Gaussian 09 GINC-KIMIK2024 CBGUSER 000088263 EM64L-G09RevD.01 16-Jun-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 356.31259999999975 0 1 AuxInfo=1/0/N:27,25,26,21,23,22,24,12,14,13,15,19,20,16,17,7,8,18,9,10,6,11,4,5,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1,26.1/rA:49SO1O1N2NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s6;s6;s7;s8;s1;s9;s10;s9;s10;s11;s11;;s16s18;s17s18;s12;s13;s14;s15;s21s23;s22s24;s18;s7;s7;s8;s8;s5;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25361.inp" -scrdir="/scratch/" chk=000088263.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 000088263 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 32 16 16 14 14 12 12 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 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 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 R47 R48 R49 R50 R51 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 27 27 2 3 5 11 5 6 32 7 8 9 28 29 10 30 31 12 14 13 15 16 17 21 33 22 34 23 35 24 36 19 37 20 38 19 20 27 39 40 25 41 26 42 25 43 26 44 45 46 47 48 49 1.4501 1.4503 1.7104 1.7689 1.4496 1.2986 1.0248 1.5239 1.5212 1.5073 1.0948 1.0979 1.5086 1.0933 1.0968 1.3871 1.387 1.3864 1.3865 1.3836 1.3833 1.3949 1.0861 1.395 1.086 1.3949 1.0862 1.3947 1.0856 1.395 1.0855 1.3948 1.0856 1.3948 1.3949 1.4913 1.0868 1.0868 1.3947 1.0861 1.3947 1.0861 1.395 1.0861 1.3949 1.0861 1.0861 1.0861 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 5 5 1 1 4 4 4 7 6 6 6 9 9 28 6 6 6 10 10 30 7 7 12 8 8 13 1 1 16 9 9 21 10 10 22 9 9 23 10 10 24 11 11 19 11 11 20 19 19 20 16 16 18 17 17 18 12 12 25 13 13 26 14 14 25 15 15 26 21 21 23 22 22 24 18 18 18 47 47 48 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 3 5 11 5 11 11 6 4 32 32 7 8 8 9 28 29 28 29 29 10 30 31 30 31 31 12 14 14 13 15 15 16 17 17 21 33 33 22 34 34 23 35 35 24 36 36 19 37 37 20 38 38 20 27 27 18 39 39 18 40 40 25 41 41 26 42 42 25 43 43 26 44 44 23 45 45 24 46 46 47 48 49 48 49 49 120.5365 109.2918 106.9034 108.8617 108.0002 101.5676 118.058 115.0926 117.3357 118.0081 116.4514 125.9512 117.5866 112.3375 109.8979 108.7905 110.1325 109.8375 105.6163 113.3086 111.6205 108.1993 110.2752 109.0095 103.9539 119.441 119.4421 121.1169 119.3974 119.3924 121.2102 119.1829 119.164 121.6531 119.4443 121.2299 119.3252 119.3953 121.3426 119.261 119.4434 121.1399 119.4166 119.3975 121.3747 119.2268 119.1747 121.8661 118.9578 119.1794 122.0049 118.8144 120.0037 120.0015 119.9947 119.9912 119.3018 120.707 119.9979 119.3385 120.6635 119.9988 120.0027 119.9985 119.995 120.0011 120.0039 119.9961 119.9883 120.0156 119.9982 120.0044 119.9973 120.0005 120.0025 119.997 120.0038 120.0024 119.9938 111.0288 111.2387 110.0877 106.9701 108.7732 108.6412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 2 2 3 3 11 11 2 2 3 3 5 5 6 6 5 5 4 4 4 8 8 8 4 4 4 7 7 7 6 6 28 28 29 29 6 6 30 30 31 31 7 7 14 14 7 7 12 12 8 8 15 15 8 8 13 13 1 1 17 17 1 1 16 16 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 11 11 37 37 11 11 38 38 20 20 27 27 19 19 27 27 19 19 19 20 20 20 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 5 5 5 5 5 11 11 11 11 11 11 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 27 27 27 27 27 27 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 4 32 4 32 4 32 16 17 16 17 16 17 1 32 7 8 9 28 29 9 28 29 10 30 31 10 30 31 12 14 12 14 12 14 13 15 13 15 13 15 21 33 21 33 23 35 23 35 22 34 22 34 24 36 24 36 19 37 19 37 20 38 20 38 25 41 25 41 26 42 26 42 25 43 25 43 26 44 26 44 18 39 18 39 18 40 18 40 16 39 16 39 17 40 17 40 47 48 49 47 48 49 23 45 23 45 24 46 24 46 21 45 21 45 22 46 22 46 -57.7314 156.6008 168.7615 23.0937 54.98 -90.6878 -155.4997 24.481 -24.4207 155.56 90.0026 -90.0167 -174.8357 -29.4098 -179.9985 -1.227 -90.0327 146.9791 31.7934 91.0894 -31.8989 -147.0846 -93.1586 32.0562 145.8442 85.6004 -149.1849 -35.3968 -90.0228 89.9957 32.8334 -147.1481 148.7493 -31.2322 -90.0177 90.0023 144.0476 -35.9325 30.5214 -149.4586 -179.9819 -0.2785 -0.0007 179.7028 179.9859 -0.0555 0.0047 179.9632 -179.9793 -0.3785 0.0003 179.6011 179.984 0.3604 0.0043 -179.6192 179.984 -0.4513 0.0038 179.5685 -179.9802 0.4367 0.0 -179.583 -0.0009 179.9361 -179.71 0.227 -0.0013 179.9073 -179.6105 0.2981 -0.0071 179.9087 -179.9664 -0.0505 -0.0079 -179.915 179.6238 -0.2833 -0.007 -179.9839 -179.5844 0.4386 -0.0006 -179.9475 179.5958 -0.3511 0.0064 179.983 -179.939 0.0376 -0.0025 179.9436 179.9429 -0.111 -147.0484 -28.0425 92.4402 33.0062 152.0121 -87.5053 -0.0016 -179.9801 -179.9386 0.0829 -0.0023 179.9613 -179.9109 0.0527 0.0056 179.9841 -179.9102 0.0683 0.007 -179.9566 179.9141 -0.0495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 18614 LenP2D= 56209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.07D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00157 0.00166 0.00306 0.00376 0.00495 0.00608 0.00942 0.01328 0.01608 0.01625 0.01658 0.01773 0.02014 0.02104 0.02143 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02161 0.02166 0.02178 0.02183 0.02190 0.02202 0.02212 0.02215 0.02229 0.02237 0.02241 0.02245 0.02273 0.02302 0.02591 0.04950 0.05097 0.05666 0.06209 0.06534 0.06999 0.07291 0.09366 0.09603 0.09766 0.10090 0.10232 0.12702 0.13385 0.13724 0.13929 0.15019 0.15547 0.15774 0.15803 0.15904 0.15981 0.15992 0.15998 0.16000 0.16001 0.16002 0.16008 0.16009 0.16017 0.16027 0.16106 0.16172 0.17004 0.18872 0.20678 0.20903 0.21831 0.21990 0.22000 0.22020 0.22065 0.22083 0.23067 0.23327 0.23530 0.23587 0.24264 0.24503 0.25082 0.25281 0.25627 0.25742 0.26091 0.29444 0.30258 0.30558 0.31872 0.32248 0.33662 0.33977 0.34075 0.34119 0.34220 0.34334 0.34385 0.34549 0.35186 0.35257 0.35263 0.35267 0.35267 0.35270 0.35273 0.35274 0.35280 0.35314 0.35318 0.35334 0.35370 0.35594 0.41517 0.42366 0.42370 0.42635 0.42891 0.43044 0.43094 0.44107 0.45553 0.46300 0.46463 0.46496 0.46591 0.46874 0.47295 0.47340 0.47533 0.47750 0.48489 0.50495 0.56251 0.71540 0.90315 RFO step: Lambda=-2.80760654D-09. 