Gaussian 09 GINC-KIMIK2035 CBGUSER 000148946 EM64L-G09RevD.01 22-Jul-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 381.7508999999997 0 1 AuxInfo=1/0/N:27,22,24,21,15,14,23,17,18,19,25,26,13,20,10,9,16,12,8,11,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s1s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s14;s15;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26084.inp" -scrdir="/scratch/" chk=000148946.chk nprocshared=4 mem=7GB #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 000148946 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 35 32 16 16 14 14 14 12 12 12 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 1 34.9688527 31.9720718 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 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 1.0078250 3 0 0 0 2 2 2 0 0 0 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 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 R46 1 2 2 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 27 16 3 4 7 27 8 13 28 11 12 20 40 9 10 11 14 12 15 16 17 18 19 21 29 22 30 23 24 31 25 32 26 33 25 26 23 34 24 35 38 39 36 37 41 42 43 1.733 1.451 1.4494 1.7222 1.7788 1.4213 1.4012 1.0159 1.3469 1.3471 1.4277 1.0289 1.3986 1.3985 1.4051 1.4057 1.4051 1.4058 1.3924 1.3923 1.3993 1.3995 1.3916 1.0869 1.3917 1.0868 1.3971 1.397 1.0885 1.3948 1.0873 1.3949 1.0869 1.395 1.395 1.389 1.0856 1.389 1.0856 1.0871 1.0861 1.0868 1.0869 1.0916 1.0924 1.0911 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 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 A74 A75 A76 3 3 3 4 4 7 8 8 13 11 2 2 20 5 5 9 8 8 11 8 8 12 6 6 9 6 6 10 5 5 18 9 9 21 10 10 22 1 1 11 12 12 24 13 13 25 13 13 26 7 7 25 14 14 23 15 15 24 16 16 21 17 17 22 18 18 20 19 19 20 2 2 2 41 41 42 2 2 2 2 2 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 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 27 27 27 4 7 27 7 27 27 13 28 28 12 20 40 40 9 10 10 11 14 14 12 15 15 9 16 16 10 17 17 18 19 19 21 29 29 22 30 30 11 23 23 24 31 31 25 32 32 26 33 33 25 26 26 23 34 34 24 35 35 21 38 38 22 39 39 20 36 36 20 37 37 41 42 43 42 43 43 120.5514 108.4257 106.8618 110.9437 107.8701 100.176 132.3021 112.7031 114.9943 120.0936 118.2 115.093 113.9043 119.7197 119.7113 120.569 117.7701 121.7772 120.4527 117.7804 121.7745 120.4451 121.8987 120.0632 118.0381 121.8882 120.0632 118.0486 120.3429 120.31 119.347 120.3817 122.0173 117.6004 120.3778 122.0328 117.5888 120.7402 117.5997 121.6601 121.6582 119.766 118.5758 120.3285 120.5072 119.164 120.3364 121.2866 118.377 120.046 119.9585 119.9954 119.5034 120.2354 120.2612 119.5069 120.2479 120.2451 119.964 120.9132 119.1229 119.9634 119.9365 120.1002 120.0047 119.1259 120.8648 119.9879 119.3816 120.6304 109.0458 107.8713 109.3537 109.7139 111.1974 109.5921 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 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3 3 4 4 27 27 3 3 3 4 4 4 7 7 7 13 13 28 28 8 8 28 28 12 12 11 11 2 2 40 40 5 5 10 10 5 5 9 9 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 6 6 9 9 6 6 10 10 5 5 19 19 5 5 18 18 9 9 29 29 10 10 30 30 1 1 11 11 12 12 31 31 13 13 32 32 13 13 33 33 7 7 26 26 7 7 25 25 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 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 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 7 7 27 27 27 27 27 27 27 27 27 8 8 8 8 13 13 13 13 11 11 12 12 20 20 20 20 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 20 40 20 40 20 40 41 42 43 41 42 43 41 42 43 9 10 9 10 18 19 18 19 9 16 10 17 25 26 25 26 11 14 11 14 12 15 12 15 6 16 6 16 21 29 21 29 6 17 6 17 22 30 22 30 1 23 1 23 24 31 24 31 25 32 25 32 26 33 26 33 23 34 23 34 24 35 24 35 21 38 21 38 22 39 22 39 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 37 16 38 16 38 17 39 17 39 -169.0283 51.6136 -34.5058 -173.8639 79.2299 -60.1282 -55.8311 63.2642 -177.6132 173.1891 -67.7157 51.4069 57.1207 176.2159 -64.6615 90.1398 -89.953 -89.5583 90.3489 179.9508 0.0079 -0.3565 179.7007 -0.0002 -179.9935 -0.0049 179.9961 70.6389 -109.3288 -149.5418 30.4905 179.9119 -0.094 0.0054 179.9996 -179.9166 0.0979 -0.0102 -179.9957 -0.0001 179.9933 -179.9943 -0.0009 -179.9905 0.297 0.0035 -179.709 0.0101 -179.991 179.9957 -0.0053 179.9913 -0.3061 0.0062 179.7089 0.0638 179.9918 -179.9297 -0.0017 -179.9987 0.0064 0.0023 -179.9926 -179.9301 -0.1332 0.0132 179.8102 179.9335 -0.0751 -0.0099 179.9815 -0.0034 -179.9416 179.7215 -0.2166 -0.0039 179.9341 -179.7194 0.2185 179.9319 -0.0672 0.0018 -179.9973 -0.0001 -179.9797 179.9949 0.0153 -0.0138 179.2148 -179.8135 -0.5849 0.0071 179.9108 -179.9845 -0.0808 -179.9568 0.8282 0.0109 -179.2041 179.9602 0.0577 -0.0075 -179.91 0.0008 180.0 179.939 -0.0619 0.0008 179.9804 -179.9371 0.0424 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|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-06 243 258 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= 20503 NPrTT= 103898 LenC2= 16312 LenP2D= 49970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.19D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00512 0.00638 0.01277 0.01534 0.01854 0.01953 0.01974 0.02023 0.02039 0.02071 0.02076 0.02101 0.02111 0.02114 0.02121 0.02124 0.02133 0.02136 0.02150 0.02154 0.02155 0.02158 0.02164 0.02169 0.02184 0.02185 0.02195 0.02204 0.02215 0.02222 0.02243 0.02275 0.02300 0.02382 0.03885 0.06436 0.06651 0.07877 0.08615 0.09735 0.13217 0.13627 0.15352 0.15645 0.15885 0.15942 0.15977 0.15996 0.15996 0.15998 0.16001 0.16007 0.16010 0.16021 0.16066 0.16105 0.16318 0.18439 0.21178 0.21931 0.22000 0.22105 0.22350 0.22674 0.22845 0.23559 0.23794 0.24084 0.24478 0.24708 0.24904 0.24988 0.25116 0.25143 0.25307 0.26019 0.26784 0.31643 0.34049 0.34547 0.34642 0.34704 0.34989 0.35129 0.35142 0.35174 0.35181 0.35207 0.35255 0.35292 0.35327 0.35393 0.35805 0.39115 0.39336 0.41514 0.42091 0.42112 0.42238 0.42321 0.42656 0.43613 0.44734 0.44860 0.45115 0.45184 0.45624 0.45653 0.45883 0.46225 0.46463 0.46517 0.46560 0.46925 0.46971 0.47088 0.50136 0.50679 0.54222 0.54837 0.59197 0.94129 RFO step: Lambda=-7.94263400D-08. 1 2 0.00072206 0.00000058 0.00000059 0.00000018 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 R46 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 A74 A75 A76 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.42057 3.07195 3.07083 3.83455 3.65382 2.67876 2.66644 1.93252 2.57530 2.58976 2.67373 1.96445 2.71101 2.70592 2.76581 2.71665 2.75930 2.71868 2.73255 2.71979 2.69686 2.69299 2.63113 2.06947 2.63128 2.06567 2.62453 2.62827 2.06732 2.64799 2.07285 2.65282 2.06642 2.69861 2.69809 2.70834 2.06876 2.71579 2.06983 2.06676 2.06976 2.06666 2.07459 2.07592 2.07660 2.07610 2.13186 1.85437 1.88320 1.84607 1.85086 1.88675 2.23880 2.01998 2.01246 2.06105 1.99079 1.77754 1.98828 2.06650 2.12990 2.08503 2.05536 2.14285 2.08483 2.05139 2.16308 2.06767 2.15318 2.08573 2.04416 2.15794 2.04633 2.07835 2.06924 2.13653 2.07691 2.10654 2.09355 2.08246 2.10698 2.08718 2.08898 2.07257 2.07568 2.13494 2.10744 2.04052 2.13506 2.10975 2.08687 2.08627 2.09432 2.09571 2.09289 2.06177 2.15248 2.06875 2.10741 2.09988 2.07580 2.10701 2.09032 2.08581 2.08707 2.09624 2.09975 2.09669 2.09922 2.08709 2.10084 2.11214 2.07014 2.11489 2.08197 2.08618 1.86102 1.83140 1.86144 1.96138 1.97645 1.96006 2.92282 0.77279 -1.07112 3.06203 0.90522 -1.24480 -0.79684 1.28705 -2.91356 -3.10823 -1.02434 1.05824 1.20180 -2.99749 -0.91492 2.26182 -0.94367 -0.70500 2.37270 2.96987 -0.20646 -0.34586 2.76099 -0.04303 3.11564 -0.01707 -3.12223 1.27048 -1.89215 -2.98184 0.13872 3.07288 -0.08656 -0.00651 3.11724 -3.12408 -0.03249 -0.04704 3.04455 0.05507 -3.10322 -3.06929 0.05560 3.11134 -0.06862 -0.04839 3.05484 0.06219 -3.11647 -3.03221 0.07232 3.13815 -0.01414 -0.05389 3.07701 -0.03795 3.10117 3.11966 -0.02440 3.06710 -0.05500 -0.03979 3.12130 3.12918 -0.03871 0.02112 3.13642 -3.10313 0.01361 0.00358 3.12031 0.00765 3.13427 -3.09582 0.03080 0.00174 3.13368 -3.12915 0.00279 3.12360 -0.00078 -0.01551 -3.13989 -0.01285 -3.13366 3.10818 -0.01264 -0.01209 3.11617 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0.00008 -0.00005 0.00004 -0.00009 0.00013 -0.00017 -0.00003 -0.00075 0.00030 0.00008 0.00002 0.00001 -0.00003 -0.00002 0.00004 -0.00004 0.00001 -0.00008 -0.00005 