Gaussian 09 GINC-KIMIK2077 CBGUSER 000066546 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 406.32839999999976 0 1 AuxInfo=1/0/N:28,21,17,20,27,25,24,16,18,23,26,19,13,12,22,15,14,11,9,10,4,7,8,3,5,6,2,1/E:(22,23)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,23.1,25.1,26.1/rA:43SSOOO1O1O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;;;s12;s1s13;s2s12;s12;s13;s14;s9s16s18;s15;s17s20;s10;s22;s23;s22;s11s24;s25s26;s23;s16;s17;s18;s20;s21;s3;s24;s4;s25;s27;s28;s28;s28;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3003.inp" -scrdir="/scratch/" chk=000066546.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 2 3 4 9 9 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 27 28 28 28 3 5 6 14 4 7 8 15 34 36 10 19 22 26 42 43 13 15 16 14 17 18 20 19 29 21 30 19 31 21 32 33 23 25 24 28 26 35 27 37 27 38 39 40 41 1.6319 1.4522 1.4513 1.7575 1.632 1.4521 1.4512 1.7575 0.9861 0.986 1.2534 1.3986 1.4055 1.4104 1.0112 1.0113 1.4153 1.4043 1.4044 1.4045 1.4044 1.3952 1.3953 1.3952 1.0833 1.3952 1.0828 1.3918 1.0864 1.3917 1.0855 1.0863 1.3923 1.3924 1.3949 1.4937 1.395 1.0877 1.3948 1.0868 1.395 1.087 1.095 1.0951 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 9 26 26 42 13 13 15 12 12 14 1 1 13 2 2 12 12 12 19 13 13 21 14 14 19 9 9 16 15 15 21 17 17 20 10 10 23 22 22 24 23 23 26 22 22 27 11 11 24 25 25 26 23 23 23 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 5 6 14 6 14 14 7 8 15 8 15 15 34 36 19 22 42 43 43 15 16 16 14 17 17 13 18 18 12 20 20 19 29 29 21 30 30 19 31 31 16 18 18 21 32 32 20 33 33 23 25 25 24 28 28 26 35 35 27 37 37 24 27 27 26 38 38 39 40 41 40 41 41 107.2781 108.4034 104.8405 121.1284 107.5613 106.514 107.278 108.405 104.8328 121.1294 107.5649 106.514 115.438 115.4397 109.9734 109.9906 120.0446 120.033 119.9224 119.2794 119.2742 121.4464 119.2727 119.2742 121.4531 122.7976 116.5226 120.6797 122.8625 116.4643 120.6732 120.6908 123.2439 115.9951 120.6854 123.8773 115.3676 120.0501 121.8275 118.122 120.0076 119.96 120.0325 120.0523 122.4032 117.5435 120.0355 119.9768 119.9835 120.5954 119.0351 120.3695 119.8178 121.1304 119.0517 120.0004 120.2393 119.7602 119.8126 120.7149 119.4725 120.0233 119.9876 119.9891 120.0107 119.2958 120.6935 110.3395 110.7428 111.8035 109.2093 107.6651 106.9562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 5 6 14 3 3 5 5 6 6 7 8 15 4 4 7 7 8 8 19 10 10 9 9 42 42 43 43 15 15 16 16 13 13 16 16 13 13 15 15 12 12 17 17 12 12 14 14 1 1 13 13 2 2 12 12 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 10 10 25 25 10 10 23 23 22 22 28 28 22 22 22 24 24 24 23 23 35 35 22 22 37 37 11 11 24 24 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 3 3 3 14 14 14 14 14 14 4 4 4 15 15 15 15 15 15 10 19 19 22 22 26 26 26 26 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 24 24 24 24 28 28 28 28 28 28 26 26 26 26 27 27 27 27 27 27 27 27 34 34 34 13 18 13 18 13 18 36 36 36 12 20 12 20 12 20 22 16 18 23 25 24 27 24 27 14 17 14 17 2 20 2 20 19 29 19 29 1 18 1 18 21 30 21 30 19 31 19 31 21 32 21 32 9 18 9 18 20 33 20 33 9 16 9 16 17 33 17 33 24 28 24 28 27 37 27 37 26 35 26 35 39 40 41 39 40 41 11 27 11 27 26 38 26 38 25 38 25 38 -52.5118 175.1069 61.6494 70.0053 -110.0009 -176.0324 3.9614 -44.7793 135.2144 -52.524 175.0923 61.6378 70.0239 -110.0063 -176.016 3.9539 -44.7592 135.2107 179.9917 89.9963 -89.9876 90.0702 -90.0023 -0.0555 179.9598 -179.9599 0.0554 -179.9986 -0.018 0.0147 179.9954 -179.9929 0.0384 -0.0066 -179.9752 -0.0172 176.8119 179.9964 -3.1744 179.9867 -0.0068 0.0065 -179.987 -0.0126 176.807 179.9676 -3.2128 -179.9929 0.2638 0.001 -179.7423 -179.9988 0.3767 -0.0282 -179.6527 -179.9723 0.0115 2.9779 -177.0383 0.0232 179.2764 -177.0547 2.1985 179.9806 -0.0033 -0.2667 179.7494 -0.0029 -179.256 179.6396 0.3865 179.9217 0.0146 -0.0049 -179.912 -179.9188 0.0039 0.0089 179.9316 0.0111 179.9337 179.9201 -0.1573 -69.2581 51.7802 170.9493 110.8341 -128.1276 -8.9584 179.9939 -0.0214 0.071 -179.9443 -0.0191 179.9908 -179.9428 0.0671 -179.9899 0.0 0.0254 -179.9847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 229 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108511 LenC2= 16579 LenP2D= 49932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 2.06D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00187 0.00545 0.00929 0.00947 0.01456 0.01554 0.01575 0.01642 0.01679 0.01723 0.01837 0.01985 0.02002 0.02007 0.02024 0.02051 0.02096 0.02109 0.02128 0.02146 0.02154 0.02156 0.02162 0.02165 0.02168 0.02176 0.02180 0.02194 0.02200 0.02228 0.02353 0.02594 0.06484 0.07102 0.07321 0.10054 0.10254 0.11113 0.13171 0.13579 0.14701 0.15788 0.15952 0.15998 0.15998 0.16000 0.16004 0.16011 0.16019 0.16029 0.16034 0.16041 0.16057 0.16203 0.16219 0.16314 0.16610 0.16990 0.19861 0.21281 0.22189 0.22400 0.23205 0.23579 0.23635 0.24039 0.24109 0.24720 0.24906 0.24996 0.25011 0.25174 0.25973 0.26588 0.26962 0.27772 0.28300 0.29791 0.30585 0.33110 0.33455 0.34153 0.34215 0.34308 0.35080 0.35160 0.35225 0.35239 0.35255 0.35331 0.35700 0.35844 0.39709 0.41629 0.42235 0.42320 0.42567 0.43315 0.43954 0.44265 0.44441 0.45509 0.45693 0.45754 0.45774 0.45862 0.46005 0.46465 0.46502 0.46664 0.47048 0.47243 0.48168 0.50213 0.50241 0.51575 0.54548 0.60592 0.82152 0.87961 0.94890 0.95228 RFO step: Lambda=-2.78858878D-08. 