1 2 3 0.00171635 0.00000543 0.00000000 0.00000523 0.00000004 0.00000004 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 R47 R48 R49 R50 R51 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 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D112 D113 D114 D115 D116 D117 D118 3.05254 3.07948 3.68273 3.56256 2.61143 2.49174 1.97752 2.87154 2.88242 2.89359 2.09204 2.08739 2.89751 2.09804 2.08737 2.67782 2.68332 2.67780 2.68410 2.65139 2.65513 2.67352 2.07364 2.67282 2.07359 2.66831 2.07333 2.66842 2.07281 2.67167 2.06948 2.66562 2.06705 2.68266 2.68774 2.86746 2.07072 2.07144 2.67072 2.07107 2.67043 2.07108 2.67493 2.07200 2.67417 2.07073 2.07073 2.07059 2.09116 2.08424 2.08874 2.14366 1.87554 1.89121 1.78265 1.90911 1.83627 2.12489 1.93568 1.81078 2.07864 2.03425 2.18682 2.06183 1.96024 1.90408 1.87866 1.91201 1.92627 1.88060 1.96186 1.93004 1.88796 1.91044 1.91332 1.85712 2.11458 2.09635 2.07225 2.10125 2.10470 2.07724 2.06077 2.06468 2.15768 2.10775 2.08452 2.09089 2.10576 2.08691 2.09050 2.10525 2.08214 2.09580 2.09952 2.09098 2.09269 2.05281 2.10439 2.12564 2.05190 2.10266 2.12856 2.07290 2.11082 2.09946 2.11467 2.08125 2.08725 2.11632 2.08163 2.08522 2.09615 2.09210 2.09493 2.09544 2.09187 2.09588 2.09878 2.09073 2.09368 2.10139 2.08758 2.09421 2.08619 2.09803 2.09897 2.08700 2.09812 2.09806 1.93711 1.94999 1.94154 1.88146 1.86720 1.88314 -1.42760 2.60402 2.57869 0.32712 0.58512 -1.66645 -2.66469 0.46664 -0.28694 2.84439 1.61663 -1.53522 -2.74986 -0.65111 -3.10384 0.01134 -1.93015 2.22969 0.19367 1.23589 -0.88746 -2.92348 -1.61776 0.52319 2.55047 1.49704 -2.64519 -0.61791 -2.09023 1.05290 0.02858 -3.11147 2.09653 -1.04352 -2.13088 1.00950 2.00034 -1.14245 -0.03052 3.10987 -3.13737 -0.00339 0.00271 3.13668 3.13745 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-0.00023 0.00006 -0.00009 0.00002 0.00003 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 0.00002 0.00004 0.00002 0.00004 0.00005 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00007 -0.00006 -0.00003 0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00004 0.00006 -0.00001 0.00001 0.00000 -0.00008 0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00001 -0.00005 -0.00005 0.00003 0.00004 0.00000 -0.00004 -0.00009 -0.00014 0.00003 0.00002 0.00013 0.00012 0.00074 0.00067 0.00072 0.00064 0.00057 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00018 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 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0.00000 0.00017 -0.00016 0.00000 0.00017 -0.00034 -0.00008 -0.00035 -0.00010 -0.00039 -0.00013 -0.00038 -0.00038 -0.00034 -0.00034 -0.00032 -0.00031 0.00009 -0.00019 -0.00004 -0.00002 -0.00009 -0.00008 -0.00009 -0.00010 -0.00010 -0.00011 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00029 -0.00028 -0.00028 -0.00027 -0.00030 -0.00029 0.00013 0.00015 0.00012 0.00014 0.00013 0.00015 0.00004 0.00004 0.00003 0.00003 -0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00012 0.00001 0.00012 0.00003 -0.00014 0.00003 -0.00013 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00005 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00010 -0.00007 -0.00001 -0.00012 -0.00013 0.00005 0.00004 -0.00013 -0.00019 -0.00063 -0.00069 0.00017 0.00018 0.00067 0.00068 0.00801 0.00768 0.00802 0.00750 0.00717 0.00751 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00005 0.00004 -0.00001 0.00001 -0.00002 0.00000 3.05258 3.07948 3.68291 3.56252 2.61142 2.49174 1.97753 2.87151 2.88242 2.89360 2.09204 2.08739 2.89750 2.09804 2.08737 2.67782 2.68332 2.67781 2.68409 2.65139 2.65512 2.67352 2.07364 2.67282 2.07359 2.66832 2.07333 2.66843 2.07281 2.67166 2.06948 2.66563 2.06705 2.68266 2.68774 2.86746 2.07072 2.07144 2.67072 2.07107 2.67043 2.07108 2.67493 2.07200 2.67416 2.07073 2.07073 2.07059 2.09122 2.08426 2.08867 2.14368 1.87552 1.89119 1.78267 1.90915 1.83622 2.12492 1.93557 1.81071 2.07853 2.03424 2.18682 2.06183 1.96025 1.90409 1.87867 1.91200 1.92625 1.88059 1.96185 1.93005 1.88796 1.91044 1.91332 1.85712 2.11457 2.09636 2.07226 2.10126 2.10469 2.07724 2.06081 2.06465 2.15767 2.10775 2.08452 2.09089 2.10576 2.08691 2.09050 2.10525 2.08215 2.09579 2.09952 2.09098 2.09268 2.05281 2.10439 2.12562 2.05191 2.10266 2.12856 2.07290 2.11080 2.09949 2.11467 2.08125 2.08725 2.11632 2.08163 2.08523 2.09615 2.09211 2.09492 2.09544 2.09187 2.09587 2.09878 2.09073 2.09368 2.10139 2.08758 2.09421 2.08619 2.09803 2.09897 2.08700 2.09812 2.09807 1.93692 1.94998 1.94172 1.88130 1.86720 1.88332 -1.42793 2.60394 2.57834 0.32703 0.58473 -1.66658 -2.66507 0.46627 -0.28728 2.84406 1.61631 -1.53554 -2.74977 -0.65130 -3.10387 0.01133 -1.93024 2.22961 0.19358 1.23578 -0.88756 -2.92359 -1.61775 0.52320 2.55048 1.49707 -2.64516 -0.61788 -2.09052 1.05262 0.02830 -3.11174 2.09623 -1.04381 -2.13075 1.00966 2.00047 -1.14231 -0.03039 3.11002 -3.13733 -0.00335 0.00273 3.13671 3.13744 -0.00282 -0.00264 3.14029 -3.13669 -0.00114 0.00607 -3.14156 3.13622 -0.00830 -0.00653 3.13212 3.13628 0.02284 0.00553 -3.10791 -3.13844 -0.00846 -0.00772 3.12227 -0.00216 3.13871 -3.13611 0.00476 -0.00183 3.13881 -3.13737 0.00327 0.00198 -3.14045 -3.14096 -0.00020 0.00280 -3.13962 -3.13586 0.00491 0.00546 -3.12973 3.11854 -0.01665 -0.00102 -3.13934 -3.13083 0.01404 -0.01365 3.12152 3.12800 -0.02001 0.01137 -3.13350 -3.13028 0.00803 -1.98841 0.11181 2.21789 1.15324 -3.02973 -0.92364 0.00143 -3.14082 -3.13944 0.00150 -0.00200 3.14022 3.14055 -0.00042 -0.00134 3.14090 3.14108 0.00014 0.00151 -3.14070 -3.13925 0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.012256 0.001716 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.684145e-08 Optimization completed on the basis of negligible forces. -- 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 R47 R48 R49 R50 R51 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 27 27 2 3 5 11 5 6 32 7 8 9 28 29 10 30 31 12 14 13 15 16 17 21 33 22 34 23 35 24 36 19 37 20 38 19 20 27 39 40 25 41 26 42 25 43 26 44 45 46 47 48 49 1.6153 1.6296 1.9488 1.8852 1.3819 1.3186 1.0465 1.5196 1.5253 1.5312 1.1071 1.1046 1.5333 1.1102 1.1046 1.417 1.42 1.417 1.4204 1.4031 1.405 1.4148 1.0973 1.4144 1.0973 1.412 1.0972 1.4121 1.0969 1.4138 1.0951 1.4106 1.0938 1.4196 1.4223 1.5174 1.0958 1.0962 1.4133 1.096 1.4131 1.096 1.4155 1.0965 1.4151 1.0958 1.0958 1.0957 1.1066 1.1029 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 5 5 1 1 4 4 4 7 6 6 6 9 9 28 6 6 6 10 10 30 7 7 12 8 8 13 1 1 16 9 9 21 10 10 22 9 9 23 10 10 24 11 11 19 11 11 20 19 19 20 16 16 18 17 17 18 12 12 25 13 13 26 14 14 25 15 15 26 21 21 23 22 22 24 18 18 18 47 47 48 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 3 5 11 5 11 11 6 4 32 32 7 8 8 9 28 29 28 29 29 10 30 31 30 31 31 12 14 14 13 15 15 16 17 17 21 33 33 22 34 34 23 35 35 24 36 36 19 37 37 20 38 38 20 27 27 18 39 39 18 40 40 25 41 41 26 42 42 25 43 43 26 44 44 23 45 45 24 46 46 47 48 49 48 49 49 122.8228 107.4607 108.3582 102.1383 109.3839 105.2106 121.7475 110.906 103.7501 119.0973 116.5538 125.2954 118.1342 112.3136 109.0955 107.6391 109.5502 110.3671 107.7505 112.4062 110.5832 108.1723 109.4602 109.625 106.4051 121.1566 120.112 118.7313 120.3929 120.5902 119.0169 118.0734 118.2977 123.6261 120.7653 119.4339 119.7993 120.6513 119.5712 119.7766 120.6219 119.2978 120.0803 120.2935 119.8043 119.902 117.6172 120.5725 121.7901 117.5651 120.4737 