0.00005 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00007 -0.00003 0.00000 -0.00003 0.00001 -0.00006 -0.00004 0.00000 -0.00003 0.00000 0.00005 0.00001 0.00004 -0.00006 0.00006 -0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00020 -0.00007 0.00020 -0.00034 -0.00020 0.00023 -0.00002 -0.00015 0.00001 0.00000 0.00008 0.00022 -0.00004 0.00011 -0.00014 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00005 0.00007 -0.00002 0.00000 -0.00004 0.00003 -0.00001 -0.00004 0.00005 -0.00005 -0.00001 0.00006 -0.00001 -0.00009 0.00010 0.00002 -0.00005 0.00003 0.00002 0.00005 -0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00006 0.00001 0.00004 -0.00005 -0.00003 0.00008 -0.00005 -0.00001 0.00007 -0.00007 -0.00002 0.00007 -0.00005 -0.00001 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-0.00003 3.42071 3.07179 3.07081 3.83380 3.65412 2.67884 2.66646 1.93252 2.57527 2.58974 2.67377 1.96442 2.71102 2.70584 2.76577 2.71670 2.75929 2.71868 2.73257 2.71983 2.69690 2.69292 2.63109 2.06948 2.63125 2.06568 2.62447 2.62823 2.06733 2.64796 2.07284 2.65287 2.06643 2.69865 2.69803 2.70840 2.06876 2.71584 2.06982 2.06675 2.06976 2.06664 2.07458 2.07591 2.07657 2.07611 2.13206 1.85430 1.88340 1.84573 1.85066 1.88698 2.23878 2.01983 2.01247 2.06106 1.99087 1.77776 1.98825 2.06661 2.12976 2.08504 2.05535 2.14286 2.08484 2.05139 2.16308 2.06767 2.15318 2.08576 2.04412 2.15793 2.04633 2.07836 2.06919 2.13660 2.07689 2.10654 2.09351 2.08250 2.10697 2.08714 2.08903 2.07252 2.07567 2.13500 2.10743 2.04043 2.13516 2.10977 2.08682 2.08630 2.09433 2.09576 2.09282 2.06177 2.15247 2.06876 2.10740 2.09995 2.07574 2.10703 2.09036 2.08576 2.08704 2.09632 2.09969 2.09668 2.09929 2.08702 2.10081 2.11220 2.07009 2.11489 2.08191 2.08624 1.86097 1.83133 1.86126 1.96160 1.97647 1.96009 2.92276 0.77259 -1.07119 3.06182 0.90487 -1.24531 -0.79480 1.28928 -2.91142 -3.10643 -1.02235 1.06014 1.20398 -2.99512 -0.91263 2.26118 -0.94458 -0.70447 2.37295 2.97034 -0.20596 -0.34656 2.76031 -0.04306 3.11552 -0.01710 -3.12237 1.27064 -1.89199 -2.98136 0.13920 3.07245 -0.08695 -0.00666 3.11713 -3.12370 -0.03217 -0.04694 3.04459 0.05519 -3.10301 -3.06921 0.05578 3.11121 -0.06882 -0.04847 3.05467 0.06218 -3.11636 -3.03217 0.07247 3.13809 -0.01417 -0.05399 3.07693 -0.03802 3.10111 3.11950 -0.02455 3.06711 -0.05495 -0.03988 3.12124 3.12916 -0.03874 0.02107 3.13636 -3.10322 0.01348 0.00351 3.12021 0.00760 3.13420 -3.09578 0.03081 0.00174 3.13370 -3.12917 0.00279 3.12363 -0.00076 -0.01550 -3.13989 -0.01285 -3.13359 3.10813 -0.01261 -0.01198 3.11622 -3.12728 0.00092 -0.03735 3.12259 3.12910 0.00585 3.10048 -0.02804 -0.02110 3.13356 -3.07447 0.04873 0.04600 -3.11398 0.02482 -3.13400 -3.10198 0.02238 0.03286 -3.12944 -3.09912 0.02177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000012 0.004543 0.000722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.947209e-07 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 R46 1 2 2 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 27 16 3 4 7 27 8 13 28 11 12 20 40 9 10 11 14 12 15 16 17 18 19 21 29 22 30 23 24 31 25 32 26 33 25 26 23 34 24 35 38 39 36 37 41 42 43 1.8101 1.6256 1.625 2.0292 1.9335 1.4175 1.411 1.0226 1.3628 1.3704 1.4149 1.0395 1.4346 1.4319 1.4636 1.4376 1.4602 1.4387 1.446 1.4393 1.4271 1.4251 1.3923 1.0951 1.3924 1.0931 1.3888 1.3908 1.094 1.4013 1.0969 1.4038 1.0935 1.428 1.4278 1.4332 1.0947 1.4371 1.0953 1.0937 1.0953 1.0936 1.0978 1.0985 1.0989 1.0986 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 A74 A75 A76 3 3 3 4 4 7 8 8 13 11 2 2 20 5 5 9 8 8 11 8 8 12 6 6 9 6 6 10 5 5 18 9 9 21 10 10 22 1 1 11 12 12 24 13 13 25 13 13 26 7 7 25 14 14 23 15 15 24 16 16 21 17 17 22 18 18 20 19 19 20 2 2 2 41 41 42 2 2 2 2 2 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 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 27 27 27 4 7 27 7 27 27 13 28 28 12 20 40 40 9 10 10 11 14 14 12 15 15 9 16 16 10 17 17 18 19 19 21 29 29 22 30 30 11 23 23 24 31 31 25 32 32 26 33 33 25 26 26 23 34 34 24 35 35 21 38 38 22 39 39 20 36 36 20 37 37 41 42 43 42 43 43 122.1468 106.2475 107.8996 105.7721 106.0467 108.1029 128.2739 115.7361 115.3053 118.0896 114.0637 101.8455 113.9203 118.4018 122.0344 119.4636 117.7637 122.7764 119.4522 117.5357 123.9356 118.4687 123.3682 119.5034 117.1215 123.6409 117.2459 119.0809 118.5588 122.4139 118.9979 120.696 119.9516 119.3164 120.7208 119.5864 119.6899 118.7493 118.9276 122.3229 120.7472 116.9131 122.3298 120.8797 119.5688 119.5345 119.9955 120.0755 119.9137 118.1305 123.3281 118.5307 120.7456 120.3145 118.9344 120.7229 119.7666 119.5082 119.5805 120.1056 120.3065 120.1316 120.2765 119.5813 120.369 121.0165 118.6102 121.1745 119.2879 119.5293 106.6288 104.9317 106.6525 112.379 113.2423 112.3031 -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|-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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3 3 4 4 27 27 3 3 3 4 4 4 7 7 7 13 13 28 28 8 8 28 28 12 12 11 11 2 2 40 40 5 5 10 10 5 5 9 9 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 6 6 9 9 6 6 10 10 5 5 19 19 5 5 18 18 9 9 29 29 10 10 30 30 1 1 11 11 12 12 31 31 13 13 32 32 13 13 33 33 7 7 26 26 7 7 25 25 14 14 34 34 15 15 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 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 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 7 7 7 7 7 7 27 27 27 27 27 27 27 27 27 8 8 8 8 13 13 13 13 11 11 12 12 20 20 20 20 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 20 40 20 40 20 40 41 42 43 41 42 43 41 42 43 9 10 9 10 18 19 18 19 9 16 10 17 25 26 25 26 11 14 11 14 12 15 12 15 6 16 6 16 21 29 21 29 6 17 6 17 22 30 22 30 1 23 1 23 24 31 24 31 25 32 25 32 26 33 26 33 23 34 23 34 24 35 24 35 21 38 21 38 22 39 22 39 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 37 16 38 16 38 17 39 17 167.465 44.2774 -61.3709 175.4415 51.8656 -71.322 -45.6558 73.7426 -166.9348 -178.0885 -58.6902 60.6325 68.8582 -171.7435 -52.4208 129.5927 -54.0682 -40.3935 135.9456 170.1613 -11.8295 -19.8163 158.1929 -2.4653 178.513 -0.978 -178.8906 72.793 -108.4124 -170.8468 7.9478 176.0629 -4.9594 -0.3727 178.605 -178.9965 -1.8617 -2.6952 174.4396 3.1554 -177.8013 -175.8575 3.1858 178.2664 -3.9318 -2.7725 175.0293 3.5633 -178.5603 -173.7327 4.1437 179.8025 -0.8101 -3.0876 176.2998 -2.1744 177.6837 178.7436 -1.3983 175.7319 -3.1513 -2.2796 178.8372 179.2887 -2.2177 1.2101 179.7037 -177.796 0.7796 0.2049 178.7804 0.4384 179.5803 -177.3772 1.7647 0.0998 179.5466 -179.2869 0.1599 178.969 -0.0446 -0.8889 -179.9025 -0.736 -179.5455 178.0855 -0.724 -0.6927 178.5436 -179.1868 0.0495 -2.1469 178.9079 179.2752 0.33 177.6473 -1.6072 -1.2063 179.5392 -176.1506 2.7921 2.6395 -178.4179 1.4174 -179.571 -177.7362 1.2754 1.8793 -179.3029 -177.5689 -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|-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 0 381.7508999999997 AuxInfo=1/0/N:27,22,24,21,15,14,23,17,18,19,25,26,13,20,10,9,16,12,8,11,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s1s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s14;s15;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.581140 0.000000 12.957595 1.451050 0.000000 11.392748 1.449431 2.518840 0.000000 6.412036 6.618059 7.958106 6.275317 0.000000 2.970665 10.042431 11.374307 9.938647 4.191376 0.000000 10.858450 1.722173 2.578980 2.617488 5.627824 9.000465 0.000000 5.121295 7.693904 9.042989 7.454891 1.421268 2.770109 6.667413 0.000000 4.010858 8.136710 9.540818 7.831336 2.438675 2.405982 7.325598 1.398632 0.000000 5.265770 8.550297 9.819437 8.456725 2.438482 2.405952 7.322094 1.398528 2.429327 0.000000 2.721908 9.347378 10.732139 9.129403 3.707354 1.346947 8.491748 2.400370 1.405102 2.764839 0.000000 4.312153 9.695576 10.970914 9.650552 3.707289 1.347064 8.488816 2.400402 2.765002 1.405092 2.334181 0.000000 7.369663 5.263792 6.579895 5.035244 1.401154 5.238677 4.226670 2.581441 3.450344 3.448955 4.728056 4.727103 0.000000 4.504205 7.649341 9.091756 7.182710 2.843791 3.681399 7.123313 2.450108 1.405734 3.725524 2.439788 4.170160 3.575171 0.000000 6.615834 8.510694 9.671549 8.493323 2.843494 3.681440 7.115986 2.450058 3.725601 1.405817 4.170079 2.439759 3.572462 4.899963 0.000000 1.732963 10.007748 