.01 -0.38 0.08 -0.01 0.14 -0.03 18 1 -0.15 -0.04 -0.05 0.01 0.01 0.00 0.06 0.00 0.00 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1058.0378 1070.2497 1092.8941 Red. masses -- 2.3514 5.2999 1.7020 Frc consts -- 1.5509 3.5768 1.1977 IR Inten -- 96.2896 123.8251 39.5332 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 -0.05 0.00 2 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 0.05 -0.02 -0.01 3 6 0.05 -0.05 -0.03 -0.12 0.16 0.03 -0.03 0.05 0.00 4 6 0.06 0.07 0.09 -0.11 -0.17 0.03 -0.02 -0.04 0.07 5 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 0.04 0.00 -0.03 6 6 0.02 -0.07 0.00 -0.05 0.18 0.02 -0.01 0.05 0.01 7 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 8 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.00 9 1 0.15 0.01 0.01 -0.40 -0.05 0.06 -0.13 -0.04 0.03 10 6 0.02 0.00 0.00 0.06 -0.08 -0.02 -0.01 -0.01 0.01 11 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 -0.01 0.01 -0.03 12 1 0.13 -0.04 0.10 -0.38 0.00 0.10 -0.16 -0.03 0.10 13 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 0.05 -0.03 0.00 14 1 0.66 -0.13 0.05 0.14 -0.10 0.02 0.71 -0.06 0.04 15 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.01 0.00 17 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 18 1 -0.58 0.05 0.08 0.17 0.09 0.13 -0.59 -0.01 0.02 19 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 28 29 30 A A A Frequencies -- 1114.6166 1151.5145 1155.3868 Red. masses -- 5.7571 1.2212 1.3543 Frc consts -- 4.2141 0.9541 1.0652 IR Inten -- 37.0751 4.8385 4.0752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.02 -0.01 0.00 0.00 -0.08 0.05 0.02 2 6 -0.01 0.00 -0.01 0.01 0.05 0.00 0.04 0.05 0.00 3 6 0.10 0.10 0.04 -0.01 -0.06 0.03 -0.03 0.00 -0.01 4 6 -0.05 0.09 0.00 0.01 -0.04 -0.01 -0.02 0.00 0.01 5 6 -0.02 -0.11 -0.01 0.00 0.04 0.00 0.05 -0.05 -0.01 6 6 -0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 0.01 7 1 0.61 -0.10 -0.18 0.58 0.00 -0.17 -0.16 0.01 0.04 8 1 -0.07 0.07 0.02 -0.08 -0.15 0.00 0.16 0.52 0.02 9 1 0.07 0.01 0.03 0.28 0.07 -0.01 0.39 0.09 -0.06 10 6 0.33 -0.26 -0.15 0.00 0.04 0.03 -0.02 0.02 0.00 11 6 0.09 -0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 -0.01 12 1 0.24 -0.07 -0.05 -0.03 0.03 0.02 0.48 -0.02 -0.08 13 1 -0.08 0.05 0.02 0.18 -0.30 -0.06 0.17 -0.40 -0.06 14 1 -0.05 -0.05 -0.01 0.04 0.06 0.00 0.09 0.01 0.00 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 0.18 0.09 0.01 0.00 -0.05 0.01 -0.01 0.01 17 1 -0.26 -0.10 0.00 -0.59 0.07 0.14 0.19 -0.01 -0.04 18 1 0.03 -0.10 -0.12 0.01 0.05 0.07 0.02 0.00 0.01 19 8 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5006 1204.4534 1234.9955 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0890 0.9897 1.0351 IR Inten -- 22.2275 39.4324 44.1254 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 2 6 -0.01 -0.07 -0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 3 6 -0.02 0.06 0.03 0.02 0.01 0.00 0.01 -0.03 0.00 4 6 0.00 0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 5 6 0.02 -0.06 -0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 7 1 0.29 -0.07 -0.13 -0.03 0.01 0.02 0.01 0.05 0.07 8 1 0.24 0.48 0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 9 1 -0.26 -0.09 0.05 -0.05 -0.01 0.01 -0.27 -0.01 0.04 10 6 -0.07 -0.01 0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 11 6 0.03 -0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 12 1 0.27 -0.03 -0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 13 1 -0.26 0.38 0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 14 1 -0.02 -0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 15 16 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.42 0.00 0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 18 1 0.10 -0.04 -0.06 0.45 0.22 0.46 -0.27 0.16 0.39 19 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.7041 1245.3295 1275.7721 Red. masses -- 1.1664 1.2193 1.4382 Frc consts -- 1.0613 1.1141 1.3791 IR Inten -- 19.0990 4.0881 45.9000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.05 0.01 0.01 2 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.08 0.03 -0.01 3 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 0.07 0.04 0.00 4 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.06 -0.01 