121.9578 118.7685 120.9411 120.2904 121.1616 119.2469 119.5904 121.2564 119.2689 119.4744 120.1007 119.8687 120.0306 120.0598 119.8551 120.085 120.251 119.7899 119.9592 120.401 119.6098 119.9892 119.5297 120.2084 120.2619 119.5764 120.2135 120.2101 110.9882 111.7261 111.2423 107.7997 106.9825 107.8962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 D115 D116 D117 2 2 3 3 11 11 2 2 3 3 5 5 6 6 5 5 4 4 4 8 8 8 4 4 4 7 7 7 6 6 28 28 29 29 6 6 30 30 31 31 7 7 14 14 7 7 12 12 8 8 15 15 8 8 13 13 1 1 17 17 1 1 16 16 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 11 11 37 37 11 11 38 38 20 20 27 27 19 19 27 27 19 19 19 20 20 20 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 5 5 5 5 5 11 11 11 11 11 11 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 27 27 27 27 27 27 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 4 32 4 32 4 32 16 17 16 17 16 17 1 32 7 8 9 28 29 9 28 29 10 30 31 10 30 31 12 14 12 14 12 14 13 15 13 15 13 15 21 33 21 33 23 35 23 35 22 34 22 34 24 36 24 36 19 37 19 37 20 38 20 38 25 41 25 41 26 42 26 42 25 43 25 43 26 44 26 44 18 39 18 39 18 40 18 40 16 39 16 39 17 40 17 40 47 48 49 47 48 49 23 45 23 45 24 46 24 46 21 45 21 45 22 46 22 -81.7952 149.1993 147.7482 18.7427 33.5251 -95.4804 -152.6756 26.7367 -16.4405 162.9718 92.6258 -87.9619 -157.5556 -37.3057 -177.8368 0.65 -110.5895 127.7516 11.0964 70.8111 -50.8478 -167.5031 -92.6908 29.9768 146.1314 85.7742 -151.5582 -35.4036 -119.7615 60.3268 1.6375 -178.2742 120.1226 -59.7891 -122.0907 57.8404 114.6111 -65.4578 -1.7485 178.1826 -179.7578 -0.1943 0.1551 179.7186 179.7624 -0.159 -0.1515 179.9271 -179.7198 -0.0662 0.3481 -179.9983 179.6931 -0.476 -0.3749 179.456 179.695 1.3014 0.3165 -178.0771 -179.8211 -0.4765 -0.4439 178.9007 -0.1219 179.8354 -179.6838 0.2734 -0.1047 179.8401 -179.7577 0.1872 0.1148 -179.9312 -179.9644 -0.0105 0.16 -179.8874 -179.6707 0.2819 0.3105 -179.3265 178.6833 -0.9537 -0.0515 -179.8637 -179.3858 0.802 -0.7746 178.8611 179.2575 -1.1068 0.6415 -179.5467 -179.3904 0.4215 -114.3866 5.9657 126.6164 65.646 -174.0017 -53.351 0.0815 -179.9565 -179.8756 0.0863 -0.1153 179.9217 179.94 -0.023 -0.0783 179.9598 179.9678 0.0059 0.0875 -179.9495 -179.8649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 356.31259999999975 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6.086743 7.034621 3.247085 4.470088 2.157830 1.094756 2.699163 2.146218 3.091099 6.107114 2.648199 2.933616 3.344379 4.295418 6.878674 5.945184 7.324365 7.451659 6.599622 4.014535 4.081112 4.504268 5.147643 4.770090 5.059683 8.295882 0.000000 5.005297 4.936851 6.329371 2.531694 3.956094 2.145985 1.097866 3.452101 2.144827 4.017687 5.040250 3.349754 4.250703 2.637043 4.891535 6.014081 4.596062 6.205302 6.537802 5.262690 4.506977 5.284617 4.005699 5.812341 4.767093 5.981926 7.205980 1.746679 0.000000 4.223343 5.146425 4.655280 2.746605 2.588103 2.175993 3.482902 1.093348 4.083260 2.148098 4.809170 4.303018 3.333299 4.984436 2.664386 5.097057 5.525164 6.630247 6.037505 6.402997 5.354652 4.496759 5.916117 4.025791 6.075695 4.771571 7.845399 3.741333 4.295291 0.000000 5.494396 6.223113 6.181922 3.301513 3.823567 2.135201 2.686515 1.096804 3.128477 2.134634 5.811573 2.989222 2.619200 4.343748 3.343051 6.167209 6.202128 7.206986 6.867429 6.898772 4.155149 3.988746 5.215158 4.497133 5.137684 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4.953934 5.901538 5.250995 6.292267 5.014254 7.298502 2.506663 8.000694 5.307602 6.133012 4.174229 5.181719 4.347057 9.727833 0.000000 6.542268 6.475325 7.077249 5.275505 5.015282 5.142646 5.981773 4.738167 7.312174 3.446324 7.943835 7.891623 3.915863 8.224347 2.173409 8.839021 8.302019 10.316946 9.993638 9.523564 9.213624 3.438213 9.497720 1.095784 9.947143 2.180234 11.675964 5.574904 6.310841 4.990161 5.594752 5.225417 7.468774 5.013155 8.076465 2.500304 8.798919 7.817052 10.781689 9.994512 9.788044 4.346937 10.261137 0.000000 8.780202 9.884438 9.406505 6.977505 7.953246 6.211751 5.475371 6.456517 3.944195 7.672050 7.629876 3.444440 7.813086 3.445276 8.889963 7.217929 7.592983 6.585565 6.674980 7.072553 2.180941 9.114732 2.183523 10.050122 1.095782 10.156479 6.459359 5.944102 5.945963 6.837708 5.618028 7.854566 4.348788 7.059451 4.351813 9.045915 7.596693 8.203244 6.632184 7.317046 2.513113 9.426145 2.515287 10.989305 0.000000 8.615769 8.741603 9.134783 6.818127 6.846422 6.221395 6.724247 5.473649 7.827760 3.940367 9.787492 7.965916 3.443579 8.978543 3.445901 10.552779 10.100575 11.875776 11.579422 11.169569 9.198713 2.180795 10.086885 2.182542 10.190630 1.095707 13.110620 5.992177 7.281655 5.934833 5.934704 6.906653 7.275054 4.347960 9.129682 4.349400 10.509805 9.686894 12.286270 11.587837 9.506898 2.513908 10.994279 2.514153 11.160298 0.000000 6.671459 7.346914 7.509194 6.423002 7.170789 6.749424 6.347925 7.875410 5.663301 9.237890 4.818190 6.549757 10.143067 4.422913 9.793377 4.476558 4.228166 2.174829 3.252329 2.907244 6.434602 11.430847 4.246633 11.119072 5.383335 11.880507 1.106593 7.344651 5.918481 7.990610 7.806766 7.480053 7.540256 9.958952 3.921654 9.314950 5.386062 5.019364 3.478573 2.877762 7.362328 12.179885 3.555684 11.656769 5.666587 12.921745 0.000000 6.693117 7.534814 7.177975 7.026040 7.476591 7.480622 7.398638 8.451106 6.731671 9.892608 4.838583 7.677929 10.882707 5.368601 10.409008 4.076196 4.647717 2.181277 2.665105 3.470822 7.505281 12.210314 5.114821 11.787359 6.319486 12.627610 1.102935 8.464659 7.084539 8.332296 8.426354 7.621014 8.718015 10.715676 4.736979 9.843972 4.781015 5.623204 2.411676 3.819051 8.446478 13.003609 4.205491 12.291637 6.495103 13.693152 1.785274 0.000000 6.684036 7.153798 7.454379 7.093453 7.629976 7.699167 7.488850 8.898174 7.062710 10.217967 4.829868 8.097517 11.265354 5.862311 10.574251 4.536729 4.180543 2.177048 3.324282 2.829074 8.118369 12.509094 5.887177 11.888032 7.103945 12.798222 1.105314 8.518600 6.924623 8.903212 9.004996 8.002327 9.048807 11.210728 5.139566 9.941056 5.461880 4.940580 3.586450 2.728730 9.081537 13.341921 5.186861 12.292087 7.416863 13.820065 1.777856 1.785335 0.000000 0.2057326 0.1271232 0.0849723 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= 308 308 308 308 308 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 18466 LenP2D= 55625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 8.37D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 309 309 309 309 309 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1506.97722666377 -1506.90017831468 0.077048349087 -1507.43839868899 -0.538220374305 -1507.54009762922 -0.101698940231 -1507.69704978455 -0.156952155329 -1507.71566418400 -0.018614399452 -1507.71934523016 -0.003681046165 -1507.71987427007 -0.000529039905 -1507.71988340974 -0.000009139671 -1507.71968584805 0.000197561691 -1507.71969504192 -0.000009193870 -1507.71968815365 0.000006888265 -1507.71969714009 -0.000008986434 -1507.71969738796 -0.000000247876 -1507.71969739517 -0.000000007210 -1507.71969739541 -0.000000000235 -1507.71969739545 -0.000000000043 -1507.71969739542 0.000000000031 -1507.71969740 18 1.503652260816e+03 -8.623080229327e+03 3.064070786723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. -3.76810124e-01 2.47585883e+00 -1.03072079e+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 44 45 46 47 48 49 16 8 8 7 7 6 6 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 1 1 1 1 1 1 -0.034248177 0.113763444 -0.013782693 0.026441747 -0.041983515 0.165741051 0.009630184 -0.122339526 -0.130749588 -0.009438088 -0.033511949 -0.002842498 0.039546312 0.053321031 -0.002634947 0.011140292 0.007707193 -0.002750059 0.002349264 -0.008770761 0.007906143 -0.007827771 0.009174822 -0.005293953 0.019822262 -0.016524880 0.009685696 -0.026560106 0.006820342 -0.007702478 -0.021004822 0.011391900 -0.001916816 0.003935634 0.010479890 -0.010618667 0.010705438 0.011099807 0.005452531 -0.015584947 -0.001477258 0.005761379 0.003564711 -0.017073632 -0.001183251 -0.002952290 -0.002539382 -0.017434874 -0.000548377 0.006820597 0.018761647 -0.011692546 0.009458191 -0.001735362 0.002501347 -0.004368100 -0.007378982 0.003981411 -0.000713517 0.006888624 0.003579434 0.008754395 -0.009295218 0.008132021 0.008813219 0.004266264 -0.011123432 -0.001158195 0.003628369 0.002989150 -0.011788249 -0.000336783 -0.009065969 0.008984071 -0.005117064 0.012246300 -0.003903642 0.004133670 -0.004161043 0.007233236 -0.002224365 0.007030297 0.000931002 -0.002491171 -0.002547954 -0.003378016 0.002849007 -0.003096197 -0.007142528 -0.005623628 -0.000952447 0.006502682 -0.000275136 0.001306829 -0.005422586 -0.004430675 0.007284017 -0.000459086 -0.000502353 -0.003039112 0.006498370 -0.001171222 0.000644557 -0.005549725 0.003782014 -0.005796456 -0.002995052 -0.001244448 0.004266436 -0.006047931 -0.003124567 0.005746602 -0.003908578 0.003310961 -0.003723965 0.001237521 -0.004547556 -0.003001490 0.003479602 0.003951497 0.001633798 0.004995718 -0.004430927 0.004704589 0.004393071 0.001908337 -0.006481214 0.000144217 0.002235387 0.001649109 -0.006304783 -0.000126263 -0.004354568 0.004646588 -0.002265384 0.006072598 -0.001864904 0.001831603 -0.002477143 0.003714552 0.004805516 -0.003182878 0.000447797 -0.005302290 -0.008043347 -0.001587465 0.001633523 0.165741051 0.024607914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1507.80341007212 -1507.80338171447 0.000028357651 -1507.80350028632 -0.000118571859 -1507.80351039630 -0.000010109970 -1507.80350533198 0.000005064311 -1507.80351097669 -0.000005644709 -1507.80351121577 -0.000000239077 -1507.80351121978 -0.000000004010 -1507.80351122015 -0.000000000366 -1507.80351122032 -0.000000000168 -1507.80351122049 -0.000000000178 -1507.80351122 11 1.501093943614e+03 -8.503641331985e+03 3.006179370060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. (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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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74107 1.22731 0.97845 1.00448 1.14847 0.58501 1.79671 1.79732 1.79628 0.20998 0.20940 0.20763 0.68853 0.69886 0.70757 0.51664 0.46009 0.23753 1.13288 0.85886 0.98347 1.01720 1.23034 1.11260 0.91419 0.48576 0.42866 0.33632 1.13287 0.85889 0.98083 1.01308 1.22530 1.16504 0.86844 0.50638 0.46635 0.32504 1.15983 0.83019 0.89255 0.76210 0.99758 0.87033 1.02229 0.28978 -0.04075 0.22403 1.15976 0.83052 0.85973 0.90469 0.97218 0.96091 0.97438 0.40457 0.23342 0.17591 1.17447 0.81401 0.76606 0.37491 0.81942 0.84976 0.85411 0.16522 -0.05635 0.04624 1.17422 0.81410 0.72078 0.73240 0.92497 0.87953 0.89398 0.22029 0.13762 0.15558 1.17420 0.81410 0.71732 0.73780 0.86579 0.94474 0.88856 0.09902 0.29751 0.15042 1.17443 0.81399 0.75701 0.39112 0.88386 0.89524 0.79086 -0.16205 -0.15478 0.11975 1.17443 0.81400 0.75621 0.38284 0.87401 0.90497 0.79141 -0.12708 -0.22752 0.14172 1.17445 0.81389 0.74890 0.59801 0.79605 0.82627 0.94877 0.07869 0.13344 -0.03627 1.17440 0.81405 0.75190 0.55609 0.90567 0.90445 0.80011 0.22530 0.07489 0.23280 1.17440 0.81406 0.75202 0.55329 0.90885 0.91066 0.79126 0.08676 0.20796 0.24752 1.17438 0.81399 0.75185 0.56483 0.88924 0.93145 0.79254 0.08625 0.18163 0.18920 1.17438 0.81401 0.75170 0.57531 0.92738 0.90876 0.77839 0.10743 0.15175 0.19931 1.17439 0.81404 0.75498 0.54396 0.85432 0.81363 0.94468 0.06986 0.13871 0.14124 1.17440 0.81402 0.75833 0.53513 0.86549 0.80853 0.93463 0.09765 0.12863 0.10026 1.17446 0.81404 0.76283 0.38893 0.84467 0.79924 0.91444 -0.00587 0.08200 -0.22313 1.17440 0.81405 0.75339 0.55296 0.86225 0.81675 0.92867 0.17223 0.19035 0.12982 1.17439 0.81405 0.75225 0.56011 0.85574 0.81996 0.93522 0.10724 0.17620 0.14657 1.17442 0.81414 0.75577 0.52294 0.88944 0.92465 0.78796 0.02428 0.14604 0.18199 1.17442 0.81415 0.75576 0.52066 0.91589 0.90914 0.77761 0.08026 0.07041 0.20186 1.17442 0.81412 0.75539 0.52420 0.90645 0.90412 0.79212 0.16918 -0.02919 0.21488 1.17442 0.81413 0.75628 0.52616 0.90699 0.91762 0.77742 -0.01246 0.13464 0.23040 1.17442 0.81417 0.75487 0.53794 0.89057 0.91540 0.79624 0.06563 0.08329 0.21796 1.17442 0.81417 0.75528 0.53560 0.92799 0.89332 0.78074 0.13739 0.00676 0.21901 1.17418 0.81432 0.72298 0.73704 0.88970 0.90600 0.93971 0.17092 0.19390 0.25376 0.50946 0.26706 0.50683 0.24575 0.51074 0.26967 0.51012 0.24474 0.48572 0.22817 0.51612 0.24810 0.51649 0.25282 0.51385 0.23503 0.51203 0.20668 0.50703 0.20650 0.50697 0.20494 0.51449 0.23967 0.51369 0.24058 0.51598 0.25655 0.51610 0.25756 0.51602 0.26175 0.51549 0.25372 0.51579 0.25478 0.51575 0.25429 0.50592 0.25372 0.51062 0.26077 0.50682 0.25378 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 44 45 46 47 48 49 S O O N N C C 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 H H H H H H 0.988671 -0.500285 -0.542213 -0.007937 -0.476054 0.192136 -0.653471 -0.689480 0.490560 0.515024 -0.082201 -0.439668 -0.446777 -0.375372 -0.388418 -0.249800 -0.217075 0.448381 -0.394874 -0.341726 -0.221636 -0.220149 -0.225693 -0.225595 -0.250482 -0.244687 -0.802534 0.223477 0.247417 0.219595 0.245138 0.286116 0.235787 0.230694 0.251119 0.281289 0.286474 0.288088 0.245836 0.245736 0.227475 0.226338 0.222227 0.230787 0.229436 0.229963 0.240359 0.228608 0.239397 0.00000 -8.60980566e-01 2.87427392e+00 -2.84028165e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1884 7.3057 -0.7219 7.6605 -133.7131 -191.2730 -167.0497 -3.4492 1.7648 -3.3601 30.2988 -27.2611 -3.0378 -3.4492 1.7648 -3.3601 -9.5417 285.6214 43.8460 63.8218 54.2025 29.0212 -19.5024 38.5782 4.8626 3.0523 -8966.4834 -6346.8564 -811.8377 -357.1570 164.0867 -407.6598 -100.5009 2.5688 36.1099 -2626.7727 -1820.7108 -1263.3482 -75.2941 48.4817 -95.0569 0 -1507.8035112 8.101E-9 4.74E-6 22.5264519,-20.2679366,-2.2585153,-2.5643858,1.3121012,-2.4981271 C01 [X(C22H22N2O2S1)] -0.8609806 2.8742739 -0.2840282 @ -0.000017406 0.000007380 -0.000028378 0.000003976 -0.000006109 0.000014459 -0.000000028 0.000008300 0.000008294 -0.000000257 -0.000011536 -0.000007589 0.000001849 0.000004952 0.000000158 0.000000725 0.000006772 0.000005470 0.000001869 -0.000009016 -0.000006293 0.000003707 -0.000001315 0.000002531 -0.000006891 -0.000000105 -0.000000158 -0.000005423 -0.000003325 0.000000216 0.000012681 -0.000015450 -0.000004745 0.000002396 0.000001961 0.000002311 0.000007103 0.000001551 0.000000304 0.000006626 -0.000001894 0.000005958 -0.000004304 0.000004588 -0.000004639 -0.000003693 0.000006242 0.000000194 0.000002838 0.000005642 -0.000000716 -0.000002318 -0.000003730 -0.000000859 0.000001712 0.000005567 0.000001317 0.000000896 -0.000002121 -0.000000041 0.000003228 0.000000023 0.000005823 -0.000003691 0.000002461 -0.000004908 -0.000001968 0.000004987 0.000000175 0.000006003 -0.000000822 -0.000001868 -0.000002518 -0.000002583 0.000002849 -0.000001924 -0.000004943 0.000000726 -0.000003245 0.000000993 0.000003252 0.000000577 -0.000000573 0.000001221 -0.000000310 -0.000000017 0.000002585 -0.000001376 0.000000683 -0.000003995 -0.000000884 0.000000749 -0.000000543 -0.000000260 0.000004976 0.000001551 0.000000570 -0.000000925 0.000001498 -0.000001164 0.000000635 0.000000638 -0.000001842 0.000000115 -0.000000857 0.000001189 -0.000001559 -0.000002200 -0.000000815 0.000001175 -0.000001600 -0.000002203 -0.000002582 -0.000000224 -0.000000787 -0.000000407 0.000000223 0.000000977 -0.000002671 0.000002264 -0.000000261 0.000000369 0.000003574 0.000000651 -0.000000586 -0.000000092 0.000000912 0.000001169 0.000002275 -0.000000847 -0.000001269 -0.000003566 0.000000070 0.000001681 0.000004282 0.000000647 -0.000000307 -0.000002860 -0.000000218 -0.000000455 0.000000968 0.000000500 0.000001332 -0.000001827 0.000002931 -0.000000001 0.000002844 356.31259999999975 AuxInfo=1/0/N:27,25,26,21,23,22,24,12,14,13,15,19,20,16,17,7,8,18,9,10,6,11,4,5,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1,26.1/rA:49SO1O1N2NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s6;s6;s7;s8;s1;s9;s10;s9;s10;s11;s11;;s16s18;s17s18;s12;s13;s14;s15;s21s23;s22s24;s18;s7;s7;s8;s8;s5;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000088263 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H22N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.31259999999975 0 1 AuxInfo=1/0/N:27,25,26,21,23,22,24,12,14,13,15,19,20,16,17,7,8,18,9,10,6,11,4,5,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1,26.1/rA:49SO1O1N2NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s6;s6;s7;s8;s1;s9;s10;s9;s10;s11;s11;;s16s18;s17s18;s12;s13;s14;s15;s21s23;s22s24;s18;s7;s7;s8;s8;s5;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27184.inp" -scrdir="/scratch/" chk=000088263-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 000088263 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 32 16 16 14 14 12 12 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 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 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| 0.000211 0.000053 0.110799 0.024716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.359126e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2488.5644876623 322 748 322 100 100 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 49 49 49 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 0 0 0 0 0 0 356.31259999999975 AuxInfo=1/0/N:27,25,26,21,23,22,24,12,14,13,15,19,20,16,17,7,8,18,9,10,6,11,4,5,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1,26.1/rA:49SO1O1N2NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s6;s6;s7;s8;s1;s9;s10;s9;s10;s11;s11;;s16s18;s17s18;s12;s13;s14;s15;s21s23;s22s24;s18;s7;s7;s8;s8;s5;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615336 0.000000 1.629593 2.849311 0.000000 2.762163 3.469615 3.929032 0.000000 1.948819 2.880335 2.790882 1.381907 0.000000 4.003007 4.774367 4.968604 1.318574 2.359205 0.000000 5.100831 5.680911 6.250018 2.416419 3.721093 1.519552 0.000000 4.786442 5.724335 5.346092 2.527717 2.927877 1.525309 2.611792 0.000000 5.859788 6.679446 6.850076 3.436727 4.654086 2.533874 1.531222 3.242943 0.000000 5.587185 6.237790 6.155629 3.399564 3.638927 2.541747 3.393077 1.533295 4.321845 0.000000 1.885227 2.842825 2.872095 3.111875 3.046282 4.192432 4.879024 5.237169 5.241880 6.364397 0.000000 7.226352 8.051002 8.144205 4.720704 5.892677 3.634845 2.568632 3.929060 1.417042 4.778970 6.639427 0.000000 6.992437 7.634115 7.528303 4.693405 5.044143 3.651296 4.097151 2.560753 4.802123 1.417031 7.675374 4.846725 0.000000 5.514669 6.492972 6.405258 3.627459 4.705254 3.119415 2.557836 3.915539 1.419952 5.249952 4.519706 2.441054 5.905578 0.000000 5.250507 5.615416 5.838194 3.488003 3.413948 3.114398 4.107325 2.566125 5.309103 1.420364 6.372303 5.946672 2.444995 6.161127 0.000000 2.830581 4.072347 3.125827 3.959716 3.824456 4.800088 5.497333 5.612658 5.513045 6.914379 1.403052 6.820192 8.157713 4.528891 7.114089 0.000000 2.835411 3.139600 4.134202 3.412352 3.779015 4.443858 4.732267 5.752927 5.129214 6.805699 1.405034 6.521683 8.058386 4.457591 6.806968 2.475079 0.000000 4.684138 5.415186 5.444240 5.088066 5.527636 5.749038 5.805935 6.877851 5.520925 8.214697 2.798917 6.723482 9.326686 4.332704 8.552455 2.468022 2.468735 0.000000 4.144927 5.210635 4.527211 4.872249 5.026281 5.544784 5.923584 6.439185 5.639273 7.832072 2.409647 6.854399 8.980264 4.424873 8.181127 1.413786 2.837711 1.419601 0.000000 4.145083 4.525309 5.263362 4.440003 4.988242 5.238935 5.226235 6.556248 5.265767 7.733203 2.407940 6.557827 8.887009 4.349723 7.914477 2.835969 1.410588 1.422292 2.445740 0.000000 8.127434 9.075158 8.929793 5.830623 6.937834 4.819611 3.870780 5.009660 2.461820 5.977113 7.321610 1.414768 5.965171 2.823456 7.216450 7.266565 7.229776 6.951705 7.075286 7.035284 0.000000 7.926355 8.381007 8.456914 5.748724 6.000040 4.835469 5.230353 3.865078 6.067721 2.460095 8.789069 6.044068 1.414395 7.237959 2.827204 9.372711 9.133675 10.577114 10.258712 10.039161 7.182490 0.000000 6.647179 7.721971 7.373960 4.982707 5.958147 4.440171 3.860424 4.996299 2.460204 6.357764 5.467764 2.820500 6.851985 1.412012 7.391588 5.171743 5.436279 4.674120 4.754912 5.035935 2.443983 8.211353 0.000000 