11.410605 9.740922 4.836921 2.373222 9.330705 3.665357 2.398429 4.157214 1.392417 3.608001 5.772717 2.772137 5.562493 0.000000 5.074203 10.660109 11.863367 10.713848 4.836778 2.373246 9.325290 3.665339 4.157290 2.398477 3.607894 1.392328 5.771109 5.562485 2.772189 4.746240 0.000000 8.633389 4.618725 5.875641 4.181526 2.429460 6.546462 3.721922 3.807119 4.651279 4.649886 5.993971 5.992953 1.399318 4.547162 4.544275 6.985967 6.984175 0.000000 7.300493 4.873781 6.144800 4.997930 2.429194 5.280677 3.721192 3.068027 3.752623 3.749853 4.833425 4.831352 1.399473 3.939985 3.934634 5.810124 5.806607 2.415811 0.000000 9.614405 2.707021 3.877250 3.017489 4.200128 7.676124 1.427697 5.262566 5.963710 5.960377 7.163213 7.160531 2.798974 5.824706 5.817774 8.057330 8.052483 2.416058 2.415959 0.000000 3.984496 8.470744 9.908748 7.976418 4.235377 4.168468 8.128281 3.716196 2.427250 4.856339 2.821730 4.996214 4.898489 1.391638 6.133749 2.412386 6.355022 5.818919 5.113031 6.918585 0.000000 7.125739 9.614805 10.693699 9.703717 4.235128 4.168446 8.118849 3.716153 4.856405 2.427317 4.996077 2.821590 4.895626 6.133746 1.391686 6.354984 2.412336 5.815658 5.106982 6.910016 7.282940 0.000000 2.682963 9.622934 11.044740 9.235730 5.058622 3.658988 9.178693 4.185044 2.786658 5.026805 2.435720 4.769797 5.853961 2.402068 6.408955 1.397072 6.012394 6.923427 5.938027 7.960971 1.389014 7.375858 0.000000 6.459508 10.633438 11.746682 10.747585 5.058418 3.658983 9.170402 4.185014 5.026875 2.786731 4.769667 2.435590 5.851582 6.408945 2.402139 6.012367 1.397037 6.920706 5.932854 7.953580 7.375872 1.388999 7.205064 0.000000 9.672028 3.345127 4.522420 3.066111 3.705066 7.652202 2.445112 4.998710 5.782602 5.780121 7.097265 7.095325 2.423773 5.588152 5.582939 8.035101 8.031611 1.394799 2.789557 1.394958 6.765323 6.759028 7.902742 7.897394 0.000000 8.503482 3.689333 4.867005 4.110478 3.705079 6.601949 2.444054 4.461692 5.087913 5.084357 6.148631 6.145781 2.424090 5.106355 5.099159 7.036793 7.031730 2.789852 1.394899 1.394980 6.168720 6.159960 7.055457 7.047854 2.416102 0.000000 10.861441 1.778847 2.601396 2.616774 6.816174 9.672216 2.685637 7.647081 7.840230 8.550678 8.910323 9.517456 5.546514 7.277178 8.743234 9.389750 10.531724 5.306917 4.840925 3.342969 7.884395 9.852647 8.932459 10.692325 4.291324 3.699440 0.000000 6.838949 7.030374 8.358292 6.514101 1.015853 4.677533 6.126975 2.041187 2.935940 2.941094 4.185135 4.188684 2.048906 3.196803 3.206397 5.262626 5.268318 2.553459 3.311619 4.720204 4.540681 4.550767 5.418009 5.426384 3.942514 4.471252 7.394682 0.000000 5.590027 6.820260 8.269542 6.235969 2.542108 4.584957 6.397691 2.731647 2.185751 4.123611 3.436162 4.853394 3.019579 1.086891 5.083582 3.858582 6.227091 3.747093 3.574330 5.117768 2.125919 6.416762 3.372022 6.901732 4.749980 4.615016 6.589108 2.781568 0.000000 7.441070 7.798536 8.919833 7.745604 2.542080 4.585100 6.389529 2.731856 4.123924 2.185945 4.853506 3.436201 3.016595 5.083866 1.086841 6.227286 3.858577 3.743765 3.568556 5.109905 6.417018 2.125793 6.901964 3.371943 4.743925 4.607090 8.218589 2.793156 5.033299 0.000000 4.808363 11.585603 12.793223 11.660919 5.808210 2.616909 10.274092 4.547678 4.796907 3.391189 3.960720 2.151372 6.760380 6.174053 3.860515 4.865415 1.088549 8.009694 6.723633 9.019175 6.781496 3.388541 6.223245 2.142769 9.051494 7.936104 11.353927 6.240736 6.950941 4.946651 0.000000 8.938139 5.334651 6.543644 4.673272 2.673043 6.854985 4.589255 4.089035 4.933687 4.931711 6.293011 6.291560 2.164524 4.787976 4.783872 7.277424 7.274848 1.087329 3.406751 3.395727 6.050353 6.045610 7.185913 7.181961 2.146128 3.877094 6.160816 2.357917 3.941042 3.936162 8.309623 0.000000 6.485191 5.716798 6.961642 5.928941 2.685787 4.511675 4.579832 2.779580 3.306232 3.303646 4.153152 4.151160 2.172526 3.712942 3.708274 5.116097 5.112798 3.411405 1.086937 3.389806 4.784020 4.778696 5.392121 5.387425 3.876184 2.137371 5.420872 3.687274 3.650911 3.646299 5.944323 4.321535 0.000000 4.834049 8.367427 9.793835 7.765467 4.878876 5.254008 8.247042 4.599413 3.412256 5.827898 3.907298 6.059217 5.374217 2.153270 7.046863 3.398679 7.427004 6.109238 5.609856 7.127828 1.085569 8.251993 2.151181 8.415998 6.947091 6.512298 7.733189 5.105091 2.441972 7.225747 7.866903 6.301726 5.414002 0.000000 8.209674 9.804259 10.785551 9.941655 4.878865 5.254052 8.235608 4.599579 5.828145 3.412485 6.059203 3.907226 5.371217 7.047072 2.153502 7.427076 3.398587 6.105621 5.603181 7.117634 8.252177 1.085637 8.416128 2.151054 6.939664 6.502116 10.190772 5.116661 7.225720 2.442042 4.284152 6.296274 5.408318 9.188372 0.000000 10.647894 3.262072 4.252754 2.767124 4.572504 8.637411 2.684529 5.930870 6.717594 6.710574 8.064021 8.058409 3.401762 6.444293 6.429493 8.984701 8.974451 2.145265 3.876190 2.163901 7.591081 7.572513 8.788895 8.773020 1.086779 3.406701 4.566305 4.629295 5.528844 5.511337 10.013321 2.453654 4.962881 7.683808 7.660966 0.000000 8.686461 3.859196 4.877389 4.577336 4.575121 6.923161 2.678762 5.112585 5.625579 5.622240 6.527565 6.524762 3.403992 5.682680 5.675957 7.338003 7.332942 3.876730 2.148226 2.161579 6.616765 6.608273 7.386602 7.379044 3.405326 1.086926 3.508907 5.422001 5.316505 5.309354 8.158858 4.964000 2.444779 6.963879 6.953966 4.312625 0.000000 2.823595 10.346047 11.755761 9.939087 6.119664 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AuxInfo=1/0/N:27,22,24,21,15,14,23,17,18,19,25,26,13,20,10,9,16,12,8,11,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s1s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s14;s15;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.627398 0.000000 14.029800 1.625607 0.000000 12.729870 1.625015 2.845074 0.000000 6.561943 6.783862 8.279074 6.641532 0.000000 3.014984 10.410684 11.745460 10.626023 4.301464 0.000000 11.656610 2.029158 2.933581 2.924158 5.678603 9.149894 0.000000 5.287547 7.878773 9.315697 7.901029 1.417537 2.885188 6.686218 0.000000 4.153592 8.765250 10.248706 8.720910 2.449912 2.488665 7.793206 1.434603 0.000000 5.399393 8.404664 9.712359 8.611396 2.492608 2.495456 6.949538 1.431910 2.475737 0.000000 2.808056 10.013525 11.440589 10.082410 3.773849 1.362790 8.958173 2.481210 1.463605 2.821129 0.000000 4.379020 9.682514 10.951828 9.967669 3.795362 1.370441 8.243819 2.472977 2.813591 1.460161 2.343940 0.000000 7.726356 5.447821 6.905605 5.432197 1.411020 5.323219 4.268990 2.545248 3.666818 3.229785 4.936582 4.621350 0.000000 4.640709 8.684750 10.236591 8.460181 2.889319 3.772390 8.018054 2.521455 1.437591 3.812893 2.505580 4.247757 4.022947 0.000000 6.749820 8.029234 9.218367 8.311274 2.987227 3.769569 6.343429 2.533810 3.821037 1.438663 4.251969 2.490887 3.237363 5.051599 0.000000 1.810090 11.020924 12.477783 11.025448 4.930490 2.426741 10.133402 3.784597 2.482478 4.266289 1.446004 3.672468 6.123696 2.830766 5.696065 0.000000 5.114878 10.427555 11.572632 10.844807 4.989633 2.399070 8.830378 3.788034 4.252792 2.499281 3.645996 1.439253 5.623820 5.686209 2.846951 4.825030 0.000000 8.965637 4.745112 6.245158 4.411543 2.439874 6.648633 3.727327 3.793050 4.827218 4.512319 6.183649 5.944221 1.427119 4.922889 4.319050 7.297424 6.910004 0.000000 7.903619 5.095448 6.395791 5.503742 2.485458 5.388236 3.777465 3.063582 4.170748 3.353308 5.214563 4.587445 1.425068 4.707527 3.223689 6.443010 5.397240 2.457502 0.000000 10.307882 2.908727 4.172568 3.386372 4.265945 7.820305 1.414879 5.286945 6.394682 5.629220 7.583075 6.956109 2.855728 6.644041 5.139238 8.762094 7.649023 2.454826 2.466633 0.000000 4.104142 9.824231 11.374386 9.570177 4.279486 4.230890 9.293693 3.785608 2.459437 4.934322 2.869665 5.052491 5.398491 1.392333 6.267733 2.438875 6.447614 6.258713 6.013317 7.945004 0.000000 7.202988 8.924621 9.966640 9.348062 4.378153 4.214618 7.109184 3.793025 4.933154 2.460745 5.042030 2.848111 4.543047 6.263414 1.392413 6.450662 2.450809 5.564704 4.299990 6.056826 7.388427 0.000000 2.763568 10.955250 12.465375 10.818710 5.143423 3.707305 10.295299 4.292690 2.858905 5.126357 2.483429 4.827053 6.326648 2.456201 6.548180 1.388843 6.089596 7.344435 6.789152 8.932855 1.433194 7.476296 0.000000 6.492870 10.091494 11.128208 10.572624 5.221339 3.678801 8.334615 4.292006 5.112565 2.861576 4.801334 2.460205 5.595119 6.535973 2.459435 