0.01 5 6 0.05 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.03 0.00 6 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.04 0.01 7 1 0.27 0.31 0.33 0.00 0.30 0.42 -0.41 0.01 0.14 8 1 -0.04 -0.08 0.00 0.03 0.07 0.00 -0.22 -0.35 0.00 9 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 -0.20 0.01 0.04 10 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 -0.01 0.00 11 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.10 -0.02 -0.02 12 1 0.14 0.01 -0.02 -0.02 0.00 0.00 0.31 0.00 -0.05 13 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 0.02 -0.06 -0.01 14 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 -0.24 0.11 -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 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 17 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 -0.48 0.03 0.10 18 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 -0.35 0.03 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1399 1304.3040 1347.7610 Red. masses -- 2.0714 1.3131 4.2126 Frc consts -- 2.0063 1.3162 4.5084 IR Inten -- 32.6998 16.5611 1.8418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.16 0.07 0.03 2 6 0.03 -0.05 -0.01 0.03 -0.01 0.00 0.10 0.15 0.00 3 6 0.05 0.16 0.01 0.04 -0.01 -0.01 0.21 0.05 -0.03 4 6 -0.06 0.13 0.02 -0.04 -0.01 0.00 0.24 -0.05 -0.05 5 6 -0.01 -0.06 0.00 -0.06 0.00 0.01 0.14 -0.11 -0.03 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 0.01 7 1 0.09 -0.04 -0.02 0.52 -0.05 -0.20 0.14 -0.07 -0.09 8 1 -0.08 -0.15 0.00 -0.09 -0.18 0.00 -0.24 -0.11 0.03 9 1 0.65 0.02 -0.11 -0.33 -0.04 0.05 -0.45 0.10 0.08 10 6 -0.14 -0.07 0.03 -0.11 -0.02 0.03 -0.13 -0.06 0.02 11 6 0.09 -0.07 -0.02 0.06 -0.01 -0.01 -0.17 0.07 0.03 12 1 -0.60 -0.10 0.09 0.34 0.03 -0.05 -0.42 -0.15 0.05 13 1 0.06 -0.10 -0.02 0.17 -0.21 -0.05 -0.32 0.16 0.07 14 1 0.00 0.10 -0.04 -0.12 0.02 -0.02 0.07 0.00 0.04 15 16 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 0.00 17 1 0.06 0.01 -0.03 0.50 -0.07 -0.09 0.14 -0.09 -0.01 18 1 0.09 0.01 0.09 -0.18 0.00 0.04 0.13 0.03 -0.03 19 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.9099 1535.4721 1645.0488 Red. masses -- 4.6878 4.9086 10.4022 Frc consts -- 6.0327 6.8185 16.5857 IR Inten -- 18.4580 35.5790 0.9564 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.17 -0.01 -0.04 0.22 0.03 0.26 0.41 -0.01 2 6 0.06 -0.18 -0.03 0.20 -0.04 -0.04 -0.34 -0.19 0.04 3 6 -0.26 0.05 0.05 -0.17 -0.19 0.01 0.11 0.32 0.01 4 6 0.24 0.11 -0.03 -0.23 0.16 0.05 -0.17 -0.44 -0.01 5 6 0.00 -0.18 -0.02 0.20 0.08 -0.03 0.26 0.13 -0.03 6 6 -0.20 0.12 0.04 0.00 -0.23 -0.02 -0.08 -0.20 -0.01 7 1 -0.07 0.02 0.05 0.11 0.05 0.02 -0.12 -0.04 -0.03 8 1 -0.17 -0.52 -0.02 -0.18 -0.15 0.02 -0.03 -0.14 -0.01 9 1 -0.09 -0.15 0.00 -0.48 -0.09 0.07 0.18 -0.07 -0.03 10 6 0.07 0.01 -0.01 0.04 0.05 0.00 -0.02 -0.04 0.00 11 6 -0.08 0.00 0.01 0.07 -0.05 -0.02 0.00 0.03 0.00 12 1 0.05 -0.14 -0.02 -0.49 0.01 0.08 -0.02 0.04 0.01 13 1 0.22 -0.47 -0.08 -0.21 0.14 0.05 -0.07 -0.06 0.01 14 1 0.03 0.04 0.00 0.07 -0.03 0.01 -0.07 -0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 0.04 -0.01 0.08 0.06 -0.04 -0.08 -0.05 0.06 18 1 0.12 0.00 0.00 0.09 -0.02 -0.03 -0.20 0.01 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6065 2647.8645 2663.4576 Red. masses -- 10.6800 1.0840 1.0861 Frc consts -- 17.0815 4.4779 4.5395 IR Inten -- 16.6828 51.2355 102.3079 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.14 0.02 -0.01 -0.09 0.45 -0.33 0.00 0.00 0.00 8 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.03 0.00 0.02 -0.01 0.08 0.00 0.00 0.00 11 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 12 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 0.16 0.71 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.10 0.01 -0.02 -0.17 -0.34 -0.73 0.00 0.00 0.01 18 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.5628 2732.0761 2747.7531 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5853 102.8498 26.3430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 8 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 9 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 14 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 18 