6.439402 6.592877 6.992196 4.811740 4.709558 4.440205 5.235028 3.864255 6.473147 2.456579 7.674660 6.954137 2.820089 7.444738 1.412067 8.477074 8.048639 9.898465 9.564125 9.186868 8.248177 2.444083 8.663598 0.000000 7.879884 8.934910 8.591552 5.943039 6.969712 5.150535 4.379594 5.468517 2.848413 6.676407 6.823102 2.450406 6.882494 2.451799 7.860229 6.553439 6.769419 6.055479 6.155608 6.380267 1.413283 8.191638 1.415513 9.025635 0.000000 7.691660 7.929504 8.226432 5.801490 5.866000 5.159472 5.720061 4.377946 6.804611 2.844662 8.792497 7.002243 2.449446 7.920677 2.453339 9.517243 9.133185 10.838022 10.523383 10.177274 8.239521 1.413130 9.031408 1.415109 9.178047 0.000000 6.201479 6.883459 6.915571 6.413858 6.970375 6.919049 6.743500 8.031746 6.205371 9.407762 4.316253 7.223283 10.419710 4.930560 9.858826 3.859914 3.854123 1.517393 2.555941 2.549997 7.199089 11.704054 4.890881 11.204996 6.140851 12.065674 0.000000 5.929089 6.381115 7.063482 3.178550 4.381128 2.152970 1.107059 2.809230 2.169038 3.110715 5.900488 2.640463 3.513004 3.462964 3.861739 6.568267 5.730312 6.893565 7.029687 6.259657 4.052795 4.497375 4.628661 4.771527 4.868465 5.048361 7.795749 0.000000 4.894189 5.231655 6.242869 2.456475 3.832143 2.132230 1.104597 3.507857 2.177635 4.199520 4.541097 3.289287 5.001786 2.864896 4.634907 5.344863 4.108196 5.372697 5.707035 4.580689 4.502553 6.016353 4.198984 5.712072 4.871232 6.329048 6.303685 1.786434 0.000000 4.383680 5.515914 4.628198 2.733054 2.637169 2.179428 3.500492 1.110233 3.981961 2.172066 4.977381 4.748763 3.243516 4.334626 2.902295 5.194225 5.746814 6.795301 6.142747 6.607197 5.667297 4.465680 5.322081 4.220102 5.920100 4.860738 8.014967 3.867632 4.294995 0.000000 5.636532 6.662823 6.151388 3.325797 3.886631 2.144202 2.700666 1.104588 2.831114 2.169973 5.813821 3.199432 2.627727 3.569178 3.467283 6.011905 6.282513 7.070372 6.652608 6.891322 4.142290 4.040155 4.431937 4.626280 4.679531 4.859745 8.073437 2.826212 3.756524 1.773539 0.000000 2.421245 3.645916 2.637605 2.100289 1.046458 2.672541 4.149548 2.735877 4.862899 3.563956 3.455955 6.006049 4.916702 4.843632 3.515902 3.875807 4.431649 5.839462 5.112171 5.536716 6.943518 5.934609 5.962642 4.834492 6.928353 5.904232 7.253995 4.793661 4.481633 2.068847 3.620485 0.000000 7.726569 8.437244 8.680465 5.062806 6.226946 3.874868 2.771303 4.009698 2.177245 4.511093 7.344099 1.097323 4.325962 3.436155 5.676645 7.651423 7.204175 7.655049 7.796775 7.360303 2.179155 5.372727 3.917809 6.506771 3.442849 6.382520 8.213437 2.379329 3.532012 4.966099 3.304133 6.374707 0.000000 7.491389 8.269557 8.002085 5.091299 5.571246 3.895345 4.121543 2.758969 4.479251 2.178701 7.953823 4.259648 1.097295 5.587576 3.440019 8.296253 8.327986 9.331360 8.988179 9.013059 5.223970 2.178551 6.352587 3.917378 6.200129 3.441881 10.311950 3.551342 5.137817 3.463338 2.361395 5.367063 3.721241 0.000000 4.567305 5.552975 5.503065 3.059357 4.041886 2.963792 2.749752 3.979334 2.178244 5.355947 3.440369 3.434605 6.236747 1.097159 6.063741 3.502165 3.403046 3.404646 3.469748 3.367628 3.920615 7.549391 2.179563 7.403951 3.445882 8.064006 4.233530 3.816664 2.795970 4.231821 3.914162 4.259295 4.341531 6.086504 0.000000 4.267621 4.562420 4.889409 2.894655 2.555806 2.951121 4.136322 2.770420 5.400213 2.183879 5.542695 6.263893 3.440658 6.057990 1.096881 6.365235 6.021555 7.903111 7.511684 7.222093 7.523882 3.924064 7.350247 2.177467 8.004658 3.445368 9.279338 4.141240 4.479896 2.880702 3.833163 2.798428 6.151694 4.348618 5.767011 0.000000 2.937149 4.374498 2.644493 4.291475 3.860080 5.071215 5.981576 5.611112 5.996961 6.895807 2.175059 7.245908 8.135807 5.066742 7.087516 1.095123 3.458338 3.468457 2.197582 3.930606 7.668730 9.341159 5.650224 8.440909 6.967560 9.479270 4.751701 7.008389 5.990349 4.993706 6.021839 3.640580 8.053629 8.280276 4.134959 6.343048 0.000000 2.942233 2.706496 4.453974 3.353352 3.771285 4.451251 4.679925 5.842513 5.352160 6.690658 2.174724 6.732646 7.947033 4.942516 6.525071 3.456253 1.093835 3.469238 3.931205 2.195355 7.594898 8.902990 6.060131 7.658273 7.309996 8.779116 4.743922 5.555379 3.904328 5.951298 6.475747 4.613255 7.279554 8.322610 3.975650 5.713161 4.345341 0.000000 5.001541 6.173717 5.108962 5.726004 5.818979 6.277331 6.665262 7.009254 6.194548 8.461282 3.405051 7.293126 9.549836 4.888047 8.905626 2.171015 3.933425 2.179967 1.095775 3.440184 7.328604 10.870533 4.936313 10.306288 6.269424 11.214811 2.763033 7.763807 6.560946 6.630957 7.110877 5.744958 8.290348 9.471516 4.075808 8.283062 2.526249 5.026839 0.000000 5.004074 5.128221 6.240789 5.059080 5.759076 5.785628 5.524048 7.193691 5.569757 8.292685 3.404496 6.780518 9.387104 4.756613 8.462767 3.932129 2.168700 2.181446 3.439382 1.096161 7.248630 10.493938 5.398508 9.673585 6.645604 10.627258 2.750132 6.479318 4.730189 7.377339 7.496912 6.404536 7.537569 9.506063 3.911723 7.809350 5.026723 2.525663 4.346742 0.000000 9.174303 10.110642 9.952654 6.808280 7.905226 5.721541 4.746096 5.758154 3.451339 6.568693 8.412844 2.178780 6.332969 3.919410 7.861238 8.345353 8.314537 8.006910 8.136886 8.103072 1.095965 7.450597 3.439057 8.783711 2.179185 8.608870 8.175076 4.733111 5.405483 6.447345 4.811424 7.880126 2.505908 5.479139 5.016567 8.281427 8.716851 8.652369 8.343392 8.273308 0.000000 8.987340 9.462322 9.503010 6.739131 7.051085 5.740670 5.973664 4.738031 6.664064 3.449970 9.783160 6.420676 2.178303 7.887841 3.923163 10.321298 10.102430 11.450776 11.150100 10.946027 7.458233 1.095969 8.752513 3.439348 8.566319 2.179634 12.514988 5.153166 6.794482 5.355261 4.717274 6.953921 5.640363 2.504919 8.311075 5.020025 10.288709 9.886964 11.724115 11.370636 7.569462 0.000000 6.729634 7.862913 7.345239 5.482956 6.327624 5.147976 4.732774 5.738369 3.450602 7.177319 5.349829 3.916943 7.767654 2.175854 8.146825 4.827906 5.361629 4.126013 4.170086 4.769709 3.438676 9.148726 1.096452 9.469680 2.180828 9.922801 4.147692 5.595763 4.953933 5.901538 5.250995 6.292267 5.014253 7.298502 2.506663 8.000694 5.307602 6.133012 4.174229 5.181719 4.347056 9.727832 0.000000 6.542268 6.475325 7.077249 5.275505 5.015282 5.142646 5.981774 4.738166 7.312174 3.446324 7.943835 7.891623 3.915863 8.224347 2.173409 8.839021 8.302019 10.316946 9.993637 9.523565 9.213624 3.438214 9.497720 1.095784 9.947143 2.180235 11.675963 5.574904 6.310842 4.990161 5.594752 5.225417 7.468774 5.013155 8.076465 2.500304 8.798919 7.817052 10.781689 9.994512 9.788044 4.346936 10.261136 0.000000 8.780202 9.884439 9.406505 6.977506 7.953246 6.211750 5.475371 6.456517 3.944195 7.672050 7.629877 3.444440 7.813086 3.445276 8.889963 7.217930 7.592983 6.585565 6.674980 7.072554 2.180941 