6.086426 1.390819 6.756863 5.280939 7.266334 7.470219 1.437134 7.282604 0.000000 10.162902 3.484093 4.917304 3.261326 3.730970 7.767722 2.438536 4.994316 6.066636 5.549749 7.384690 6.972199 2.460263 6.164444 5.144211 8.519208 7.806534 1.401257 2.837594 1.428044 7.476983 6.230659 8.574312 7.496025 0.000000 9.236128 3.925999 5.090639 4.612045 3.755582 6.722481 2.502050 4.463571 5.552271 4.662540 6.591259 5.864807 2.449851 5.981717 4.279698 7.793760 6.516933 2.818905 1.403813 1.427770 7.259577 5.150782 8.093483 6.214858 2.454697 0.000000 11.786487 1.933518 2.883259 2.848893 6.643632 9.867354 3.208453 7.562526 8.205167 8.207019 9.375078 9.334196 5.448627 8.000016 8.122069 10.224359 10.175127 5.114296 4.926392 3.521123 8.981146 9.079665 10.069642 10.060745 4.211348 3.949605 0.000000 6.747998 7.077494 8.634028 6.701769 1.022644 4.805656 6.153522 2.077054 2.672472 3.286285 4.073577 4.483687 2.066482 2.690107 3.831448 5.040178 5.738367 2.578436 3.345140 4.770189 4.011603 5.210811 5.032195 6.035291 3.966270 4.495485 6.971030 0.000000 5.734296 7.854903 9.439936 7.511113 2.570916 4.674162 7.325966 2.773926 2.199541 4.194076 3.499381 4.924808 3.510118 1.095118 5.233084 3.924710 6.350485 4.176739 4.353034 5.983078 2.151982 6.549897 3.443973 7.034027 5.386032 5.508651 7.226497 2.164902 0.000000 7.579339 7.217735 8.416692 7.418493 2.682141 4.672900 5.501949 2.787917 4.206460 2.194888 4.933256 3.484081 2.606675 5.232832 1.093104 6.357487 3.939711 3.450403 2.770485 4.310909 6.551186 2.154403 7.042840 3.448571 4.204308 3.681170 7.500595 3.473686 5.187457 0.000000 4.757848 11.404137 12.535841 11.851675 5.927225 2.574021 9.841896 4.637281 4.841257 3.472829 3.933934 2.166475 6.627619 6.233797 3.940327 4.866396 1.093979 7.942431 6.371187 8.669256 6.801981 3.459979 6.219204 2.181415 8.855270 7.488826 11.055062 6.630418 7.014681 5.033054 0.000000 9.096186 5.440360 6.958102 4.803953 2.658646 6.934716 4.600642 4.063818 4.965713 4.908920 6.363153 6.321878 2.187424 4.902611 4.801512 7.390478 7.352583 1.096902 3.451609 3.446304 6.180840 6.078803 7.330137 7.255758 2.163811 3.915803 5.881084 2.379341 4.089505 3.941726 8.370237 0.000000 7.144946 5.961049 7.182406 6.489350 2.740422 4.615723 4.664624 2.777144 3.771455 2.837650 4.579453 3.843153 2.188251 4.510350 2.925697 5.817556 4.608691 3.452097 1.093503 3.454373 5.729291 3.877579 6.309186 4.622366 3.931057 2.167373 5.567835 3.708717 4.398969 2.860038 5.512525 4.360537 0.000000 4.947232 9.979548 11.545633 9.609200 4.937449 5.324424 9.656419 4.679614 3.454484 5.919909 3.963946 6.127916 5.956440 2.162353 7.202686 3.421051 7.532142 6.642346 6.634884 8.354213 1.094742 8.379280 2.184187 8.528066 7.812021 7.789630 9.070891 4.522384 2.481297 7.386699 7.895361 6.479256 6.459520 0.000000 8.290023 8.892673 9.815729 9.358989 5.042939 5.308192 6.969932 4.686120 5.918843 3.452585 6.117286 3.942965 4.987153 7.196944 2.157047 7.533240 3.435302 5.814787 4.698827 6.070404 8.376715 1.095305 8.531437 2.194467 6.297461 5.306147 9.248851 5.854178 7.384486 2.477619 4.361564 6.345848 4.438279 9.338361 0.000000 11.115200 3.323368 4.680161 2.711218 4.615066 8.764517 2.634745 5.944598 6.981515 6.533400 8.338703 7.974640 3.456724 6.972377 6.078475 9.437776 8.804055 2.176888 3.931034 2.175089 8.251086 7.134516 9.416023 8.446956 1.093628 3.440938 4.415074 4.681478 6.114785 5.080816 9.864640 2.505561 5.024493 8.496249 7.115756 0.000000 9.563697 4.111098 5.007970 5.120598 4.644605 7.062568 2.756086 5.135822 6.166156 5.158585 7.052748 6.194067 3.441385 6.670910 4.749401 8.239808 6.692365 3.916643 2.164201 2.188342 7.884315 5.404774 8.614256 6.347794 3.451080 1.097827 3.961306 5.456445 6.291807 4.308787 7.597915 5.013543 2.486217 8.443243 5.512646 4.348615 0.000000 2.884443 11.869006 13.379038 11.705564 6.211442 4.581603 11.298062 5.386227 3.952533 6.190938 3.471010 5.791715 7.382974 3.443312 7.618086 2.156111 6.980492 8.363601 7.836999 9.950389 2.198213 8.504371 1.093680 8.228137 9.584426 9.117387 10.899186 6.046328 4.340725 8.132119 6.992830 8.313500 7.345717 2.514866 9.569898 10.402443 9.614102 0.000000 7.190760 10.851302 11.790927 11.409218 6.293096 4.557727 9.031977 5.387213 6.179697 3.956646 5.768512 3.455550 6.596264 7.609379 3.442658 6.982890 2.161026 7.714206 6.200636 8.059613 8.502873 2.195236 8.233251 1.095271 8.367380 7.014874 10.871930 7.108594 8.126396 4.340543 2.528196 8.231975 5.539318 9.571281 2.517400 9.294824 7.045086 9.137785 0.000000 11.854833 2.462548 2.910836 3.722622 6.204796 9.310737 1.039544 7.055687 8.168113 7.172610 9.227022 8.370283 4.805352 8.494390 6.521693 10.420438 8.836674 4.512770 4.026719 2.067675 9.752849 7.137360 10.666477 8.290437 3.339221 2.636190 3.361494 6.797490 7.888722 5.781461 9.808510 5.466905 4.737641 10.169247 6.954370 3.655702 2.457319 11.667857 8.907219 0.000000 11.915666 2.482120 2.962014 3.755910 7.073777 9.955087 3.413000 7.850206 8.515579 8.349848 9.575596 9.388505 5.860708 8.437899 8.222682 10.449983 10.119723 5.720279 5.085875 3.844387 9.412038 9.057619 10.395768 9.969246 4.815367 4.011959 1.098530 7.529652 7.767389 7.680503 10.958939 6.596426 5.577535 9.577330 9.199506 5.137475 3.718848 11.227688 10.711960 3.221442 0.000000 12.460640 2.457843 3.158951 2.991598 7.421470 10.701099 4.123958 8.378350 8.918441 9.123873 10.115799 10.246282 6.295647 8.564114 9.108205 10.871114 11.148325 5.862278 5.899942 4.488512 9.453224 10.112531 10.596199 11.087332 4.987639 5.001105 1.098889 7.641915 7.735308 8.476753 12.015032 6.506750 6.544521 9.422783 10.304061 5.034472 5.053955 11.364764 11.921413 4.336774 1.825797 0.000000 10.756076 2.482524 3.771516 3.035000 5.661407 8.895552 3.261826 6.569735 7.151517 7.303334 8.342419 8.425055 4.548931 6.906756 7.337517 9.166315 9.347890 4.317789 4.119149 3.108300 7.885850 8.379040 8.986782 9.326785 3.645833 3.372767 1.098624 5.966081 6.132461 6.756155 10.220833 5.078504 4.754538 7.983730 8.645829 4.023301 3.570544 9.820603 10.195102 3.565012 1.834736 1.825065 0.000000 0.3207420 0.0672342 0.0594617 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= 296 297 297 297 297 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 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= 20503 NPrTT= 103898 LenC2= 16095 LenP2D= 49107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.39D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 290 290 290 290 290 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1942.01616205328 -1942.04762620099 -0.031464147704 -1942.53496258248 -0.487336381496 -1942.61812299025 -0.083160407767 -1942.71546927712 -0.097346286869 -1942.72389922761 -0.008429950493 -1942.72520777641 -0.001308548797 -1942.72550966626 -0.000301889855 -1942.72554533468 -0.000035668414 -1942.72555081383 -0.000005479152 -1942.72544746190 0.000103351927 -1942.72545762779 -0.000010165885 -1942.72544522086 0.000012406925 -1942.72545912172 -0.000013900858 -1942.72545973747 -0.000000615752 -1942.72545974752 -0.000000010044 -1942.72545974838 -0.000000000862 -1942.72545974841 -0.000000000025 -1942.72545974844 -0.000000000029 -1942.72545975 19 1.938045164232e+03 -9.754462391311e+03 3.278750661586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 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. 