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -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 -- 2752.4856 2757.7702 2767.2996 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0363 205.8633 130.6703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 2 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 7 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 8 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 9 1 -0.05 0.62 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 13 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 14 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 18 1 0.00 -0.04 0.02 0.00 0.05 -0.02 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 ------------------- - 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 -- 839.818872449.068642931.61812 X 0.99998 0.00115 -0.00653 Y -0.00098 0.99966 0.02608 Z 0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14896 0.73691 0.61561 Zero-point vibrational energy 355785.5 (Joules/Mol) 85.03477 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.33 139.99 203.49 324.52 366.68 (Kelvin) 423.64 487.75 565.49 590.01 628.86 654.40 818.26 883.20 919.67 954.08 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.28 1539.85 1572.43 1603.68 1656.77 1662.34 1672.58 1732.94 1776.88 1787.97 1791.75 1835.55 1844.71 1876.60 1939.13 2126.38 2209.20 2366.86 2370.54 3809.68 3832.12 3901.33 3930.84 3953.40 3960.21 3967.81 3981.52 Zero-point correction= 0.135512 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021704 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.882 Vibration 1 0.593 1.984 5.964 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136620D-45 -45.864485 -105.606881 Total V=0 0.292656D+17 16.466358 37.915189 Vib (Bot) 0.181554D-59 -59.740993 -137.558720 Vib (Bot) 1 0.738801D+01 0.868528 1.999859 Vib (Bot) 2 0.211033D+01 0.324350 0.746844 Vib (Bot) 3 0.143710D+01 0.157487 0.362628 Vib (Bot) 4 0.874905D+00 -0.058039 -0.133640 Vib (Bot) 5 0.764041D+00 -0.116883 -0.269134 Vib (Bot) 6 0.647882D+00 -0.188504 -0.434047 Vib (Bot) 7 0.548087D+00 -0.261150 -0.601321 Vib (Bot) 8 0.455784D+00 -0.341241 -0.785737 Vib (Bot) 9 0.431413D+00 -0.365107 -0.840690 Vib (Bot) 10 0.396430D+00 -0.401833 -0.925255 Vib (Bot) 11 0.375554D+00 -0.425327 -0.979352 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305785 Vib (Bot) 13 0.239778D+00 -0.620190 -1.428041 Vib (V=0) 0.388911D+03 2.589850 5.963350 Vib (V=0) 1 0.790491D+01 0.897897 2.067485 Vib (V=0) 2 0.266875D+01 0.426308 0.981611 Vib (V=0) 3 0.202160D+01 0.305695 0.703888 Vib (V=0) 4 0.150770D+01 0.178315 0.410585 Vib (V=0) 5 0.141310D+01 0.150174 0.345789 Vib (V=0) 6 0.131838D+01 0.120042 0.276406 Vib (V=0) 7 0.124189D+01 0.094083 0.216634 Vib (V=0) 8 0.117656D+01 0.070616 0.162598 Vib (V=0) 9 0.116039D+01 0.064605 0.148758 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051281 0.118079 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105452D+01 0.023055 0.053087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943993 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016658 0.000054571 -0.000022430 2 6 0.000058719 0.000011023 -0.000008588 3 6 -0.000035230 -0.000047488 0.000016555 4 6 -0.000024785 0.000034332 -0.000013807 5 6 0.000068774 -0.000014505 -0.000008710 6 6 -0.000033439 -0.000043006 0.000031668 7 1 -0.000000063 -0.000016165 0.000001891 8 1 0.000004052 -0.000006478 0.000005761 9 1 -0.000006463 -0.000001628 0.000004217 10 6 0.000006313 0.000040545 -0.000007918 11 6 0.000017645 -0.000014682 0.000026115 12 1 -0.000011786 -0.000002658 -0.000004212 13 1 0.000006299 0.000002761 -0.000005984 14 1 0.000004910 0.000006427 -0.000007175 15 16 0.000002224 0.000051040 -0.000028687 16 8 -0.000033703 -0.000055682 -0.000020175 17 1 -0.000000505 -0.000014282 0.000008606 18 1 -0.000010190 0.000005299 -0.000005019 19 8 0.000003885 0.000010577 0.000037891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068774 RMS 0.000025115 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058334 RMS 0.000012043 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10921 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20705 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48194 0.49692 0.52487 0.53149 0.53979 Eigenvalues --- 0.68857 Angle between quadratic step and forces= 71.