1 2 0.00095720 0.00000044 0.00000034 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.51460 3.05397 3.06176 3.56793 3.51458 3.05631 3.06265 3.56657 1.89299 1.89293 2.49466 2.69939 2.65260 2.61673 1.92180 1.92178 2.76569 2.70934 2.68957 2.70654 2.70410 2.61296 2.62233 2.65769 2.06494 2.63837 2.06580 2.70777 2.06882 2.69526 2.06884 2.06688 2.72292 2.70601 2.65390 2.86375 2.69876 2.07292 2.63192 2.06811 2.70941 2.07231 2.08812 2.08511 2.08501 1.91256 1.87520 1.66260 2.08084 1.90871 1.97639 1.91084 1.87553 1.66523 2.07616 1.90115 1.98879 1.87456 1.87238 1.96951 2.02695 2.11243 2.10987 2.06086 2.01092 2.10424 2.16803 2.00827 2.09708 2.17784 2.11212 1.99128 2.17978 2.11212 1.99169 2.17937 2.11218 2.11250 2.05834 2.11030 2.08274 2.09004 2.07287 2.12745 2.08283 2.18824 2.00589 2.08899 2.06434 2.09962 2.11921 2.10433 2.09709 2.08177 2.02538 2.16745 2.09031 2.06954 2.10839 2.10524 2.12280 2.08117 2.07921 2.11182 2.05733 2.11402 2.10441 2.09787 2.08090 2.09099 2.10528 2.08691 1.93279 1.94422 1.93748 1.85073 1.89405 1.90185 1.18426 -1.10059 -3.13172 1.24810 -1.89657 -3.06465 0.07387 -0.69858 2.43994 1.25658 -1.02128 -3.06696 1.25028 -1.89091 -3.06511 0.07689 -0.70151 2.44049 3.11232 -0.03867 3.11581 3.14036 -0.01103 0.00322 -3.13704 3.13827 -0.00200 3.13459 -0.00552 -0.00552 3.13756 -3.14145 -0.00031 -0.00141 3.13974 0.00097 -3.12085 -3.13899 0.02237 3.13976 0.00159 -0.00340 -3.14157 0.00445 -3.12118 -3.13550 0.02205 -3.13155 0.00109 0.00683 3.13947 -3.13487 0.00118 0.00715 -3.13999 -3.12044 0.00769 0.00198 3.13012 0.00263 -3.14090 3.12820 -0.01533 3.11805 -0.01144 -0.01482 3.13887 -0.00825 3.13526 3.13896 -0.00072 3.12905 -0.01681 -0.00321 3.13412 -3.13058 0.00843 0.00087 3.13988 0.00298 -3.13773 -3.13435 0.00812 -1.12018 0.93500 3.05785 2.01706 -2.21094 -0.08810 -3.14068 -0.00040 0.00003 3.14030 0.00176 3.14067 -3.13717 0.00175 3.13827 -0.00067 -0.00201 -3.14095 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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-0.00006 -0.00002 0.00000 0.00002 0.00005 -0.00006 -0.00003 -0.00006 -0.00001 -0.00005 0.00001 0.00010 -0.00020 0.00013 -0.00016 0.00003 0.00003 0.00001 0.00002 -0.00010 0.00017 -0.00012 0.00015 0.00003 0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00058 0.00062 0.00056 0.00057 0.00060 0.00055 0.00008 -0.00004 0.00008 -0.00005 -0.00007 -0.00004 -0.00007 -0.00005 -0.00005 -0.00007 0.00008 0.00005 -0.00004 0.00004 -0.00004 -0.00016 0.00015 0.00002 0.00001 -0.00013 0.00000 0.00000 -0.00003 -0.00004 -0.00005 -0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00004 0.00001 0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00004 -0.00012 0.00014 0.00002 -0.00007 0.00001 0.00015 -0.00020 0.00008 0.00002 -0.00005 0.00003 -0.00006 -0.00012 -0.00001 0.00008 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00005 0.00003 -0.00003 0.00000 0.00005 0.00000 -0.00005 -0.00004 0.00007 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00007 0.00006 -0.00010 0.00008 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00007 0.00001 0.00003 0.00007 -0.00005 -0.00017 -0.00014 -0.00017 -0.00012 -0.00014 -0.00003 -0.00005 -0.00006 -0.00009 0.00116 0.00118 0.00117 -0.00014 -0.00012 0.00004 0.00006 0.00004 0.00006 -0.00014 -0.00106 -0.00075 0.00004 0.00002 0.00000 0.00008 -0.00003 0.00005 -0.00001 0.00000 -0.00003 -0.00002 0.00005 0.00003 0.00007 0.00005 0.00014 0.00013 0.00012 0.00011 -0.00007 -0.00004 -0.00008 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00002 -0.00003 0.00004 0.00014 -0.00019 0.00015 -0.00018 0.00003 0.00003 0.00000 0.00000 -0.00017 0.00012 -0.00017 0.00013 0.00000 -0.00001 -0.00007 -0.00008 -0.00001 0.00004 0.00000 0.00005 0.00005 0.00005 0.00004 0.00004 -0.00001 -0.00003 -0.00006 -0.00008 0.00139 0.00139 0.00129 0.00144 0.00144 0.00134 0.00007 -0.00001 0.00008 0.00000 -0.00006 -0.00004 -0.00006 -0.00005 -0.00003 -0.00005 0.00005 0.00003 3.51456 3.05401 3.06172 3.56777 3.51474 3.05632 3.06266 3.56644 1.89299 1.89294 2.49463 2.69934 2.65255 2.61672 1.92180 1.92179 2.76565 2.70932 2.68956 2.70658 2.70412 2.61299 2.62235 2.65769 2.06494 2.63839 2.06579 2.70772 2.06882 2.69523 2.06884 2.06688 2.72296 2.70602 2.65388 2.86375 2.69877 2.07292 2.63191 2.06812 2.70941 2.07231 2.08811 2.08514 2.08501 1.91260 1.87508 1.66274 2.08086 1.90864 1.97640 1.91099 1.87533 1.66531 2.07618 1.90109 1.98882 1.87450 1.87225 1.96950 2.02703 2.11243 2.10987 2.06086 2.01097 2.10423 2.16798 2.00830 2.09705 2.17784 2.11217 1.99128 2.17973 2.11208 1.99177 2.17934 2.11217 2.11249 2.05836 2.11030 2.08277 2.09001 2.07288 2.12738 2.08289 2.18814 2.00597 2.08900 2.06434 2.09961 2.11923 2.10434 2.09707 2.08177 2.02539 2.16748 2.09027 2.06956 2.10836 2.10525 2.12279 2.08119 2.07920 2.11184 2.05731 2.11403 2.10442 2.09787 2.08090 2.09100 2.10530 2.08689 1.93281 1.94415 1.93749 1.85075 1.89411 1.90180 1.18410 -1.10072 -3.13189 1.24798 -1.89671 -3.06468 0.07382 -0.69864 2.43985 1.25774 -1.02011 -3.06579 1.25014 -1.89102 -3.06507 0.07695 -0.70147 2.44055 3.11218 -0.03974 3.11506 3.14039 -0.01101 0.00323 -3.13696 3.13824 -0.00194 3.13458 -0.00552 -0.00555 3.13754 -3.14140 -0.00028 -0.00133 3.13979 0.00112 -3.12072 -3.13887 0.02247 3.13969 0.00155 -0.00348 3.14157 0.00443 -3.12118 -3.13552 0.02207 -3.13153 0.00111 0.00683 3.13946 -3.13492 0.00119 0.00712 -3.13996 -3.12030 0.00750 0.00213 3.12994 0.00266 -3.14086 3.12819 -0.01532 3.11788 -0.01132 -0.01499 3.13900 -0.00825 3.13525 3.13889 -0.00080 3.12904 -0.01677 -0.00321 3.13417 -3.13054 0.00847 0.00090 3.13992 0.00297 -3.13775 -3.13442 0.00805 -1.11879 0.93640 3.05914 2.01850 -2.20950 -0.08676 -3.14061 -0.00041 0.00011 3.14031 0.00170 3.14063 -3.13723 0.00170 3.13824 -0.00072 -0.00196 -3.14092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.006835 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.702140e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 2 3 4 9 9 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 27 28 28 28 3 5 6 14 4 7 8 15 34 36 10 19 22 26 42 43 13 15 16 14 17 18 20 19 29 21 30 19 31 21 32 33 23 25 24 28 26 35 27 37 27 38 39 40 41 1.8598 1.6161 1.6202 1.8881 1.8598 1.6173 1.6207 1.8873 1.0017 1.0017 1.3201 1.4285 1.4037 1.3847 1.017 1.017 1.4635 1.4337 1.4233 1.4322 1.431 1.3827 1.3877 1.4064 1.0927 1.3962 1.0932 1.4329 1.0948 1.4263 1.0948 1.0937 1.4409 1.432 1.4044 1.5154 1.4281 1.0969 1.3927 1.0944 1.4338 1.0966 1.105 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 9 26 26 42 13 13 15 12 12 14 1 1 13 2 2 12 12 12 19 13 13 21 14 14 19 9 9 16 15 15 21 17 17 20 10 10 23 22 22 24 23 23 26 22 22 27 11 11 24 25 25 26 23 23 23 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 5 6 14 6 14 14 7 8 15 8 15 15 34 36 19 22 42 43 43 15 16 16 14 17 17 13 18 18 12 20 20 19 29 29 21 30 30 19 31 31 16 18 18 21 32 32 20 33 33 23 25 25 24 28 28 26 35 35 27 37 37 24 27 27 26 38 38 39 40 41 40 41 41 109.5814 107.4408 95.26 119.2231 109.3609 113.2389 109.4831 107.46 95.4106 118.9551 108.9278 113.9492 107.4041 107.2792 112.8446 116.1359 121.0335 120.8868 118.0787 115.2171 120.564 124.2188 115.0652 120.1537 124.781 121.0155 114.0922 124.892 121.0156 114.1156 124.8688 121.0189 121.0376 117.9342 120.9114 119.332 119.7504 118.7667 121.8941 119.3373 125.3769 114.929 119.6901 118.2778 120.2996 121.4218 120.569 120.1544 119.2765 116.046 124.1857 119.7659 118.5761 120.8019 120.6216 121.6273 119.2425 119.1302 120.9986 117.8766 121.1247 120.5739 120.1993 119.2267 119.805 120.6239 119.5709 110.7405 111.3957 111.0095 106.0389 108.521 108.9679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 5 6 14 3 3 5 5 6 6 7 8 15 4 4 7 7 8 8 19 10 10 9 9 42 42 43 43 15 15 16 16 13 13 16 16 13 13 15 15 12 12 17 17 12 12 14 14 1 1 13 13 2 2 12 12 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 10 10 25 25 10 10 23 23 22 22 28 28 22 22 22 24 24 24 23 23 35 35 22 22 37 37 11 11 24 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 3 3 3 14 14 14 14 14 14 4 4 4 15 15 15 15 15 15 10 19 19 22 22 26 26 26 26 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 24 24 24 24 28 28 28 28 28 28 26 26 26 26 27 27 27 27 27 27 27 34 34 34 13 18 13 18 13 18 36 36 36 12 20 12 20 12 20 22 16 18 23 25 24 27 24 27 14 17 14 17 2 20 2 20 19 29 19 29 1 18 1 18 21 30 21 30 19 31 19 31 21 32 21 32 9 18 9 18 20 33 20 33 9 16 9 16 17 33 17 33 24 28 24 28 27 37 27 37 26 35 26 35 39 40 41 39 40 41 11 27 11 27 26 38 26 38 25 38 25 67.8533 -63.0591 -179.4345 71.5108 -108.6652 -175.5915 4.2325 -40.0258 139.7982 71.9968 -58.5153 -175.7236 71.6358 -108.341 -175.6178 4.4054 -40.1935 139.8297 178.3227 -2.2159 178.523 179.9291 -0.6322 0.1848 -179.739 179.8095 -0.1143 179.5987 -0.316 -0.3162 179.769 -179.992 -0.0178 -0.0806 179.8936 0.0558 -178.8116 -179.8512 1.2814 179.895 0.0909 -0.1948 180.0011 0.2551 -178.8306 -179.6508 1.2634 -179.4246 0.0624 0.3915 179.8785 -179.6146 0.0674 0.4096 -179.9084 -178.7879 0.4409 0.1137 179.3424 0.1506 -179.96 179.2325 -0.8781 178.6512 -0.6553 -0.8492 179.8443 -0.4728 179.6369 179.849 -0.0413 179.2813 -0.9631 -0.1838 179.5718 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.32839999999976 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7.397330 5.678750 0.000000 10.871454 8.202216 11.478151 7.813175 10.690380 12.041302 9.520085 6.975543 5.725152 4.574169 2.676691 8.422153 9.516212 9.286073 9.005150 7.054155 10.862198 8.117960 6.863714 10.384729 11.245053 3.442924 2.163491 1.096943 3.920437 2.183579 3.459583 2.734274 6.276591 11.695314 8.247492 10.885252 12.321106 12.376218 0.000000 8.246307 2.359897 8.094976 1.001697 9.178480 8.989480 3.100141 2.957914 5.867456 5.235135 9.657180 4.274522 5.591626 6.470893 3.671978 4.136396 6.210239 6.403151 5.320601 4.546258 5.779999 6.194034 6.035896 7.269279 7.541057 8.446645 8.551130 4.859971 3.449261 7.259524 7.345844 4.560208 6.590026 9.058205 7.471241 0.000000 6.805092 7.836108 7.623522 7.582983 6.149415 8.122421 9.446819 7.055492 2.473638 2.739243 4.609499 6.274268 6.658550 5.767077 7.504572 4.980420 8.075290 4.386287 3.848185 8.761543 9.004120 2.171104 3.462765 3.917458 1.094399 3.448379 2.170994 4.739890 5.037010 8.546806 3.962298 9.661868 10.064478 8.350116 5.014387 7.884168 0.000000 9.269697 9.808907 10.061716 9.471543 8.472279 10.577990 11.387836 8.820134 4.862541 4.667942 2.682492 8.637933 9.140463 8.283731 9.767646 7.273231 10.564546 6.903319 6.283064 11.082579 11.437672 3.455961 3.961711 3.461404 