1.14986352e+00 1.86184155e-01 4.18263454e-01 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 17 16 8 8 7 7 7 6 6 6 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 1 0.031794404 -0.002858716 0.016088559 0.078912025 0.005746814 0.089730039 -0.161832027 0.056851770 0.044019198 0.035567028 -0.063641136 -0.162197584 -0.003012946 0.002105689 -0.024286480 0.025759978 -0.004648031 0.013604632 0.029506911 0.037013277 0.003414857 -0.022789700 0.003475134 0.004648684 -0.025366194 0.001400228 -0.012577553 -0.026418583 0.000875262 -0.013084353 0.016502000 0.021794190 0.008429438 0.009722366 -0.014167772 0.003544546 0.025684131 -0.003568651 0.005209302 -0.014496847 -0.023995267 -0.008773349 -0.006917403 0.028626814 -0.002682788 -0.009333767 -0.040969247 -0.006434320 0.026170400 0.032699540 0.014798777 -0.006962185 0.001012752 -0.010832085 0.001950279 -0.000059358 0.017703652 -0.017068710 0.004536281 0.005344762 -0.023702112 0.009764242 -0.011830031 -0.027044651 0.001632210 -0.013897209 0.024556549 -0.001898635 0.012627869 0.028424093 -0.011581136 0.014236048 0.000237170 0.001981346 -0.014408158 0.008598346 -0.002914821 0.004854727 0.010958316 -0.033944384 0.027765268 -0.002356925 0.000757134 -0.007507565 -0.003952515 0.006435340 -0.001029932 -0.005366767 -0.005198359 -0.002181599 0.002978481 -0.004923303 0.001236458 0.001709913 0.000364468 -0.006155734 0.006216910 -0.000374189 0.001142209 -0.002978854 -0.004808088 -0.001746325 -0.002902266 0.005705693 -0.001231311 -0.004812590 0.000494261 -0.000602832 -0.001654694 -0.000564444 0.006822576 0.005048860 -0.002849572 0.002421109 0.004303521 0.003918572 0.002365917 -0.008021422 -0.000415093 -0.003271457 -0.000335677 0.001831432 0.004649040 -0.002932678 -0.005127437 0.000489424 0.005657829 -0.000514812 -0.000416425 0.162197584 0.027756277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1942.82237391576 -1942.82239450965 -0.000020593889 -1942.82238607011 0.000008439542 -1942.82239507478 -0.000009004675 -1942.82239538752 -0.000000312734 -1942.82239541197 -0.000000024455 -1942.82239543433 -0.000000022354 -1942.82239543492 -0.000000000596 -1942.82239543500 -0.000000000076 -1942.82239543498 0.000000000020 -1942.82239543 10 1.935165616819e+03 -9.598789453143e+03 3.202919487261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 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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-9.955381 -9.949434 -9.944121 -9.936985 -9.935516 -9.934709 -9.934216 -9.932047 -9.931924 -9.928201 -9.927427 -9.926478 -9.926134 -9.919924 -9.183898 -7.880017 -7.009921 -6.996192 -6.995026 -5.900213 -5.897878 -5.896928 -0.971476 -0.908185 -0.883586 -0.883455 -0.854150 -0.813878 -0.792709 -0.782256 -0.771074 -0.737811 -0.713633 -0.705892 -0.701218 -0.698833 -0.676952 -0.667480 -0.621389 -0.599615 -0.596233 -0.588345 -0.575458 -0.550870 -0.544878 -0.526161 -0.518240 -0.495989 -0.494964 -0.481358 -0.461823 -0.445742 -0.443626 -0.436700 -0.433362 -0.429687 -0.428020 -0.420792 -0.413842 -0.406279 -0.403401 -0.403065 -0.397958 -0.396221 -0.393668 -0.385768 -0.372990 -0.368527 -0.361925 -0.354013 -0.346341 -0.336433 -0.331806 -0.326975 -0.324330 -0.306460 -0.305622 -0.283992 -0.268122 -0.262923 -0.255701 -0.248649 -0.247277 -0.245929 -0.243971 -0.241677 -0.239374 -0.217768 -0.208810 -0.190690 -0.128005 -0.117807 -0.071336 -0.065122 -0.053248 -0.050875 -0.035040 -0.022281 -0.021161 -0.014446 -0.006789 0.018802 0.031707 0.051016 0.070973 0.072255 0.080194 0.087870 0.091324 0.095378 0.115715 0.117903 0.121242 0.122387 0.124588 0.129959 0.136273 0.137728 0.142970 0.143546 0.147986 0.152615 0.157891 0.163188 0.184765 0.191665 0.197091 0.202064 0.203016 0.205557 0.210807 0.219181 0.221798 0.226617 0.228526 0.231956 0.239990 0.241438 0.254105 0.255728 0.264348 0.268818 0.273271 0.284002 0.291005 0.294413 0.299394 0.305196 0.314121 0.316506 0.322957 0.329671 0.333621 0.335906 0.339638 0.346968 0.350222 0.352840 0.354695 0.357957 0.359828 0.363839 0.367540 0.371616 0.375167 0.379833 0.382411 0.386359 0.391637 0.395495 0.399222 0.404006 0.407154 0.417717 0.419933 0.425421 0.433907 0.437484 0.443618 0.453921 0.458203 0.462881 0.468597 0.482988 0.486977 0.496648 0.507860 0.515403 0.525796 0.533029 0.539376 0.552991 0.558407 0.559718 0.569959 0.575191 0.593499 0.595353 0.603651 0.613554 0.618673 0.620071 0.627667 0.630629 0.637348 0.641521 0.655171 0.662273 0.670541 0.675408 0.686321 0.697965 0.699823 0.719010 0.721337 0.725808 0.736904 0.740604 0.755940 0.764799 0.792478 0.803830 0.812036 0.827261 0.831047 0.846291 0.861155 0.880040 0.892417 0.904173 0.914102 0.924056 0.928311 0.934518 0.942643 0.948062 0.958316 0.972046 0.976043 0.991012 1.003620 1.006725 1.014388 1.026405 1.032078 1.050574 1.079725 1.084997 1.106343 1.125210 1.131698 1.142425 1.159553 1.171118 1.187920 1.201400 1.221284 1.232359 1.245044 1.265527 1.324665 1.342610 1.368540 1.429562 1.435518 1.460161 1.488302 1.497654 1.530381 1.557184 5.065001 5.073378 5.091329 5.877411 5.911837 5.919705 7.271748 8.854679 22.238551 22.305158 22.431644 22.495591 22.499759 22.524617 22.536717 22.549631 22.559488 22.588628 22.603882 22.618107 22.665580 22.666780 22.674859 22.696216 22.739086 22.750895 22.756654 22.779309 31.489699 31.531864 31.565674 41.403273 41.427852 191.490553 217.761351 137.016866 121.098054 29.119286 29.119170 22.045109 22.047290 22.044928 15.954725 15.956848 15.954911 15.953039 15.956171 15.953426 15.954464 15.952652 15.952647 15.954747 15.955194 15.954472 15.954556 15.954289 15.954384 15.954550 15.955244 15.955536 15.954111 15.953883 21.398347 18.405731 20.478891 20.497383 20.498565 17.467490 17.474406 17.476640 2.606968 1.816840 2.589167 2.112073 1.851880 1.842032 1.662132 1.761047 2.009486 1.785886 1.799412 1.615935 1.708902 1.766926 1.887841 1.803998 1.662892 1.615702 2.178165 1.569157 1.826133 1.599062 1.619213 1.521160 1.294989 1.374019 1.316746 1.524591 1.561443 1.616698 1.340871 1.395798 1.432446 1.441149 1.657797 1.382326 1.420772 1.407334 1.428886 1.243746 1.495813 1.383022 1.220866 2.225796 1.610434 1.284872 1.367856 1.065361 1.666273 1.383779 1.407173 1.387572 1.472302 1.295359 1.423642 1.509799 2.361967 2.001384 1.322969 1.642475 1.331482 2.046146 2.181926 2.154410 1.749243 1.986842 1.526256 1.748159 2.235238 2.042921 1.474489 1.426287 1.931280 2.463238 1.852210 1.761581 2.653886 2.684567 1.640771 2.766147 1.399976 1.249685 1.557955 1.593846 1.435667 1.293237 1.367083 1.387798 1.560672 1.547094 1.234618 1.375439 1.440780 1.181829 1.256630 1.180134 1.348419 1.339944 1.716700 1.634689 1.433203 1.632882 1.444202 1.367124 1.455804 1.373396 1.554044 1.427047 1.208625 1.785342 1.295932 1.346248 1.689827 1.430563 1.614380 1.398269 1.580832 1.519422 1.352741 1.515065 1.759698 1.584895 1.463867 1.609112 1.446219 1.682500 1.699912 1.548538 1.987029 1.615897 1.573648 1.866773 1.673861 1.991919 1.842247 1.625309 1.631025 2.019758 1.586664 1.701576 1.787078 1.854909 1.889460 1.779139 1.963817 1.772499 1.906217 1.814931 2.058995 2.225025 2.235922 2.059939 1.814762 2.114602 1.879269 2.103100 2.097546 1.893992 2.244096 2.156037 2.094314 2.165431 2.429299 1.924137 2.444343 2.690444 2.202051 2.385973 2.167824 2.306213 2.201725 2.145697 2.440841 2.398235 2.723240 2.824864 2.854451 2.172811 2.524095 2.263082 2.277529 2.611533 2.383359 2.387638 2.767101 2.670564 2.630137 2.670339 2.524408 2.455088 2.527667 2.804159 2.355111 2.453470 2.473353 2.498645 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1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22401 0.97483 1.00971 1.09382 0.91840 1.78418 1.80395 1.79922 0.22883 0.22699 0.22792 0.68630 0.94134 0.87461 0.60958 0.95537 0.90783 0.74111 1.22727 0.97863 1.00511 1.16109 0.57112 1.79716 1.79655 1.79595 0.20960 0.20995 0.20884 0.69424 0.68602 0.69065 0.44117 0.47810 0.32252 1.13289 0.85889 0.98110 1.01968 0.96721 1.15535 1.13038 0.36048 0.47100 0.46278 1.13287 0.85891 0.97979 1.02020 1.20553 1.16302 0.88922 0.49373 0.47511 0.31596 1.15904 0.83119 0.80823 0.77759 0.95629 1.14746 1.02984 0.12150 0.41269 0.26049 1.15976 0.83022 0.88671 0.77721 1.10366 0.91621 0.90187 0.26137 -0.09690 0.25303 1.15986 0.83029 0.87020 0.91513 0.94116 0.89898 1.05166 0.20592 0.34719 0.28499 1.17434 0.81381 0.75620 0.36564 0.82065 0.94277 0.80897 0.03531 -0.09960 0.15290 1.17431 0.81376 0.74873 0.48366 0.89328 0.91036 0.81456 -0.15605 -0.12440 0.17183 1.17431 0.81377 0.75053 0.44786 0.88333 0.90912 0.82737 -0.07235 -0.10430 0.13093 1.17434 0.81376 0.76233 0.38095 0.88654 0.88861 0.81409 0.08394 -0.01149 0.21072 1.17438 0.81378 0.76601 0.41289 0.87556 0.89516 0.80751 0.15435 0.02431 0.17508 1.17441 0.81406 0.76515 0.33515 0.83369 0.80311 0.92726 -0.08227 0.17693 -0.19561 1.17434 0.81403 0.74823 0.55328 0.92416 0.90272 0.79687 0.18814 0.05516 0.24998 1.17436 0.81397 0.75239 0.54708 0.91020 0.90266 0.80696 0.18575 0.01427 0.22623 1.17449 0.81380 0.74300 0.72858 0.76892 0.94782 0.81605 -0.01465 0.05459 0.19670 1.17440 0.81398 0.75660 0.55273 0.91093 0.90621 0.79050 0.17544 0.01055 0.21457 1.17433 0.81409 0.74559 0.56230 0.90542 0.80766 0.91822 0.09339 0.25566 0.16955 1.17433 0.81406 0.75024 0.51959 0.93171 0.80369 0.89687 0.11490 0.23217 0.08134 1.17436 0.81411 0.75891 0.36590 0.83368 0.82973 0.91801 -0.05941 0.18121 -0.10199 1.17440 0.81411 0.75437 