9.114732 2.183523 10.050121 1.095782 10.156479 6.459360 5.944102 5.945962 6.837709 5.618028 7.854567 4.348787 7.059451 4.351812 9.045915 7.596693 8.203245 6.632184 7.317045 2.513112 9.426145 2.515287 10.989304 0.000000 8.615770 8.741604 9.134783 6.818127 6.846422 6.221396 6.724248 5.473649 7.827760 3.940367 9.787492 7.965916 3.443579 8.978543 3.445901 10.552779 10.100575 11.875776 11.579422 11.169570 9.198713 2.180796 10.086886 2.182543 10.190631 1.095707 13.110620 5.992178 7.281656 5.934833 5.934704 6.906653 7.275055 4.347960 9.129683 4.349400 10.509805 9.686895 12.286270 11.587837 9.506899 2.513907 10.994279 2.514154 11.160298 0.000000 6.671459 7.346914 7.509194 6.423002 7.170789 6.749423 6.347924 7.875411 5.663301 9.237890 4.818189 6.549757 10.143067 4.422913 9.793377 4.476558 4.228165 2.174829 3.252329 2.907244 6.434602 11.430847 4.246633 11.119072 5.383335 11.880507 1.106593 7.344651 5.918481 7.990610 7.806766 7.480052 7.540255 9.958951 3.921653 9.314950 5.386062 5.019363 3.478573 2.877762 7.362328 12.179884 3.555684 11.656769 5.666587 12.921745 0.000000 6.693117 7.534814 7.177975 7.026041 7.476591 7.480622 7.398637 8.451106 6.731671 9.892608 4.838583 7.677928 10.882707 5.368601 10.409008 4.076197 4.647717 2.181278 2.665105 3.470822 7.505281 12.210314 5.114821 11.787358 6.319486 12.627610 1.102935 8.464659 7.084538 8.332296 8.426354 7.621014 8.718014 10.715676 4.736978 9.843971 4.781014 5.623203 2.411676 3.819052 8.446478 13.003609 4.205491 12.291637 6.495103 13.693152 1.785274 0.000000 6.684036 7.153798 7.454379 7.093454 7.629976 7.699167 7.488849 8.898174 7.062710 10.217967 4.829868 8.097517 11.265354 5.862312 10.574251 4.536729 4.180543 2.177048 3.324282 2.829074 8.118369 12.509094 5.887178 11.888031 7.103945 12.798223 1.105314 8.518600 6.924623 8.903212 9.004996 8.002327 9.048806 11.210728 5.139566 9.941056 5.461879 4.940580 3.586450 2.728731 9.081536 13.341920 5.186861 12.292087 7.416863 13.820066 1.777856 1.785335 0.000000 C22H22N2O2S 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 0 0 0 0 0 0 356.31259999999975 AuxInfo=1/0/N:27,25,26,21,23,22,24,12,14,13,15,19,20,16,17,7,8,18,9,10,6,11,4,5,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1,26.1/rA:49SO1O1N2NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s6;s6;s7;s8;s1;s9;s10;s9;s10;s11;s11;;s16s18;s17s18;s12;s13;s14;s15;s21s23;s22s24;s18;s7;s7;s8;s8;s5;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2057326 0.1271232 0.0849723 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= 22155 NPrTT= 112260 LenC2= 18466 LenP2D= 55625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 8.37D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 309 309 309 309 309 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1507.04526881192 -1506.50359747597 0.541671335950 -1507.18783906932 -0.684241593343 -1507.07716209975 0.110676969568 -1507.54509647067 -0.467934370925 -1507.68795353503 -0.142857064356 -1507.78769262738 -0.099739092354 -1507.79685858368 -0.009165956301 -1507.80283219229 -0.005973608602 -1507.80347700712 -0.000644814837 -1507.80353899005 -0.000061982924 -1507.80355393241 -0.000014942362 -1507.80347290488 0.000081027528 -1507.80348527629 -0.000012371412 -1507.80347617903 0.000009097260 -1507.80348617145 -0.000009992419 -1507.80348672648 -0.000000555026 -1507.80348673414 -0.000000007666 -1507.80348673586 -0.000000001714 -1507.80348673609 -0.000000000231 -1507.80348673599 0.000000000106 -1507.80348673607 -0.000000000084 -1507.80348674 22 1.501094061677e+03 -8.503641313150e+03 3.006179277074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 939524096 MDV= 939310647 LenX= 939310647 LenY= 939206522 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523280 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= 720000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 6.93D+02 9.10D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 2.70D+02 4.51D+00. 147 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 1.05D+00 1.47D-01. 147 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 7.08D-04 2.69D-03. 110 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 1.44D-07 2.28D-05. 9 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 1.50D-11 3.57D-07. 3 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 4.55D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 710 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.797 9.242 314.878 18.624 15.157 195.552 586.470 -5.933 629.487 59.607 46.972 463.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9579.900S 2017-06-16T09:03:48.000+02:00 -88.29783 -18.77110 -18.77043 -14.06387 -14.04689 -9.96469 -9.96161 -9.94714 -9.94205 -9.94002 -9.93411 -9.93241 -9.92535 -9.92432 -9.92300 -9.91488 -9.91481 -9.91393 -9.91354 -9.91321 -9.91292 -9.91049 -9.90997 -9.90961 -9.90805 -9.90742 -9.90385 -7.88942 -5.90939 -5.90713 -5.90682 -0.98068 -0.93216 -0.88669 -0.81402 -0.79240 -0.78248 -0.76831 -0.73797 -0.70879 -0.70730 -0.70584 -0.68145 -0.67615 -0.66710 -0.64692 -0.63007 -0.60985 -0.58063 -0.55767 -0.55203 -0.54842 -0.54344 -0.53429 -0.52524 -0.49359 -0.47161 -0.46809 -0.45609 -0.45075 -0.44702 -0.43220 -0.42316 -0.41774 -0.41415 -0.41134 -0.40934 -0.40567 -0.39682 -0.39563 -0.38935 -0.38137 -0.37936 -0.37450 -0.36958 -0.36209 -0.35213 -0.35202 -0.34853 -0.34327 -0.33812 -0.32824 -0.32550 -0.31906 -0.31231 -0.30611 -0.30528 -0.30009 -0.27191 -0.25743 -0.25517 -0.25069 -0.24753 -0.24370 -0.23643 -0.23446 -0.22929 -0.22812 -0.21907 -0.20876 -0.10492 -0.08149 -0.06713 -0.05780 -0.04814 -0.04223 -0.04185 -0.03259 -0.02848 -0.00190 0.01887 0.04724 0.06855 0.07316 0.07856 0.08388 0.08643 0.09276 0.09592 0.09864 0.11292 0.11543 0.11763 0.12017 0.12623 0.13082 0.13257 0.13451 0.13578 0.13925 0.14242 0.14677 0.15065 0.15165 0.15928 0.16187 0.16591 0.16955 0.17096 0.17784 0.18364 0.18574 0.19289 0.20976 0.21398 0.21934 0.22369 0.22849 0.24316 0.24488 0.24673 0.25938 0.26296 0.26654 0.27471 0.27904 0.28006 0.28711 0.29500 0.29794 0.30465 0.30650 0.31399 0.31916 0.32260 0.32440 0.33083 0.33527 0.34036 0.34294 0.34416 0.35079 0.35404 0.35823 0.36259 0.36514 0.36721 0.37100 0.37399 0.37912 0.38056 0.38772 0.38859 0.39411 0.39668 0.39762 0.40239 0.40303 0.40897 0.41056 0.41889 0.42055 0.42378 0.43326 0.43372 0.44460 0.44667 0.45402 0.46331 0.46649 0.47248 0.48034 0.48295 0.48743 0.49225 0.50295 0.50920 0.52167 0.52770 0.53906 0.54560 0.55686 0.56705 0.57614 0.58427 0.59493 0.59832 0.60777 0.61108 0.61455 0.62169 0.62969 0.63329 0.64045 0.65143 0.65274 0.66316 0.67319 0.67701 0.69805 0.70509 0.70659 0.71360 0.71844 0.72765 0.76120 0.76670 0.77861 0.78980 0.81412 0.81474 0.83812 0.85240 0.86542 0.87668 0.89387 