2.167570 2.193191 1.096620 5.477122 7.103807 11.060585 6.435791 11.914838 12.511440 10.744606 4.363377 9.570675 2.517076 0.000000 8.731969 5.042258 9.043341 4.383565 8.991330 9.842257 6.383339 4.166030 4.123999 2.877679 5.619280 5.571426 6.828777 6.949990 5.932599 4.373176 8.047409 6.079562 4.685589 7.273735 8.236909 2.911963 2.168769 3.237565 4.247880 4.480625 4.878715 1.104988 3.445091 8.982085 6.586107 7.708232 9.279389 10.010174 3.457001 4.063727 5.001892 5.955608 0.000000 8.554852 4.748216 9.195007 4.771660 8.830891 9.477002 6.073314 3.428270 3.980894 2.732075 5.702105 5.312343 6.594035 6.751965 5.654305 4.121644 7.804199 5.910026 4.493875 7.001704 7.976704 2.851395 2.175777 3.306589 4.215261 4.538615 4.894464 1.103392 3.148822 8.747239 6.453610 7.433974 9.019295 10.170600 3.561037 4.572770 4.943824 5.972746 1.764141 0.000000 10.087333 6.116212 10.595436 5.794358 10.258779 11.118828 7.307274 4.902047 5.240036 3.920657 4.944449 6.916914 8.204907 8.310377 7.206581 5.704224 9.424921 7.379668 5.972083 8.539839 9.570074 3.485644 2.170904 2.634244 4.655035 4.060754 4.887339 1.103341 4.725489 10.372478 7.816168 8.896004 10.604387 11.561612 2.365338 5.345785 5.610097 5.961387 1.792459 1.796177 0.000000 12.120846 10.490496 12.803047 10.080785 11.632666 13.366500 11.875844 9.265845 7.074828 6.202145 1.016972 10.326213 11.242093 10.758862 11.094891 8.909980 12.646769 9.460248 8.410258 12.482166 13.203624 4.830640 4.057769 2.659644 4.538494 2.098484 3.372306 5.080940 8.299102 13.369605 9.323439 13.079060 14.294831 13.615096 2.457385 9.808361 5.506268 3.697322 5.745785 5.848289 4.822061 0.000000 11.572611 11.024159 12.313422 10.629923 10.873973 12.858110 12.512048 9.870588 6.807503 6.225561 1.016965 10.393042 11.112584 10.422390 11.345744 8.975872 12.541440 9.062350 8.222526 12.715732 13.265502 4.829730 4.563871 3.369475 4.036475 2.097005 2.653383 5.896925 8.557335 13.147800 8.730414 13.429021 14.356694 13.045499 3.691171 10.508311 4.770461 2.456731 6.508754 6.583612 5.931420 1.744143 0.000000 0.1815385 0.0898888 0.0621351 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108511 LenC2= 16313 LenP2D= 48711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 2.42D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2065.16997672022 -2065.44275871001 -0.272781989792 -2064.82416497427 0.618593735740 -2064.13533059593 0.688834378339 -2066.00728287309 -1.871952277158 -2065.63083927330 0.376443599785 -2065.35302264726 0.277816626041 -2066.21426658959 -0.861243942330 -2066.23769841030 -0.023431820705 -2066.23935397670 -0.001655566402 -2066.23996683058 -0.000612853876 -2066.24006819109 -0.000101360514 -2066.24010801016 -0.000039819068 -2066.24011404569 -0.000006035529 -2066.24011715471 -0.000003109018 -2066.23985909602 0.000258058687 -2066.23988761368 -0.000028517665 -2066.23988375095 0.000003862735 -2066.23988793522 -0.000004184274 -2066.23988807564 -0.000000140412 -2066.23988807880 -0.000000003164 -2066.23988807907 -0.000000000276 -2066.23988807920 -0.000000000124 -2066.23988807905 0.000000000144 -2066.23988807903 0.000000000024 -2066.23988808 25 2.062575948970e+03 -1.076204224369e+04 3.681172660775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 402653184 MDV= 402435051 LenX= 402435051 LenY= 402328334 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.67940401e-01 1.71135694e-01 -2.24156058e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019902482 0.076518162 -0.031907929 -0.029671460 -0.078753511 -0.024802528 -0.057668458 -0.003826853 -0.067390095 0.035759679 0.003930322 -0.081464580 0.128631294 -0.114117110 -0.007344827 -0.113303218 -0.009585024 0.123656139 -0.125125909 0.114902454 0.029885262 0.145565671 0.010778772 0.085227832 -0.015793298 -0.002003782 -0.036203645 0.013857369 0.003024750 0.036742786 -0.012373762 -0.000866813 0.001863405 0.018536801 0.009363814 -0.000791256 -0.016120642 -0.011724074 0.005169594 0.043561255 0.032134386 -0.015592491 -0.043520087 -0.028561749 -0.002223230 0.023539850 -0.007890991 -0.010915652 -0.031306756 0.009526231 -0.001674034 -0.009265667 -0.020567793 -0.000804998 -0.036163006 0.018606016 -0.003259031 0.003981597 0.017778049 -0.000369932 -0.002011387 -0.020342866 0.000155454 0.024621451 -0.006942265 0.005629733 0.005480152 0.019648074 0.002718625 -0.002290039 0.004552817 0.000711450 0.004079650 -0.010452118 -0.000083080 0.038755068 0.001148407 -0.006059089 -0.004434177 -0.016386467 0.000975363 -0.003074029 0.006173545 0.001846751 -0.000364143 0.007689485 0.003126209 0.003375407 -0.008989314 0.002432279 0.000085327 -0.007689441 0.000608075 0.001944386 0.009151370 0.000290448 -0.004813187 -0.000515233 0.001074918 0.002596532 -0.002574861 -0.005159221 0.000995127 0.005558018 -0.000214948 -0.003903930 0.002414929 -0.004105116 -0.003938688 -0.004473187 0.000918681 0.003997289 -0.004622691 -0.000617980 -0.007067401 0.003412769 -0.003330680 -0.007606342 0.001108905 0.003241343 0.003384258 0.003109504 -0.000957412 0.003563533 0.001725413 -0.000503850 0.003601408 -0.001370046 -0.000498741 0.145565671 0.035824075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2066.44387287135 -2066.44388773677 -0.000014865425 -2066.44388582558 0.000001911191 -2066.44388794763 -0.000002122047 -2066.44388805748 -0.000000109852 -2066.44388809135 -0.000000033873 -2066.44388809219 -0.000000000837 -2066.44388809270 -0.000000000506 -2066.44388809274 -0.000000000047 -2066.44388809268 0.000000000067 -2066.44388809 10 2.058519445961e+03 -1.053502040246e+04 3.571874878120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 402653184 MDV= 402435051 LenX= 402435051 LenY= 402328334 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.06378 0.17580 0.21345 1.17437 0.81388 0.75500 0.60396 0.92061 0.96661 0.72920 0.09272 0.19922 0.19550 1.17440 0.81387 0.76889 0.37030 0.86179 0.93010 0.78484 0.02528 -0.12088 0.22256 1.17439 0.81400 0.75690 0.56750 0.91275 0.96616 0.73399 0.00800 0.13539 0.20772 1.17439 0.81410 0.75515 0.54594 0.94954 0.90465 0.75580 0.15402 -0.04605 0.23977 1.17431 0.81395 0.75982 0.40019 0.84342 0.92459 0.83450 0.05142 0.01973 0.23076 1.17447 0.81388 0.76525 0.38739 0.92416 0.91240 0.71594 -0.16861 -0.15722 0.19153 1.17429 0.81408 0.74227 0.55829 0.91834 0.90362 0.82322 0.21398 0.17962 0.27584 1.17440 0.81402 0.75789 0.53913 0.93131 0.94907 0.72540 0.01022 0.14751 0.21464 1.17447 0.81405 0.77502 0.31041 0.83172 0.95994 0.75302 -0.06692 -0.26958 0.17670 1.17432 0.81413 0.74450 0.55698 0.92417 0.90429 0.80721 0.14083 0.07792 0.26642 1.17418 0.81429 0.72481 0.72905 0.93103 0.86899 0.93660 0.20508 0.17115 0.24126 0.50172 0.17559 0.50771 0.20322 0.50048 0.18410 0.50431 0.19612 0.51268 0.23656 0.47367 0.14344 0.51488 0.25282 0.47416 0.14444 0.50895 0.21295 0.51362 0.25991 0.50574 0.25460 0.50392 0.23297 0.51220 0.27635 0.49299 0.18625 0.49298 0.18643 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.965867 0.964896 -0.560760 -0.558025 -0.495066 -0.499979 -0.500430 -0.499167 -0.131399 -0.062806 -0.678980 0.545220 0.515757 -0.263184 -0.261521 -0.482008 -0.381192 -0.451068 0.168849 -0.276798 -0.247324 -0.052704 0.440816 -0.603567 -0.263587 0.541158 -0.410773 -0.796443 0.322687 0.289072 0.315423 0.299571 0.250761 0.382882 0.232292 0.381407 0.278105 0.226464 0.239658 0.263112 0.211443 0.320755 0.320588 0.00000 3.12194443e+00 4.01921415e-01 -9.68951403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9352 1.0216 -2.4628 8.3712 -94.2566 -195.8492 -187.2838 5.0349 5.2559 -0.3005 64.8732 -36.7193 -28.1539 5.0349 5.2559 -0.3005 652.9217 46.1230 -2.4186 146.5029 -2.2791 -34.0188 31.5080 2.7455 -94.8141 -43.7652 -7947.4999 -7225.3687 -507.8423 -573.2115 238.4143 -318.6052 -98.3228 124.1692 -106.7718 -3265.8171 -2633.5803 -1165.0718 192.3841 297.5115 -168.7650 0 -2066.4438881 6.412E-9 1.366E-5 48.2316642,-27.2999263,-20.9317378,3.7433224,3.9076519,-0.2234128 C01 [X(C17H15N3O6S2)] 3.1219444 0.4019214 -0.9689514 @ 0.000016146 -0.000002934 -0.000007596 -0.000050047 0.000021174 0.000020765 -0.000025634 0.000005505 0.000022042 0.000008560 0.000005394 -0.000032553 -0.000011227 0.000011300 0.000004502 0.000010083 0.000008072 -0.000011707 0.000016863 -0.000029944 0.000004784 0.000010666 -0.000000047 -0.000006120 -0.000037455 0.000041926 0.000007200 -0.000004124 -0.000029782 -0.000001014 -0.000005160 0.000000024 0.000000820 -0.000000739 0.000007143 -0.000001909 0.000003975 0.000006072 0.000005528 -0.000009812 -0.000024047 -0.000001184 0.000007053 0.000006689 0.000003430 -0.000007455 0.000010819 0.000008451 0.000001359 -0.000006387 -0.000002719 0.000019262 0.000027030 0.000005594 0.000049018 -0.000044199 -0.000016859 -0.000007681 -0.000013934 0.000009842 0.000002120 0.000013089 -0.000000015 -0.000035717 -0.000011641 -0.000006773 0.000029878 0.000009299 0.000000356 -0.000017530 0.000005424 0.000005941 0.000011466 0.000001253 -0.000000735 0.000010274 -0.000007963 -0.000007832 -0.000006003 0.000003477 0.000001493 -0.000005793 0.000007619 -0.000006724 -0.000001511 0.000002166 0.000004322 -0.000000595 0.000004507 0.000000027 -0.000008936 -0.000006876 -0.000001021 0.000001377 0.000002560 -0.000001371 0.000000075 -0.000001588 0.000003608 0.000013757 -0.000005989 -0.000007521 0.000002095 -0.000001052 -0.000001975 0.000014282 -0.000008843 0.000010730 -0.000001907 0.000001164 -0.000002538 0.000001969 0.000000083 -0.000000796 -0.000000750 -0.000003994 -0.000000961 0.000005994 -0.000002398 0.000008208 0.000000367 0.000000874 -0.000003453 0.000000727 -0.000000787 -0.000000565 0.000000706 -0.000000255 -0.000003701 406.32839999999976 AuxInfo=1/0/N:28,21,17,20,27,25,24,16,18,23,26,19,13,12,22,15,14,11,9,10,4,7,8,3,5,6,2,1/E:(22,23)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,23.1,25.1,26.1/rA:43SSOOO1O1O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;;;s12;s1s13;s2s12;s12;s13;s14;s9s16s18;s15;s17s20;s10;s22;s23;s22;s11s24;s25s26;s23;s16;s17;s18;s20;s21;s3;s24;s4;s25;s27;s28;s28;s28;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000066546 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H15N3O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.32839999999976 0 1 AuxInfo=1/0/N:28,21,17,20,27,25,24,16,18,23,26,19,13,12,22,15,14,11,9,10,4,7,8,3,5,6,2,1/E:(22,23)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,23.1,25.1,26.1/rA:43SSOOO1O1O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;;;s12;s1s13;s2s12;s12;s13;s14;s9s16s18;s15;s17s20;s10;s22;s23;s22;s11s24;s25s26;s23;s16;s17;s18;s20;s21;s3;s24;s4;s25;s27;s28;s28;s28;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7212.inp" -scrdir="/scratch/" chk=000066546-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000032 