0.54124 0.88776 0.93666 0.78126 0.02347 0.12194 0.21582 1.17441 0.81410 0.75449 0.55115 0.87704 0.93884 0.78646 0.05686 0.13274 0.17438 1.17438 0.81406 0.75318 0.54937 0.90165 0.92500 0.78965 0.07181 0.09361 0.18533 1.17442 0.81412 0.75591 0.55480 0.87583 0.93689 0.78926 0.04247 0.09737 0.19463 1.17442 0.81401 0.75871 0.54691 0.93259 0.76059 0.90904 0.11497 0.19935 0.07626 1.17440 0.81403 0.75095 0.55414 0.90926 0.77702 0.92261 0.05634 0.25167 0.15892 1.17432 0.81426 0.73502 0.79735 0.94794 0.84039 0.89025 0.20851 0.17788 0.17567 0.49482 0.19335 0.51601 0.25290 0.51518 0.21533 0.51127 0.21563 0.51388 0.24911 0.51345 0.21382 0.51464 0.24876 0.51519 0.24904 0.50758 0.20351 0.51365 0.25623 0.51081 0.22864 0.51478 0.24772 0.49536 0.23017 0.50231 0.23413 0.50043 0.20201 0.50124 0.22142 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 Cl S O O N N N C C C 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 H -0.010725 0.984927 -0.539763 -0.534342 -0.504321 0.006860 -0.505390 0.229007 0.269947 0.239446 -0.003776 -0.099019 0.448114 -0.406918 -0.333871 -0.229295 -0.305922 -0.446212 -0.318895 0.285492 -0.251027 -0.260466 -0.258034 -0.235690 -0.286847 -0.369329 -0.761601 0.311829 0.231088 0.269484 0.273104 0.237012 0.272739 0.236602 0.235772 0.288910 0.230124 0.260545 0.237505 0.274466 0.263561 0.297562 0.277343 0.00000 1.19932156e+00 -6.98221204e-01 3.15125309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0484 -1.7747 0.8010 3.6171 -253.6272 -152.5668 -162.4035 17.6393 -15.3910 6.6844 -64.0947 36.9657 27.1290 17.6393 -15.3910 6.6844 514.3090 13.2984 -38.2571 69.3812 -64.9898 43.9393 -6.4234 12.0839 -8.0887 43.4964 -22806.9271 -3358.5591 -980.5935 1995.0990 10.7214 1008.5534 -85.2458 129.6805 -227.4528 -3399.3155 -3110.0069 -814.4894 -154.2425 16.2859 365.9228 0 -1942.8223954 5.639E-9 2.425E-5 -47.6528388,27.4831009,20.1697379,13.1143731,-11.4428102,4.9696673 C01 [X(C20H16Cl1N3O2S1)] 1.1993216 -0.6982212 0.3151253 @ 0.000029305 0.000002335 0.000014815 -0.000041627 0.000126239 0.000013281 0.000057979 -0.000014272 -0.000024916 0.000011627 -0.000001579 0.000001281 0.000002512 0.000066530 -0.000054471 -0.000017391 -0.000005138 -0.000001561 -0.000011999 -0.000079754 -0.000021009 0.000018033 -0.000024833 0.000032451 0.000036361 0.000011315 0.000008302 0.000001899 -0.000015057 0.000007306 -0.000001256 0.000010414 0.000011673 -0.000002702 -0.000001492 -0.000022711 -0.000010377 0.000002241 0.000051218 0.000005637 -0.000007062 0.000002156 -0.000000059 0.000005670 0.000005841 -0.000058417 -0.000009284 -0.000025632 -0.000011105 0.000022398 0.000011814 -0.000021003 0.000008439 -0.000003056 0.000017787 -0.000009293 -0.000037137 -0.000038480 0.000030313 0.000038716 -0.000027808 0.000004731 -0.000010200 -0.000020206 -0.000008063 -0.000013411 0.000045222 0.000011005 0.000026573 0.000019918 -0.000012509 0.000014111 0.000023670 -0.000022439 -0.000038806 -0.000014079 0.000004501 0.000002764 0.000005541 -0.000076605 0.000042163 0.000001239 -0.000027838 0.000016275 0.000001627 -0.000003371 0.000004809 -0.000001620 -0.000003557 -0.000004813 -0.000000893 -0.000005519 -0.000000410 0.000006950 -0.000000244 0.000001259 -0.000007555 -0.000001803 0.000005193 0.000006918 -0.000001116 0.000008336 0.000003922 0.000001044 0.000002153 -0.000002634 -0.000000412 0.000005753 0.000000584 -0.000001940 -0.000004114 -0.000006355 -0.000000355 0.000000035 -0.000007692 0.000004828 -0.000004342 -0.000006020 -0.000001527 -0.000026346 -0.000008039 0.000006184 -0.000009425 0.000012914 0.000001117 -0.000026246 0.000007674 0.000015759 0.000000327 381.7508999999997 AuxInfo=1/0/N:27,22,24,21,15,14,23,17,18,19,25,26,13,20,10,9,16,12,8,11,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s1s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s14;s15;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000148946 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H16ClN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.7508999999997 0 1 AuxInfo=1/0/N:27,22,24,21,15,14,23,17,18,19,25,26,13,20,10,9,16,12,8,11,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s1s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s14;s15;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29115.inp" -scrdir="/scratch/" chk=000148946-Freq.chk nprocshared=4 mem=7GB #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 000148946 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 35 32 16 16 14 14 14 12 12 12 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 1 34.9688527 31.9720718 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 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 1.0078250 3 0 0 0 2 2 2 0 0 0 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 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| 0.000144 0.000042 0.061483 0.017108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.222978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2517.8819905398 318 736 318 103 103 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 0 381.7508999999997 AuxInfo=1/0/N:27,22,24,21,15,14,23,17,18,19,25,26,13,20,10,9,16,12,8,11,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s1s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s14;s15;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.627398 0.000000 14.029800 1.625607 0.000000 12.729870 1.625015 2.845074 0.000000 6.561943 6.783863 8.279074 6.641532 0.000000 3.014985 10.410684 11.745459 10.626023 4.301464 0.000000 11.656610 2.029159 2.933581 2.924158 5.678603 9.149893 0.000000 5.287547 7.878773 9.315697 7.901029 1.417537 2.885188 6.686218 0.000000 4.153591 8.765250 10.248706 8.720910 2.449912 2.488664 7.793205 1.434603 0.000000 5.399393 8.404664 9.712358 8.611396 2.492607 2.495456 6.949538 1.431909 2.475737 0.000000 2.808056 10.013525 11.440589 10.082410 3.773849 1.362790 8.958172 2.481210 1.463604 2.821129 0.000000 4.379019 9.682515 10.951828 9.967669 3.795362 1.370440 8.243819 2.472977 2.813591 1.460162 2.343939 0.000000 7.726355 5.447822 6.905605 5.432197 1.411019 5.323219 4.268990 2.545248 3.666818 3.229784 4.936582 4.621351 0.000000 4.640710 8.684750 10.236590 8.460180 2.889319 3.772390 8.018053 2.521455 1.437591 3.812892 2.505580 4.247756 4.022946 0.000000 6.749819 8.029235 9.218367 8.311274 2.987226 3.769568 6.343429 2.533809 3.821037 1.438663 4.251968 2.490887 3.237363 5.051598 0.000000 1.810090 11.020924 12.477783 11.025447 4.930489 2.426741 10.133402 3.784598 2.482477 4.266289 1.446004 3.672467 6.123696 2.830766 5.696064 0.000000 5.114878 10.427556 11.572632 10.844806 4.989632 2.399070 8.830377 3.788034 4.252792 2.499281 3.645995 1.439253 5.623820 5.686208 2.846951 4.825030 0.000000 8.965637 4.745113 6.245158 4.411543 2.439874 6.648633 3.727327 3.793050 4.827218 4.512319 6.183648 5.944222 1.427120 4.922889 4.319050 7.297424 6.910004 0.000000 7.903619 5.095448 6.395791 5.503742 2.485458 5.388235 3.777465 3.063582 4.170748 3.353307 5.214563 4.587446 1.425069 4.707527 3.223690 6.443010 5.397240 2.457503 0.000000 10.307882 2.908727 4.172568 3.386372 4.265944 7.820305 1.414879 5.286945 6.394682 5.629220 7.583074 6.956110 2.855728 6.644040 5.139239 8.762093 7.649023 2.454826 2.466633 0.000000 4.104141 9.824232 11.374386 9.570177 4.279486 4.230890 9.293693 3.785608 2.459437 4.934322 2.869664 5.052491 5.398491 1.392333 6.267732 2.438875 6.447613 6.258713 6.013317 7.945004 0.000000 7.202988 8.924622 9.966640 9.348062 4.378153 4.214617 7.109184 3.793025 4.933154 2.460746 5.042030 2.848112 4.543047 6.263414 1.392413 6.450662 2.450809 5.564704 4.299990 6.056827 7.388426 0.000000 2.763568 10.955250 12.465375 10.818710 5.143423 3.707305 10.295299 4.292691 2.858905 5.126357 2.483430 4.827053 6.326648 2.456202 6.548180 1.388843 6.089595 7.344435 6.789152 8.932855 1.433193 7.476297 0.000000 6.492870 10.091494 11.128208 10.572624 5.221339 3.678801 8.334615 4.292006 5.112565 2.861576 4.801334 2.460205 5.595119 6.535973 2.459436 6.086426 1.390819 6.756864 5.280939 7.266335 7.470219 1.437134 7.282604 0.000000 10.162902 3.484094 4.917304 3.261326 3.730970 7.767722 2.438537 4.994315 6.066637 5.549748 7.384690 6.972199 2.460263 6.164444 5.144211 8.519208 7.806533 1.401257 2.837594 1.428044 7.476983 6.230659 8.574313 7.496025 0.000000 9.236127 3.926000 5.090639 4.612045 