Gaussian 09 GINC-KIMIK2099 CBGUSER 000105279 EM64L-G09RevD.01 4-Aug-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 362.30059999999975 0 1 AuxInfo=1/0/N:27,16,17,24,14,15,23,9,10,11,12,22,26,18,21,13,20,19,25,7,6,5,8,4,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,25.1/rA:46SOO1NN2N2NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s4;s4;s2s9;s2s10;s4;s13;s13;s14;s15;s5s16s17;s1;s6s19;s7;s19s21;s20;s21s23;s1s6s8;s3s7;s26;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s22;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25488.inp" -scrdir="/scratch/" chk=000105279.chk nprocshared=8 mem=21GB #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 000105279 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 32 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 23 23 24 26 27 27 27 19 25 11 12 26 9 10 13 8 18 20 25 21 26 43 25 11 28 29 12 30 31 32 33 34 35 14 15 16 36 17 37 18 38 18 39 20 22 23 22 24 40 24 41 42 27 44 45 46 1.7242 1.708 1.4274 1.4271 1.2267 1.4693 1.467 1.3987 1.2534 1.3984 1.3874 1.3096 1.3961 1.4007 1.018 1.3622 1.5244 1.0955 1.097 1.5246 1.0969 1.0963 1.0946 1.0969 1.0968 1.0946 1.4095 1.4095 1.3949 1.0872 1.395 1.0878 1.3948 1.087 1.3949 1.0869 1.3982 1.4042 1.4119 1.3972 1.3905 1.0794 1.398 1.0864 1.0875 1.5081 1.0935 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 11 9 9 10 8 20 21 21 26 5 4 4 4 11 11 28 4 4 4 12 12 30 2 2 2 9 9 32 2 2 2 10 10 34 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 1 1 20 6 6 19 7 7 22 19 19 21 20 20 24 21 21 23 1 1 6 3 3 7 26 26 26 44 44 45 1 2 4 4 4 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 25 12 10 13 13 18 25 26 43 43 25 11 28 29 28 29 29 12 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 16 17 17 20 22 22 19 23 23 22 24 24 21 40 40 24 41 41 23 42 42 6 8 8 7 27 27 44 45 46 45 46 46 89.5231 110.6021 115.1986 118.164 119.913 110.1005 109.389 128.1008 115.2792 116.62 114.6558 109.7406 112.149 108.4973 108.7751 109.7979 107.8459 109.745 109.1497 111.2465 109.3156 108.7036 108.6497 110.4658 107.8878 109.4212 109.9458 111.375 107.6398 110.5073 109.392 107.9273 111.3527 109.9429 107.6131 121.0193 121.0038 117.9768 121.015 121.0595 117.921 121.0041 120.2806 118.7114 119.9982 119.4716 120.5298 120.002 119.4511 120.5468 120.0328 119.9634 120.0038 109.0897 129.0396 121.8707 115.1616 126.1601 118.6784 119.4559 119.6733 120.8707 118.2964 117.286 124.4176 119.7545 120.3125 119.933 120.5293 120.6745 118.7962 116.8365 117.6179 125.5456 127.4722 120.7958 111.7317 109.745 109.8152 109.8508 108.9869 109.5351 108.8875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 19 19 12 12 12 11 11 11 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 18 8 8 25 25 20 20 26 26 43 43 21 21 43 43 5 5 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 15 15 4 4 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39 1 1 22 22 1 1 20 20 6 6 19 19 7 7 24 24 7 7 22 22 20 20 41 41 3 3 3 7 7 7 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 26 26 26 19 19 25 25 11 11 11 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 8 18 18 20 20 25 25 21 21 21 21 26 26 26 26 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 27 27 27 27 27 27 20 22 6 8 9 32 33 10 34 35 11 28 29 11 28 29 12 30 31 12 30 31 14 15 14 15 25 16 17 19 23 1 8 22 24 22 24 3 27 3 27 1 6 