0.069649 0.017936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.161622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2838.1822636602 326 756 326 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.32839999999976 AuxInfo=1/0/N:28,21,17,20,27,25,24,16,18,23,26,19,13,12,22,15,14,11,9,10,4,7,8,3,5,6,2,1/E:(22,23)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,23.1,25.1,26.1/rA:43SSOOO1O1O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;;;s12;s1s13;s2s12;s12;s13;s14;s9s16s18;s15;s17s20;s10;s22;s23;s22;s11s24;s25s26;s23;s16;s17;s18;s20;s21;s3;s24;s4;s25;s27;s28;s28;s28;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.093443 0.000000 1.859844 7.303927 0.000000 7.307436 1.859837 7.143837 0.000000 1.616090 8.191834 2.843491 8.304783 0.000000 1.620214 7.502947 2.808992 8.019861 2.791687 0.000000 8.187379 1.617329 8.295943 2.842752 9.433997 8.367066 0.000000 7.519420 1.620686 8.031689 2.809694 8.389475 8.004592 2.789324 0.000000 5.151093 5.533918 5.903867 5.394593 5.055213 6.391768 7.141186 4.990689 0.000000 6.335650 5.177902 6.993655 4.968131 6.355755 7.504957 6.780692 4.389934 1.320117 0.000000 11.322490 10.229025 12.033519 9.832299 10.757542 12.588672 11.682339 9.050133 6.371096 5.629260 0.000000 4.221090 2.899349 4.627464 3.369382 5.298405 4.817053 4.186413 3.421660 3.806173 4.178500 9.800376 0.000000 2.898769 4.222830 3.363858 4.632640 4.190519 3.403945 5.294226 4.835759 4.316706 5.046174 10.621988 1.463539 0.000000 1.888069 5.342265 2.769055 5.564199 2.863504 2.933242 6.577233 5.682806 3.684909 4.712340 10.043311 2.443216 1.432238 0.000000 5.345080 1.887347 5.562901 2.771828 6.584249 5.667924 2.856243 2.944825 5.041648 5.155809 10.669992 1.433722 2.446524 3.730898 0.000000 4.679584 3.236728 5.219930 3.420559 5.371508 5.565600 4.786836 3.173683 2.518846 2.756461 8.377756 1.423257 2.507191 2.794963 2.525124 0.000000 3.251677 4.677581 3.426208 5.221118 4.803279 3.168459 5.358817 5.580819 5.747598 6.447453 12.042058 2.508693 1.430950 2.537148 2.793822 3.809290 0.000000 2.758281 5.550427 3.660570 5.615615 3.001516 4.029825 6.984232 5.565438 2.412280 3.578493 8.713887 2.849670 2.495778 1.382721 4.281387 2.455074 3.817319 0.000000 4.118351 4.639922 4.839647 4.654312 4.419726 5.259224 6.192315 4.420343 1.428454 2.290719 7.751238 2.463041 2.892729 2.423232 3.800474 1.406388 4.323347 1.432889 0.000000 5.558555 2.761863 5.617269 3.663820 6.995276 5.555362 2.992474 4.043612 6.290737 6.509747 12.051434 2.501211 2.856629 4.286666 1.387678 3.811369 2.451323 5.159812 4.964182 0.000000 4.645506 4.111794 4.652821 4.832369 6.198231 4.412429 4.405516 5.264942 6.579029 7.060515 12.683353 2.884142 2.459579 3.798571 2.415612 4.307272 1.396165 4.955179 5.163348 1.426270 0.000000 7.459673 6.378846 8.145913 6.088230 7.251263 8.680325 7.947819 5.421541 2.312056 1.403694 4.227640 5.581153 6.416944 5.966023 6.526301 4.158846 7.829164 4.723898 3.585035 7.891739 8.463143 0.000000 8.731651 6.500736 9.350520 6.162124 8.633046 9.898231 7.963416 5.383544 3.605878 2.413045 3.732712 6.335005 7.373579 7.124147 7.042438 4.940426 8.737481 5.974061 4.701231 8.430108 9.193473 1.440908 0.000000 9.905856 7.850650 10.549326 7.477064 9.655603 11.106969 9.271301 6.675215 4.756868 3.697228 2.443094 7.725212 8.723401 8.384753 8.444799 6.321667 10.103590 7.166908 5.976260 9.832368 10.590360 2.446297 1.404382 0.000000 7.614288 7.669267 8.378341 7.373655 7.099253 8.902963 9.260864 6.753426 2.789822 2.505920 3.708399 6.504642 7.105067 6.388080 7.605957 5.122164 8.535612 5.034179 4.216239 8.929753 9.336576 1.431956 2.485038 2.823585 0.000000 10.024565 8.930856 10.731293 8.556539 9.544482 11.283088 10.418237 7.796150 5.010802 4.244801 1.384712 8.417593 9.242370 8.691844 9.304699 6.994836 10.660880 7.377663 6.377641 10.683329 11.300572 2.842930 2.472912 1.428123 2.445506 0.000000 8.939836 8.834426 9.699446 8.494946 8.320042 10.231917 10.397084 7.815136 4.181136 3.765291 2.443436 7.861545 8.495787 7.770622 8.914036 6.463216 9.926203 6.409048 5.605935 10.257013 10.709200 2.458558 2.865163 2.468752 1.392750 1.433758 0.000000 8.993796 5.472903 9.511826 5.145688 9.161365 10.051233 6.812193 4.318814 4.153609 2.833639 4.979608 5.939755 7.180094 7.229264 6.357097 4.673228 8.438446 6.280693 4.876846 7.721207 8.669738 2.570810 1.515432 2.537112 3.879114 3.861041 4.380575 0.000000 5.770276 2.804281 6.263689 2.938739 6.406044 6.633208 4.418358 2.392320 2.752511 2.439850 7.867252 2.196232 3.504517 3.887135 2.804124 1.092718 4.700992 3.433820 2.147509 4.188981 4.968665 3.757048 4.252938 5.655992 4.941118 6.504691 6.187312 3.745378 0.000000 2.797060 5.769957 2.926594 6.263611 4.410044 2.374961 6.401432 6.645952 6.351425 7.194361 12.711956 3.495730 2.185230 2.792513 3.886886 4.688370 1.093174 4.172381 4.965870 3.440426 2.158478 8.541418 9.547287 10.884790 9.115196 11.341205 10.505493 9.358463 5.652998 0.000000 2.844945 6.609266 3.840406 6.598973 2.465574 4.243554 8.066551 6.527186 2.593922 3.901311 8.499731 3.944355 3.486932 2.170264 5.376141 3.441273 4.706586 1.094774 2.188346 6.229556 