3.755582 6.722480 2.502050 4.463571 5.552271 4.662540 6.591259 5.864808 2.449851 5.981717 4.279698 7.793760 6.516933 2.818905 1.403813 1.427770 7.259577 5.150782 8.093483 6.214858 2.454697 0.000000 11.786487 1.933518 2.883259 2.848893 6.643632 9.867353 3.208453 7.562525 8.205167 8.207019 9.375078 9.334196 5.448627 8.000015 8.122069 10.224359 10.175126 5.114295 4.926392 3.521122 8.981145 9.079665 10.069642 10.060745 4.211349 3.949605 0.000000 6.747997 7.077494 8.634028 6.701769 1.022644 4.805656 6.153522 2.077054 2.672473 3.286285 4.073576 4.483687 2.066482 2.690107 3.831447 5.040178 5.738366 2.578436 3.345140 4.770189 4.011603 5.210811 5.032195 6.035291 3.966270 4.495485 6.971030 0.000000 5.734296 7.854904 9.439936 7.511114 2.570917 4.674162 7.325966 2.773927 2.199542 4.194076 3.499381 4.924808 3.510118 1.095118 5.233084 3.924710 6.350484 4.176740 4.353035 5.983078 2.151981 6.549898 3.443973 7.034027 5.386033 5.508652 7.226497 2.164902 0.000000 7.579339 7.217736 8.416692 7.418493 2.682141 4.672900 5.501949 2.787917 4.206460 2.194888 4.933255 3.484081 2.606675 5.232832 1.093104 6.357487 3.939711 3.450403 2.770485 4.310909 6.551187 2.154403 7.042841 3.448571 4.204308 3.681170 7.500595 3.473687 5.187458 0.000000 4.757849 11.404138 12.535841 11.851675 5.927225 2.574021 9.841896 4.637281 4.841257 3.472829 3.933934 2.166475 6.627619 6.233797 3.940327 4.866396 1.093980 7.942431 6.371188 8.669256 6.801981 3.459978 6.219205 2.181415 8.855270 7.488826 11.055062 6.630418 7.014681 5.033054 0.000000 9.096186 5.440359 6.958101 4.803952 2.658646 6.934716 4.600641 4.063818 4.965714 4.908920 6.363153 6.321879 2.187425 4.902610 4.801513 7.390478 7.352583 1.096902 3.451610 3.446303 6.180840 6.078803 7.330137 7.255759 2.163811 3.915803 5.881083 2.379342 4.089505 3.941727 8.370238 0.000000 7.144946 5.961049 7.182406 6.489350 2.740422 4.615723 4.664623 2.777143 3.771456 2.837650 4.579453 3.843154 2.188251 4.510350 2.925698 5.817556 4.608691 3.452097 1.093503 3.454373 5.729291 3.877579 6.309186 4.622366 3.931057 2.167373 5.567835 3.708718 4.398969 2.860037 5.512525 4.360537 0.000000 4.947231 9.979548 11.545633 9.609200 4.937450 5.324424 9.656418 4.679615 3.454484 5.919909 3.963946 6.127916 5.956440 2.162353 7.202686 3.421051 7.532142 6.642346 6.634884 8.354212 1.094743 8.379281 2.184187 8.528067 7.812021 7.789630 9.070890 4.522384 2.481297 7.386700 7.895361 6.479256 6.459521 0.000000 8.290024 8.892674 9.815729 9.358989 5.042939 5.308192 6.969932 4.686120 5.918844 3.452586 6.117286 3.942966 4.987153 7.196944 2.157048 7.533241 3.435302 5.814788 4.698828 6.070404 8.376715 1.095306 8.531438 2.194467 6.297461 5.306147 9.248852 5.854178 7.384486 2.477619 4.361564 6.345849 4.438279 9.338362 0.000000 11.115200 3.323368 4.680161 2.711218 4.615067 8.764517 2.634745 5.944598 6.981515 6.533400 8.338703 7.974641 3.456724 6.972377 6.078476 9.437776 8.804055 2.176889 3.931034 2.175089 8.251086 7.134517 9.416023 8.446957 1.093628 3.440939 4.415074 4.681478 6.114785 5.080817 9.864641 2.505561 5.024493 8.496249 7.115757 0.000000 9.563697 4.111098 5.007970 5.120598 4.644604 7.062567 2.756085 5.135822 6.166156 5.158585 7.052748 6.194068 3.441386 6.670910 4.749402 8.239808 6.692365 3.916643 2.164201 2.188343 7.884315 5.404774 8.614256 6.347795 3.451080 1.097828 3.961306 5.456445 6.291807 4.308787 7.597915 5.013543 2.486217 8.443243 5.512646 4.348615 0.000000 2.884442 11.869006 13.379037 11.705564 6.211442 4.581603 11.298061 5.386228 3.952532 6.190938 3.471011 5.791715 7.382974 3.443313 7.618085 2.156111 6.980491 8.363601 7.837000 9.950389 2.198212 8.504371 1.093680 8.228137 9.584426 9.117387 10.899186 6.046328 4.340725 8.132119 6.992831 8.313500 7.345718 2.514866 9.569898 10.402443 9.614102 0.000000 7.190760 10.851303 11.790927 11.409217 6.293096 4.557727 9.031977 5.387213 6.179696 3.956646 5.768511 3.455550 6.596264 7.609379 3.442658 6.982890 2.161026 7.714207 6.200636 8.059614 8.502873 2.195235 8.233251 1.095270 8.367380 7.014874 10.871930 7.108594 8.126396 4.340543 2.528195 8.231975 5.539318 9.571281 2.517400 9.294824 7.045086 9.137785 0.000000 11.854833 2.462548 2.910836 3.722622 6.204796 9.310736 1.039544 7.055687 8.168113 7.172610 9.227022 8.370283 4.805352 8.494389 6.521694 10.420438 8.836674 4.512771 4.026719 2.067675 9.752849 7.137360 10.666477 8.290438 3.339221 2.636190 3.361493 6.797490 7.888722 5.781461 9.808511 5.466905 4.737641 10.169247 6.954370 3.655702 2.457319 11.667857 8.907219 0.000000 11.915666 2.482121 2.962014 3.755911 7.073778 9.955087 3.413000 7.850206 8.515579 8.349848 9.575596 9.388505 5.860709 8.437899 8.222683 10.449983 10.119723 5.720279 5.085875 3.844387 9.412038 9.057620 10.395768 9.969247 4.815368 4.011959 1.098531 7.529653 7.767389 7.680503 10.958939 6.596425 5.577535 9.577329 9.199506 5.137475 3.718848 11.227688 10.711960 3.221442 0.000000 12.460640 2.457843 3.158951 2.991599 7.421470 10.701099 4.123958 8.378350 8.918442 9.123872 10.115799 10.246282 6.295648 8.564114 9.108205 10.871114 11.148325 5.862278 5.899942 4.488512 9.453224 10.112531 10.596199 11.087333 4.987640 5.001105 1.098889 7.641915 7.735309 8.476753 12.015032 6.506750 6.544521 9.422783 10.304061 5.034472 5.053954 11.364764 11.921413 4.336774 1.825797 0.000000 10.756076 2.482524 3.771515 3.035000 5.661408 8.895552 3.261826 6.569735 7.151518 7.303334 8.342419 8.425056 4.548932 6.906756 7.337517 9.166315 9.347890 4.317790 4.119150 3.108300 7.885851 8.379040 8.986783 9.326786 3.645834 3.372768 1.098623 5.966082 6.132462 6.756155 10.220834 5.078504 4.754539 7.983731 8.645829 4.023302 3.570544 9.820603 10.195102 3.565012 1.834736 1.825065 0.000000 C20H16ClN3O2S 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 0 381.7508999999997 AuxInfo=1/0/N:27,22,24,21,15,14,23,17,18,19,25,26,13,20,10,9,16,12,8,11,1,5,6,7,3,4,2/E:(9,10)(11,12)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s1s11;s12;s13;s13;s7;s14;s15;s16s21;s17s22;s18s20;s19s20;s2;s5;s14;s15;s17;s18;s19;s21;s22;s25;s26;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3207420 0.0672342 0.0594617 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= 20503 NPrTT= 103898 LenC2= 16095 LenP2D= 49107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.39D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 290 290 290 290 290 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1942.09261214581 -1941.73161950733 0.360992638476 -1942.19178980126 -0.460170293933 -1938.46689500129 3.724894799974 -1942.37375750779 -3.906862506497 -1942.63313616387 -0.259378656087 -1942.76272437474 -0.129588210871 -1942.80528495703 -0.042560582291 -1942.81924738749 -0.013962430454 -1942.82190121528 -0.002653827793 -1942.82217399517 -0.000272779885 -1942.82226718497 -0.000093189807 -1942.82229005476 -0.000022869783 -1942.82239137654 -0.000101321786 -1942.82240464583 -0.000013269287 -1942.82239987145 0.000004774377 -1942.82240556428 -0.000005692829 -1942.82240573945 -0.000000175167 -1942.82240574609 -0.000000006647 -1942.82240574663 -0.000000000537 -1942.82240574701 -0.000000000375 -1942.82240574697 0.000000000033 -1942.82240574705 -0.000000000075 -1942.82240575 23 1.935165819637e+03 -9.598790139960e+03 3.202919924036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326344 IEndB= 326344 NGot= 939524096 MDV= 939315835 LenX= 939315835 LenY= 939214270 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. 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 3.29D+03 5.06D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 8.48D+02 7.40D+00. 129 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 3.96D+00 2.18D-01. 129 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 5.26D-03 6.04D-03. 116 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 1.59D-06 1.56D-04. 17 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 2.70D-10 1.76D-06. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 4.93D-14 2.17D-08. 1 vectors produced by pass 7 Test12= 2.21D-14 1.00D-09 XBig12= 1.78D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 653 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 372.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 586.148 0.280 342.686 6.225 -17.979 187.365 1255.667 -1.193 780.486 27.043 -91.003 430.