0.90695 0.90917 0.91512 0.92081 0.93035 0.94304 0.95426 0.95847 0.96474 0.98475 0.98671 0.99301 1.00813 1.01948 1.02376 1.03790 1.04607 1.05952 1.07462 1.08588 1.09275 1.11026 1.11217 1.11673 1.15422 1.16249 1.17548 1.18234 1.18973 1.20588 1.22168 1.25598 1.26353 1.29291 1.30234 1.33378 1.34658 1.38458 1.43101 1.43788 1.45295 1.46406 1.49584 1.50825 1.55078 5.08029 5.08925 5.12137 7.38431 22.27380 22.28269 22.33835 22.50326 22.50688 22.53542 22.54665 22.55481 22.55833 22.56657 22.59095 22.63100 22.63448 22.64087 22.65356 22.67402 22.67812 22.68314 22.68911 22.75380 22.77484 22.77747 31.40519 31.51076 41.42656 41.44188 191.62398 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 44 45 46 47 48 49 S O O N N C C 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 H H H H H H 0.988838 -0.500362 -0.542230 -0.008000 -0.476187 0.192538 -0.653626 -0.689825 0.490619 0.515083 -0.081937 -0.439713 -0.446809 -0.375437 -0.388536 -0.250083 -0.217191 0.448530 -0.394885 -0.341856 -0.221656 -0.220073 -0.225625 -0.225624 -0.250489 -0.244674 -0.802579 0.223525 0.247451 0.219618 0.245185 0.286117 0.235784 0.230736 0.251148 0.281305 0.286558 0.288148 0.245829 0.245789 0.227470 0.226323 0.222208 0.230824 0.229439 0.229974 0.240356 0.228613 0.239390 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 S O O N N C C C C C C C C C C C C C C C C C C C C C C 0.988838 -0.500362 -0.542230 -0.008000 -0.190070 0.192538 -0.182650 -0.225022 0.490619 0.515083 -0.081937 -0.203929 -0.216072 -0.124289 -0.107231 0.036474 0.070956 0.448530 -0.149056 -0.096066 0.005813 0.006250 -0.003417 0.005200 -0.021050 -0.014700 -0.094220 0.00000 4.90206152e-01 2.96443406e+00 2.34041271e-01 3.48796859e+02 9.24182877e+00 3.14877617e+02 1.86236380e+01 1.51572500e+01 1.95551976e+02 -8.0572 -5.2177 -0.0025 -0.0022 -0.0019 3.6261 7.6133 12.0168 15.1987 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.1768 10.8324 14.8546 19.6333 29.3031 29.4147 34.1358 38.2407 46.8141 73.1000 89.1384 96.7599 127.4748 146.1063 166.1758 189.6739 200.0529 224.8665 233.7299 269.8842 292.8488 308.7046 315.9670 336.6743 376.4078 382.0449 398.7259 404.6702 405.2898 406.1209 410.6725 455.2752 463.7874 466.4125 492.0173 505.7701 564.1522 573.5186 583.3335 615.6822 617.0175 621.0430 664.8844 705.3175 706.7162 709.0781 716.3866 751.1116 765.2706 776.1513 794.7287 817.3556 822.7005 823.7322 841.6399 847.0532 856.4427 860.5308 906.1167 910.4245 926.9128 944.3774 960.8634 970.9481 978.8786 980.6777 982.2219 987.7352 989.3803 990.0920 995.9852 996.1289 1001.2126 1020.0443 1026.2616 1027.9930 1049.4416 1051.0434 1080.4388 1086.8846 1118.5860 1132.3758 1171.2675 1172.7628 1184.6492 1186.9431 1191.2143 1194.3628 1200.7531 1201.5899 1217.9590 1262.1295 1273.3963 1284.3771 1297.3416 1304.1869 1332.0489 1338.8386 1380.6858 1381.0809 1382.0215 1390.8753 1400.5308 1438.6014 1440.8944 1455.3885 1468.8632 1469.9507 1471.8132 1475.3925 1482.1352 1484.2507 1583.7908 1592.5134 1592.8570 1594.6595 1595.0791 1611.0599 1613.1803 2955.9818 2981.4924 2994.3803 3046.4674 3061.3192 3062.4619 3091.9091 3115.8408 3116.5658 3118.5706 3122.6778 3133.5254 3134.1402 3135.9125 3137.3689 3142.6834 3145.8675 3158.6828 3161.6951 3163.7303 3171.7828 3215.8558 4.0729 5.1701 3.4997 5.2453 1.1559 4.0371 4.4012 5.0429 4.7528 6.0331 5.4957 4.6184 6.3512 6.3426 5.4768 4.9064 8.0270 6.9075 4.6839 4.9495 5.0376 3.7878 3.6008 5.1648 3.5913 2.4063 3.8153 2.8509 2.8772 2.9413 4.6807 4.8676 3.7416 3.6642 3.9125 3.1643 2.8870 4.4175 5.7557 6.2560 6.0179 6.9540 4.2309 2.6384 2.5768 1.8218 2.2230 1.7512 2.2103 4.7932 3.3690 8.1379 1.9267 2.1853 2.5449 1.2437 1.2474 1.2574 1.8615 1.6609 1.5125 2.0354 1.3200 3.9416 1.3869 1.4504 1.3883 2.2188 5.8307 5.8270 1.8064 1.7643 1.3209 2.7050 2.2403 2.2708 1.6026 2.4139 1.6073 1.6260 1.2926 1.3811 1.0557 1.0566 1.1385 1.1267 1.1864 1.4420 2.0050 2.4775 3.0248 1.5148 1.3680 1.4639 1.2629 1.8071 1.3076 1.3412 4.7555 7.8643 7.4640 2.9972 1.3053 2.1004 2.1479 1.1307 1.0485 1.1679 2.3490 1.1090 2.1845 2.0055 7.9923 6.0490 6.6200 6.1929 6.0406 6.0290 6.0935 1.0669 1.0378 1.0609 1.0934 1.0970 1.1002 1.0992 1.0866 1.0864 1.0873 1.0882 1.0915 1.0915 1.0891 1.0896 1.0961 1.0959 1.0963 1.1014 1.1015 1.0959 1.0737 0.0001 0.0004 0.0005 0.0012 0.0006 0.0021 0.0030 0.0043 0.0061 0.0190 0.0257 0.0255 0.0608 0.0798 0.0891 0.1040 0.1893 0.2058 0.1508 0.2124 0.2545 0.2127 0.2118 0.3449 0.2998 0.2069 0.3574 0.2751 0.2785 0.2858 0.4651 0.5944 0.4742 0.4696 0.5580 0.4769 0.5414 0.8561 1.1539 1.3972 1.3499 1.5803 1.1020 0.7733 0.7583 0.5397 0.6722 0.5821 0.7627 1.7013 1.2537 3.2032 0.7683 0.8736 1.0621 0.5258 0.5391 0.5486 0.9005 0.8111 0.7656 1.0695 0.7181 2.1894 0.7830 0.8218 0.7891 1.2754 3.3628 3.3655 1.0558 1.0314 0.7801 1.6583 1.3902 1.4139 1.0399 1.5711 1.1055 1.1317 0.9529 1.0434 0.8533 0.8562 0.9413 0.9352 0.9919 1.2120 1.7032 2.1076 2.6437 1.4217 1.3070 1.4228 1.2524 1.8110 1.3670 1.4164 5.3412 8.8379 8.3995 3.4162 1.5085 2.5612 2.6275 1.4111 1.3328 1.4868 2.9981 1.4223 2.8273 2.6030 11.8118 9.0386 9.8960 9.2785 9.0551 9.2198 9.3430 5.4927 5.4356 5.6047 5.9791 6.0570 6.0793 6.1911 6.2153 6.2171 6.2304 6.2518 6.3145 6.3170 6.3105 6.3190 6.3781 6.3900 6.4448 6.4867 6.4956 6.4956 6.5424 1.1257 0.2904 0.4268 0.7513 0.3826 0.1119 0.1612 0.0816 0.3304 1.0399 0.2211 0.8796 1.1308 0.5962 0.5033 1.6030 6.7735 12.4897 2.8404 7.9679 6.3666 3.3911 8.8395 6.2350 5.4641 2.9698 17.4393 0.4843 0.5810 2.1095 25.6714 30.0361 22.3585 2.6576 71.9985 97.6859 12.4584 4.8437 32.5076 0.3169 0.2203 0.3101 10.7755 7.4978 3.4245 84.9068 42.3461 78.9975 24.7646 5.4439 0.6914 174.0005 3.2483 17.9983 6.1174 1.2287 1.2681 1.3570 1.7236 4.9685 1.8587 13.0438 1.2790 56.6517 0.0719 2.5721 0.2738 7.9170 0.7168 0.4754 2.3364 4.5989 0.5295 4.2735 8.2391 11.9367 15.1505 23.0973 4.8274 21.3685 6.9999 3.4047 0.1315 0.0839 10.8148 0.6654 0.4987 3.6841 0.3970 1.0044 5.2232 10.7605 1.0548 5.4765 2.2525 20.5909 0.9133 15.8411 4.1197 0.3036 1.0830 11.7577 15.8776 8.3713 7.3248 24.2199 14.3913 11.6334 19.7672 16.2627 22.6429 26.3648 40.0725 0.1297 5.2734 6.2123 8.4962 13.6235 2.2454 23.3207 21.2422 20.8000 12.2273 18.3824 9.1852 15.2932 17.6323 0.3646 0.1260 0.0466 11.7432 6.7662 12.6742 5.0460 36.6514 30.3301 5.6024 27.2015 31.2859 4.3280 4.2105 16 8 8 7 7 6 6 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 1 1 1 1 1 1 0.00 0.00 0.05 -0.01 -0.06 0.09 0.03 0.06 0.08 0.01 0.01 0.05 0.00 0.00 0.04 0.01 0.01 0.04 0.03 0.01 0.05 -0.02 0.00 0.01 0.01 0.01 0.07 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.04 0.04 -0.03 -0.01 -0.01 -0.06 -0.04 -0.01 0.19 0.01 0.00 -0.03 0.00 0.06 -0.05 -0.01 -0.08 -0.04 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