5.932152 4.804681 6.173019 7.228682 4.794382 7.225022 6.101985 6.721053 4.325959 4.881898 0.000000 6.624954 2.820403 6.610025 3.815822 8.081775 6.531560 2.428445 4.225736 7.197483 7.282041 12.714897 3.480921 3.951327 5.380837 2.158044 4.682832 3.448517 6.222789 5.926548 1.094784 2.204741 8.631210 9.030916 10.421795 9.751016 11.366053 11.043242 8.173147 4.876381 4.351829 7.300875 0.000000 5.239398 4.941257 5.117515 5.674457 6.841742 4.742740 4.937820 6.170045 7.654064 8.154079 13.776782 3.977844 3.451072 4.694951 3.404735 5.401003 2.163268 5.932248 6.232798 2.180885 1.093745 9.556639 10.280061 11.678278 10.419496 12.394075 11.795001 9.725623 6.045701 2.488090 6.860216 2.531964 0.000000 2.361567 8.261894 1.001729 8.104901 3.070938 2.993422 9.196731 9.013958 6.780400 7.912836 12.816565 5.600310 4.288438 3.671986 6.493050 6.209532 4.179199 4.529227 5.775466 6.439507 5.363128 9.020980 10.260288 11.426388 9.162189 11.539665 10.453458 10.474107 7.259312 3.485935 4.560883 7.397331 5.678750 0.000000 10.871454 8.202216 11.478151 7.813176 10.690380 12.041302 9.520085 6.975544 5.725152 4.574170 2.676691 8.422153 9.516212 9.286073 9.005150 7.054155 10.862198 8.117960 6.863715 10.384729 11.245054 3.442924 2.163491 1.096943 3.920436 2.183578 3.459582 2.734275 6.276591 11.695314 8.247492 10.885252 12.321106 12.376219 0.000000 8.246307 2.359898 8.094976 1.001698 9.178480 8.989480 3.100141 2.957913 5.867456 5.235135 9.657179 4.274522 5.591627 6.470894 3.671978 4.136396 6.210239 6.403151 5.320601 4.546258 5.779999 6.194033 6.035895 7.269278 7.541056 8.446644 8.551130 4.859971 3.449261 7.259524 7.345844 4.560208 6.590026 9.058205 7.471241 0.000000 6.805092 7.836108 7.623521 7.582983 6.149415 8.122421 9.446818 7.055493 2.473638 2.739243 4.609499 6.274268 6.658549 5.767077 7.504571 4.980420 8.075290 4.386287 3.848186 8.761543 9.004121 2.171104 3.462766 3.917458 1.094400 3.448379 2.170994 4.739891 5.037010 8.546805 3.962298 9.661867 10.064479 8.350117 5.014387 7.884168 0.000000 9.269697 9.808907 10.061715 9.471542 8.472278 10.577989 11.387835 8.820134 4.862540 4.667942 2.682492 8.637933 9.140462 8.283730 9.767645 7.273231 10.564546 6.903318 6.283064 11.082579 11.437672 3.455961 3.961711 3.461404 2.167570 2.193191 1.096619 5.477123 7.103807 11.060585 6.435791 11.914837 12.511439 10.744606 4.363376 9.570674 2.517076 0.000000 8.731969 5.042258 9.043340 4.383565 8.991330 9.842257 6.383339 4.166030 4.123999 2.877679 5.619280 5.571426 6.828777 6.949990 5.932599 4.373176 8.047409 6.079562 4.685590 7.273735 8.236909 2.911963 2.168769 3.237565 4.247880 4.480624 4.878715 1.104988 3.445091 8.982084 6.586107 7.708232 9.279389 10.010174 3.457002 4.063726 5.001892 5.955608 0.000000 8.554852 4.748215 9.195007 4.771660 8.830891 9.477002 6.073313 3.428270 3.980894 2.732076 5.702106 5.312343 6.594036 6.751965 5.654305 4.121644 7.804199 5.910026 4.493875 7.001703 7.976705 2.851396 2.175777 3.306589 4.215261 4.538615 4.894465 1.103392 3.148822 8.747239 6.453610 7.433973 9.019295 10.170601 3.561038 4.572769 4.943825 5.972746 1.764141 0.000000 10.087333 6.116211 10.595435 5.794357 10.258778 11.118828 7.307273 4.902046 5.240036 3.920657 4.944449 6.916913 8.204907 8.310377 7.206581 5.704224 9.424920 7.379667 5.972083 8.539838 9.570074 3.485644 2.170903 2.634244 4.655034 4.060754 4.887339 1.103341 4.725488 10.372477 7.816168 8.896004 10.604387 11.561612 2.365339 5.345785 5.610097 5.961387 1.792459 1.796177 0.000000 12.120847 10.490496 12.803048 10.080786 11.632666 13.366501 11.875844 9.265846 7.074829 6.202146 1.016973 10.326213 11.242093 10.758862 11.094891 8.909980 12.646770 9.460249 8.410259 12.482166 13.203625 4.830640 4.057769 2.659644 4.538495 2.098485 3.372306 5.080940 8.299102 13.369605 9.323440 13.079060 14.294832 13.615097 2.457384 9.808361 5.506269 3.697323 5.745785 5.848290 4.822061 0.000000 11.572612 11.024159 12.313422 10.629923 10.873973 12.858110 12.512048 9.870588 6.807503 6.225561 1.016964 10.393042 11.112585 10.422391 11.345744 8.975872 12.541441 9.062350 8.222526 12.715732 13.265503 4.829730 4.563871 3.369475 4.036475 2.097005 2.653383 5.896926 8.557335 13.147800 8.730414 13.429021 14.356694 13.045500 3.691171 10.508310 4.770462 2.456732 6.508754 6.583612 5.931420 1.744143 0.000000 C17H15N3O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.32839999999976 AuxInfo=1/0/N:28,21,17,20,27,25,24,16,18,23,26,19,13,12,22,15,14,11,9,10,4,7,8,3,5,6,2,1/E:(22,23)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,23.1,25.1,26.1/rA:43SSOOO1O1O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;;;s12;s1s13;s2s12;s12;s13;s14;s9s16s18;s15;s17s20;s10;s22;s23;s22;s11s24;s25s26;s23;s16;s17;s18;s20;s21;s3;s24;s4;s25;s27;s28;s28;s28;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1815385 0.0898888 0.0621351 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108511 LenC2= 16313 LenP2D= 48711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 2.42D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2065.29660033967 -2065.57717292150 -0.280572581829 -2062.91426700586 2.662905915639 -2065.65158494126 -2.737317935397 -2064.89115965714 0.760425284122 -2065.97572910339 -1.084569446247 -2066.11097609734 -0.135246993957 -2066.32678913752 -0.215813040180 -2066.43400026189 -0.107211124371 -2066.43421478523 -0.000214523340 -2066.44284982208 -0.008635036846 -2066.44357687221 -0.000727050134 -2066.44374162696 -0.000164754746 -2066.44378773000 -0.000046103037 -2066.44380133145 -0.000013601450 -2066.44392923780 -0.000127906354 -2066.44391848704 0.000010750758 -2066.44392994149 -0.000011454452 -2066.44393006616 -0.000000124664 -2066.44393028067 -0.000000214509 -2066.44393032494 -0.000000044277 -2066.44393033347 -0.000000008530 -2066.44393033378 -0.000000000304 -2066.44393033373 0.000000000053 -2066.44393033385 -0.000000000126 -2066.44393033 25 2.058519214742e+03 -1.053501976953e+04 3.571874360795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438350239. IVT= 342560 IEndB= 342560 NGot= 4160749568 MDV= 2739882058 LenX= 2739882058 LenY= 2739775341 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438020762. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 4.52D+03 5.00D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.25D+03 5.93D+00. 129 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 5.19D+00 2.46D-01. 129 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 3.79D-03 5.85D-03. 115 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.36D-06 8.58D-05. 28 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.94D-10 8.12D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 3.23D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 662 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 659.622 47.442 343.172 -2.293 0.789 142.738 1622.224 202.888 732.161 -7.939 -0.518 328.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4486.500S 2017-05-30T20:48:12.000+02:00 -88.32787 -88.32733 -18.80946 -18.80885 -18.79175 -18.79080 -18.79078 -18.79063 -14.04575 -14.04318 -14.03744 -9.98380 -9.98218 -9.98166 -9.96928 -9.96831 -9.96301 -9.95128 -9.94733 -9.94197 -9.94139 -9.94004 -9.93819 -9.93226 -9.92495 -9.92337 -9.91981 -9.89463 -7.91821 -7.91764 -5.93779 -5.93721 -5.93695 -5.93637 -5.93533 -5.93477 -1.01067 -1.00987 -0.94408 -0.92532 -0.92469 -0.90680 -0.90580 -0.87675 -0.84343 -0.80473 -0.78909 -0.75784 -0.73591 -0.72151 -0.71599 -0.69390 -0.66014 -0.65422 -0.64432 -0.62503 -0.60318 -0.58775 -0.56325 -0.55851 -0.53865 -0.50890 -0.50641 -0.49425 -0.49060 -0.48436 -0.48225 -0.47961 -0.45799 -0.45056 -0.44056 -0.43162 -0.42442 -0.42098 -0.41626 -0.40931 -0.40015 -0.39828 -0.39110 -0.38801 -0.38141 -0.37628 -0.37183 -0.36551 -0.36456 -0.35591 -0.35543 -0.35013 -0.33823 -0.33028 -0.32278 -0.31185 -0.30353 -0.29271 -0.29214 -0.28380 -0.28200 -0.28056 -0.27444 -0.26773 -0.26310 -0.26157 -0.25730 -0.25292 -0.25212 -0.24017 -0.23796 -0.19575 -0.18625 -0.13701 -0.12564 -0.12418 -0.10544 -0.08037 -0.07217 -0.05939 -0.04968 -0.02765 -0.01698 -0.01263 -0.00573 0.00068 0.01501 0.03027 0.03126 0.04219 0.04402 0.07709 0.08610 0.09405 0.09532 0.09787 0.11019 0.11546 0.12967 0.13548 0.13725 0.14825 0.15115 0.15523 0.16349 0.16683 0.17330 0.17944 0.19111 0.19317 0.20030 0.20463 0.21960 0.22481 0.22664 0.23983 0.24302 0.24462 0.24662 0.26486 0.26949 0.27339 0.27459 0.27641 0.28391 0.29141 0.29823 0.30276 0.31008 0.32206 0.32552 0.32968 0.33264 0.33606 0.33803 0.34329 0.35061 0.35371 0.36021 0.36225 0.36586 0.36756 0.37246 0.37712 0.37966 0.38507 0.38972 0.39269 0.39687 0.39809 0.40487 0.40829 0.41164 0.41951 0.42595 0.43125 0.43383 0.43594 0.45467 0.46039 0.47283 0.48157 0.48804 0.49350 0.50418 0.51207 0.51395 0.52549 0.53039 0.53339 0.54017 0.54738 0.55467 0.57202 0.58226 0.59449 0.59715 0.59972 0.60562 0.60854 0.61468 0.61619 0.62623 0.63319 0.64435 0.64843 0.65557 0.65843 0.66296 0.66793 0.69275 0.69848 0.71657 0.72925 0.73776 0.74146 0.75236 0.75461 0.76795 0.77609 0.78116 0.78796 0.79138 0.79775 0.81106 0.82060 0.83369 0.84001 0.84082 0.87275 0.87819 0.88042 0.88647 0.91016 0.92109 0.93268 0.94136 0.95481 0.96577 0.97684 0.98422 1.00373 1.00919 1.01637 1.03359 1.04706 1.07582 1.09308 1.09770 1.10383 1.11416 1.11955 1.13840 1.16985 1.18032 1.19383 1.21324 1.22699 1.24633 1.27064 1.28949 1.30420 1.31522 1.33173 1.36573 1.39688 1.42544 1.42920 1.43933 1.45171 1.51458 1.56997 1.60540 1.61442 5.00535 5.01465 5.05089 5.05466 5.09618 5.10698 7.32099 7.35675 22.23671 22.27391 22.46171 22.52688 22.54932 22.56077 22.56802 22.59380 22.63563 22.64780 22.65628 22.67140 22.69984 22.71528 22.74663 22.76569 22.77742 31.45286 31.49367 31.60164 41.34798 41.34807 41.40190 41.40441 41.44744 41.45149 191.55529 191.59602 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.965860 0.964848 -0.560782 -0.558011 -0.495031 -0.499988 -0.500414 -0.499173 -0.131294 -0.062725 -0.678885 0.545144 0.515768 -0.263106 -0.261354 -0.482018 -0.381366 -0.451022 0.168549 -0.276875 -0.247335 -0.052647 0.440832 -0.603624 -0.263532 0.541038 -0.410759 -0.796491 0.322746 0.289109 0.315435 0.299634 0.250764 0.382895 0.232291 0.381415 0.278069 0.226467 0.239662 0.263124 0.211438 0.320754 0.320591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O O O N N N C C C C C C C C C C C C C C C C C 0.965860 0.964848 -0.177887 -0.176596 -0.495031 -0.499988 -0.500414 -0.499173 -0.131294 -0.062725 -0.037540 0.545144 0.515768 -0.263106 -0.261354 -0.159272 -0.092257 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