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7442.900S 2017-07-22T15:53:55.000+02:00 -100.70501 -88.28810 -18.77094 -18.76986 -14.06184 -14.04150 -14.00848 -9.98662 -9.98274 -9.97776 -9.96899 -9.96306 -9.96060 -9.95538 -9.94943 -9.94411 -9.93699 -9.93551 -9.93470 -9.93421 -9.93204 -9.93193 -9.92820 -9.92742 -9.92647 -9.92613 -9.91992 -9.18389 -7.88002 -7.00991 -6.99618 -6.99501 -5.90022 -5.89788 -5.89693 -0.97148 -0.90818 -0.88359 -0.88345 -0.85415 -0.81387 -0.79271 -0.78225 -0.77107 -0.73781 -0.71363 -0.70589 -0.70122 -0.69883 -0.67695 -0.66748 -0.62139 -0.59961 -0.59623 -0.58834 -0.57546 -0.55087 -0.54488 -0.52616 -0.51824 -0.49599 -0.49496 -0.48136 -0.46182 -0.44574 -0.44362 -0.43670 -0.43336 -0.42969 -0.42802 -0.42079 -0.41384 -0.40627 -0.40340 -0.40307 -0.39796 -0.39622 -0.39366 -0.38577 -0.37299 -0.36853 -0.36192 -0.35401 -0.34634 -0.33643 -0.33180 -0.32697 -0.32433 -0.30646 -0.30562 -0.28399 -0.26812 -0.26293 -0.25570 -0.24865 -0.24728 -0.24593 -0.24398 -0.24168 -0.23937 -0.21776 -0.20881 -0.19069 -0.12800 -0.11781 -0.07133 -0.06513 -0.05325 -0.05088 -0.03503 -0.02227 -0.02116 -0.01444 -0.00678 0.01879 0.03171 0.05102 0.07098 0.07226 0.08019 0.08789 0.09133 0.09539 0.11574 0.11792 0.12125 0.12240 0.12460 0.12997 0.13628 0.13772 0.14297 0.14356 0.14800 0.15263 0.15792 0.16323 0.18481 0.19171 0.19711 0.20207 0.20303 0.20558 0.21081 0.21922 0.22180 0.22664 0.22855 0.23195 0.24002 0.24148 0.25413 0.25582 0.26444 0.26884 0.27326 0.28401 0.29105 0.29447 0.29939 0.30522 0.31417 0.31654 0.32294 0.32972 0.33363 0.33593 0.33962 0.34696 0.35025 0.35285 0.35470 0.35797 0.35984 0.36385 0.36753 0.37164 0.37520 0.37984 0.38240 0.38640 0.39164 0.39552 0.39919 0.40400 0.40715 0.41772 0.41993 0.42542 0.43389 0.43747 0.44362 0.45390 0.45819 0.46286 0.46856 0.48301 0.48696 0.49669 0.50785 0.51539 0.52576 0.53302 0.53936 0.55297 0.55839 0.55967 0.56996 0.57518 0.59349 0.59535 0.60364 0.61357 0.61865 0.62008 0.62767 0.63061 0.63736 0.64150 0.65516 0.66227 0.67054 0.67542 0.68630 0.69795 0.69981 0.71901 0.72132 0.72581 0.73689 0.74060 0.75593 0.76480 0.79244 0.80380 0.81202 0.82723 0.83104 0.84627 0.86112 0.88002 0.89244 0.90418 0.91411 0.92405 0.92834 0.93453 0.94263 0.94806 0.95835 0.97205 0.97606 0.99111 1.00364 1.00675 1.01461 1.02640 1.03212 1.05058 1.07973 1.08499 1.10635 1.12518 1.13174 1.14245 1.15956 1.17115 1.18797 1.20145 1.22136 1.23237 1.24508 1.26558 1.32464 1.34263 1.36854 1.42958 1.43552 1.46011 1.48827 1.49765 1.53038 1.55720 5.06498 5.07336 5.09134 5.87744 5.91185 5.91965 7.27173 8.85470 22.23856 22.30516 22.43165 22.49560 22.49976 22.52462 22.53672 22.54963 22.55949 22.58864 22.60388 22.61811 22.66559 22.66679 22.67487 22.69622 22.73909 22.75089 22.75666 22.77932 31.48970 31.53187 31.56568 41.40326 41.42784 191.49055 217.76136 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 Cl S O O N N N C C C 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 H -0.010715 0.984799 -0.539753 -0.534288 -0.504281 0.006570 -0.505369 0.229270 0.269528 0.239185 -0.003348 -0.098696 0.447832 -0.406732 -0.334073 -0.229344 -0.305936 -0.446246 -0.318697 0.285547 -0.250988 -0.260437 -0.257979 -0.235689 -0.286830 -0.369563 -0.761529 0.311803 0.231004 0.269617 0.273143 0.237060 0.272698 0.236577 0.235763 0.288949 0.230221 0.260517 0.237510 0.274460 0.263551 0.297560 0.277330 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 Cl S O O N N N C C C C C C C C C C C C C C C C C C C C -0.010715 0.984799 -0.539753 -0.534288 -0.192478 0.006570 -0.230909 0.229270 0.269528 0.239185 -0.003348 -0.098696 0.447832 -0.175728 -0.064455 -0.229344 -0.032792 -0.209186 -0.045999 0.285547 -0.014411 -0.024674 0.002538 0.001821 0.002119 -0.139342 0.076911 0.00000 -1.28240252e+00 -4.52405234e-01 -4.19060510e-01 5.86147842e+02 2.80308835e-01 3.42686136e+02 6.22504526e+00 -1.79787623e+01 1.87365144e+02 -4.7504 -0.0003 0.0011 0.0014 2.1814 4.2547 15.5741 19.7985 30.6146 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 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|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|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|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|A|A|A|A|A|A|A 15.5471 19.7576 30.6052 36.2008 48.5302 66.9511 77.9653 93.8095 111.2404 130.8607 146.9656 152.2269 162.3924 181.7596 184.9285 194.9985 231.9294 249.9397 256.4524 288.9231 306.2281 318.8726 330.8165 365.0311 367.6342 393.7506 401.1308 417.6924 422.8602 429.3139 467.9804 493.8641 497.3288 508.5873 523.6570 536.9709 550.7427 562.6763 579.7498 598.9071 623.9935 635.3385 650.4772 689.3764 723.4249 733.7613 746.5841 771.2392 771.7202 784.0102 805.1331 813.8235 818.0297 826.7613 831.0809 844.9124 860.3453 877.3719 882.0368 893.7232 898.7119 943.1085 948.8671 950.1920 962.0624 969.4699 971.6748 995.4782 998.0943 1007.7022 1021.0121 1067.6944 1086.6003 1115.9741 1123.9028 1157.4215 1181.6752 1183.6302 1196.4108 1200.7447 1242.2105 1249.7934 1259.8692 1276.2390 1283.0614 1288.4784 1318.3275 1345.7840 1351.6086 1372.8793 1390.4140 1408.7592 1417.0010 1421.0694 1427.5846 1436.0532 1452.3669 1469.4652 1483.3911 1497.3226 1519.9783 1544.2033 1550.2888 1573.2229 1603.1698 1612.8578 1626.4482 3029.3161 3119.7635 3125.5159 3135.0352 3136.7548 3151.5679 3157.2297 3166.6517 3169.4001 3176.0692 3176.8869 3179.2810 3179.7238 3183.7199 3354.2109 3519.3602 8.0942 6.0115 6.9679 5.5466 6.1091 5.8078 4.4523 5.2123 5.4334 5.7764 7.3020 6.6801 1.1684 5.1103 6.5930 4.6656 5.1705 4.8194 5.3786 4.8805 5.1053 6.9187 6.6149 7.2032 7.6410 4.1505 3.9372 3.6072 4.5298 3.8323 6.5931 2.0871 2.9912 3.2474 2.9687 4.5744 4.4987 5.6367 3.7496 7.1176 6.4568 6.0233 6.1656 6.7286 4.0594 4.4493 2.7720 1.8464 1.6396 3.6169 2.6572 1.7784 3.3003 2.4364 2.7519 1.5907 4.6330 1.7202 6.2757 2.1776 1.4055 4.1040 1.4385 1.4190 1.3659 1.3424 1.3518 2.7467 1.3303 2.3427 2.1744 2.0565 3.8968 1.5753 2.1065 1.2836 1.1909 1.1819 1.4179 1.1981 2.5127 2.8482 2.0909 1.8835 1.1394 4.0299 1.6785 2.2084 2.9494 3.5112 3.0425 1.0594 1.0580 3.6384 4.4229 3.6015 3.1585 2.5015 2.5169 3.0604 7.2061 7.7026 6.2245 3.6844 6.0476 6.1902 6.3979 1.0239 1.0897 1.0905 1.0862 1.0862 1.0897 1.0933 1.0944 1.0949 1.0974 1.0997 1.0956 1.1071 1.1080 1.0754 1.0749 0.0012 0.0014 0.0038 0.0043 0.0085 0.0153 0.0159 0.0270 0.0396 0.0583 0.0929 0.0912 0.0182 0.0995 0.1328 0.1045 0.1639 0.1774 0.2084 0.2400 0.2821 0.4145 0.4265 0.5655 0.6085 0.3791 0.3733 0.3708 0.4772 0.4162 0.8507 0.2999 0.4359 0.4949 0.4796 0.7771 0.8040 1.0515 0.7425 1.5042 1.4812 1.4325 1.5371 1.8840 1.2517 1.4114 0.9103 0.6471 0.5753 1.3099 1.0149 0.6939 1.3012 0.9812 1.1199 0.6691 2.0205 0.7802 2.8766 1.0248 0.6688 2.1507 0.7631 0.7548 0.7449 0.7434 0.7520 1.6037 0.7808 1.4016 1.3355 1.3812 2.7108 1.1559 1.5677 1.0131 0.9798 0.9756 1.1958 1.0177 2.2844 2.6212 1.9554 1.8075 1.1051 3.9418 1.7188 2.3566 3.1746 3.8992 3.4655 1.2387 1.2517 4.3290 5.3108 4.3760 3.9254 3.1825 3.2631 4.0425 9.8091 10.8218 8.8141 5.3728 9.1578 9.4875 9.9717 5.5362 6.2489 6.2767 6.2899 6.2966 6.3767 6.4210 6.4660 6.4800 6.5224 6.5395 6.5245 6.5949 6.6172 7.1284 7.8443 3.5675 4.7296 1.5473 2.0547 0.1016 0.2663 2.8355 10.0423 3.8415 19.5076 4.1454 52.3981 4.9625 0.9301 35.9195 6.4792 0.9270 4.1519 2.2037 8.0316 4.9930 9.2597 34.3273 4.5184 9.2647 26.5304 12.2547 6.0562 13.7765 6.2916 1.2166 198.2379 34.9849 79.9767 10.4229 6.6343 35.5586 20.3082 3.4645 6.6359 8.3379 4.4823 10.7630 19.4505 17.6357 38.3307 51.9599 91.7054 10.6507 6.6719 47.6008 60.4394 9.3118 68.8026 58.8885 59.2071 10.7762 0.9591 10.1785 16.6178 3.2299 43.0320 78.6787 74.5917 1.0165 0.5430 2.0836 0.0482 0.3166 45.8004 5.7991 6.5082 0.3908 33.5185 25.1253 1.6544 23.7802 14.5913 3.0966 1.6829 1.7348 16.5623 10.1721 15.7437 8.6298 14.5654 13.7061 0.5851 165.9498 125.0832 4.9251 6.3962 10.7869 33.9053 267.7791 6.8862 3.4392 12.4497 170.5062 405.5528 28.6713 23.1916 29.2167 42.4641 19.0335 318.4585 11.0879 0.7627 13.1517 11.0888 1.0781 5.2668 9.3372 16.9056 12.0626 6.2688 11.5040 21.1920 0.7973 0.1131 1.0922 11.7250 30.1789 17 16 8 8 7 7 7 6 6 6 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 1 -0.13 0.10 0.15 0.09 0.09 0.06 0.11 0.18 0.17 0.03 0.06 0.04 0.00 -0.12 -0.11 -0.03 0.01 0.02 0.00 0.02 0.01 -0.01 -0.07 -0.08 -0.05 -0.04 -0.04 0.02 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