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072434 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63349 -0.00002 0.00000 -0.00017 -0.00017 2.63332 R2 2.64544 0.00004 0.00000 0.00021 0.00021 2.64565 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65748 0.00004 0.00000 0.00021 0.00021 2.65769 R5 2.05952 0.00000 0.00000 -0.00002 -0.00002 2.05949 R6 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R7 2.84448 0.00001 0.00000 0.00003 0.00003 2.84451 R8 2.66228 0.00004 0.00000 0.00020 0.00020 2.66248 R9 2.81655 0.00001 0.00000 -0.00003 -0.00003 2.81652 R10 2.63308 -0.00002 0.00000 -0.00018 -0.00018 2.63290 R11 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R12 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R13 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R14 2.69685 0.00000 0.00000 0.00005 0.00005 2.69690 R15 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R16 2.09683 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R17 3.44471 0.00002 0.00000 0.00019 0.00019 3.44490 R18 2.09414 0.00000 0.00000 -0.00005 -0.00005 2.09409 R19 3.18892 -0.00006 0.00000 -0.00044 -0.00044 3.18848 R20 2.76663 -0.00004 0.00000 -0.00009 -0.00009 2.76654 A1 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A2 2.09716 0.00001 0.00000 0.00015 0.00015 2.09731 A3 2.09659 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A4 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A5 2.08569 0.00001 0.00000 0.00015 0.00015 2.08584 A6 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A7 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A8 2.03666 -0.00001 0.00000 -0.00016 -0.00016 2.03651 A9 2.15994 0.00000 0.00000 0.00012 0.00012 2.16006 A10 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A11 2.14557 -0.00001 0.00000 -0.00009 -0.00009 2.14548 A12 2.05700 0.00001 0.00000 0.00008 0.00008 2.05707 A13 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A14 2.08791 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A15 2.08658 0.00001 0.00000 0.00019 0.00019 2.08676 A16 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A17 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A18 2.09554 0.00001 0.00000 0.00015 0.00015 2.09569 A19 1.95186 0.00000 0.00000 -0.00003 -0.00003 1.95183 A20 2.00142 0.00000 0.00000 0.00016 0.00016 2.00157 A21 1.92889 -0.00001 0.00000 -0.00014 -0.00014 1.92875 A22 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A23 1.90875 0.00001 0.00000 0.00022 0.00022 1.90897 A24 1.88251 0.00000 0.00000 -0.00018 -0.00018 1.88234 A25 1.91357 -0.00001 0.00000 -0.00009 -0.00008 1.91348 A26 1.98437 0.00000 0.00000 -0.00012 -0.00012 1.98425 A27 1.93626 0.00001 0.00000 0.00019 0.00019 1.93645 A28 1.87501 0.00000 0.00000 0.00003 0.00003 1.87503 A29 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 A30 1.89573 -0.00001 0.00000 -0.00014 -0.00014 1.89559 A31 1.69644 0.00000 0.00000 0.00015 0.00015 1.69659 A32 1.87778 -0.00001 0.00000 -0.00011 -0.00011 1.87767 A33 1.91620 0.00000 0.00000 0.00019 0.00019 1.91639 A34 2.05557 0.00001 0.00000 0.00046 0.00046 2.05603 D1 0.00329 0.00000 0.00000 0.00011 0.00011 0.00340 D2 -3.13610 0.00000 0.00000 0.00014 0.00014 -3.13596 D3 -3.14098 0.00000 0.00000 0.00012 0.00012 -3.14086 D4 0.00282 0.00000 0.00000 0.00015 0.00015 0.00297 D5 -0.00156 0.00000 0.00000 -0.00029 -0.00029 -0.00185 D6 3.13793 0.00000 0.00000 -0.00031 -0.00031 3.13762 D7 -3.14048 0.00000 0.00000 -0.00031 -0.00031 -3.14078 D8 -0.00098 0.00000 0.00000 -0.00032 -0.00032 -0.00131 D9 -0.00366 0.00000 0.00000 0.00036 0.00036 -0.00330 D10 -3.11755 0.00000 0.00000 0.00042 0.00042 -3.11714 D11 3.13572 0.00000 0.00000 0.00034 0.00034 3.13606 D12 0.02183 0.00000 0.00000 0.00039 0.00039 0.02222 D13 0.00229 -0.00001 0.00000 -0.00065 -0.00065 0.00164 D14 3.12335 -0.00001 0.00000 -0.00095 -0.00095 3.12240 D15 3.11411 -0.00001 0.00000 -0.00071 -0.00071 3.11340 D16 -0.04801 -0.00001 0.00000 -0.00102 -0.00102 -0.04902 D17 -0.91518 0.00000 0.00000 -0.00039 -0.00039 -0.91556 D18 -2.93534 0.00000 0.00000 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WEINBERG Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 23:21:13 2018.