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 5 17 5 17 5 16 5 16 6 23 6 23 21 40 21 40 24 41 24 41 19 40 19 40 23 42 23 42 21 42 21 42 44 45 46 44 45 46 -0.0027 -179.9886 -0.0274 -179.9539 -62.7244 177.0728 60.2373 62.7291 -60.2124 -177.0225 -49.3522 -170.3675 70.615 159.3572 38.3419 -80.6756 49.333 -70.4464 169.6716 -159.9142 80.3064 -39.5756 120.0025 -59.9945 -29.9011 150.1019 -179.9008 89.9893 -90.009 -0.0498 179.9319 0.0481 179.9681 -0.022 179.9974 -179.9903 0.0291 0.1954 179.9983 -179.8366 -0.0338 179.9189 -0.0005 54.4264 173.3867 -67.3898 177.4551 -63.5846 55.6388 -64.7448 54.2154 173.4389 -54.4477 67.345 -173.4808 65.2304 -172.9769 -53.8027 -176.3184 -54.5257 64.6485 -179.9904 -0.7769 0.0067 179.2202 179.9907 -0.732 -0.0064 179.2709 0.0 179.7776 -179.2374 0.5402 -0.0007 179.8858 -179.2892 0.5973 179.9943 -0.0073 0.2191 -179.7826 -179.994 0.0077 0.1208 -179.8775 0.0304 -179.9527 -179.9825 0.0344 179.9617 -0.0324 -0.0226 179.9833 179.994 0.0105 -0.025 179.9916 -179.9791 0.0145 0.0012 179.9949 179.9878 -0.007 0.0075 -179.9874 0.0046 179.9995 179.9881 -0.0169 118.0743 -1.7119 -121.4414 -61.7435 178.4703 58.7407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 276 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 46 46 46 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= 20910 NPrTT= 106653 LenC2= 13952 LenP2D= 43029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.55D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00124 0.00407 0.00567 0.00840 0.00923 0.01417 0.01534 0.01677 0.01716 0.01750 0.01854 0.01929 0.01969 0.01996 0.02011 0.02022 0.02037 0.02063 0.02096 0.02102 0.02120 0.02141 0.02165 0.02167 0.02180 0.02196 0.02245 0.02363 0.02772 0.02939 0.03331 0.04021 0.04351 0.04958 0.05185 0.05569 0.05765 0.06290 0.06424 0.06668 0.06941 0.07433 0.08698 0.09024 0.09142 0.09556 0.10962 0.11552 0.11696 0.13366 0.15102 0.15539 0.15739 0.15921 0.15993 0.16013 0.16027 0.16122 0.16133 0.16170 0.16500 0.16766 0.16947 0.17479 0.21188 0.21987 0.22518 0.22673 0.23048 0.23381 0.23670 0.23815 0.24057 0.24498 0.24763 0.25140 0.25607 0.25819 0.26645 0.27675 0.28519 0.29731 0.30683 0.31676 0.32342 0.32572 0.33890 0.34016 0.34052 0.34099 0.34183 0.34286 0.34352 0.34448 0.34522 0.34566 0.34646 0.34799 0.35096 0.35105 0.35184 0.35233 0.35282 0.35599 0.35888 0.37736 0.39000 0.39720 0.40221 0.41226 0.41657 0.41918 0.42982 0.43986 0.44278 0.44684 0.44861 0.45307 0.45736 0.46021 0.46434 0.46525 0.47311 0.47692 0.50391 0.51522 0.54595 0.56619 0.61822 0.80930 0.90509 RFO step: Lambda=-5.44631881D-08. 1 2 0.00096225 0.00000061 0.00000049 0.00000013 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 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 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 3.40424 3.54367 2.77858 2.77553 2.39295 2.80230 2.79668 2.64877 2.50747 2.66560 2.63573 2.50723 2.69022 2.64218 1.93175 2.63056 2.90871 2.07807 2.10109 2.91542 2.10091 2.08181 2.08257 2.10035 2.10073 2.08277 2.72075 2.71234 2.63847 2.06634 2.64335 2.06558 2.70027 2.06818 2.69291 2.06918 2.72500 2.65619 2.68200 2.68065 2.70600 2.06114 2.64505 2.06637 2.07388 2.88609 2.08550 2.08560 2.08638 1.51658 1.90314 1.96593 2.13665 2.12894 1.98849 1.95241 2.24757 2.00910 2.02651 2.01023 1.93795 1.93261 1.90525 1.90658 1.89971 1.88054 1.92967 1.92757 1.92021 1.91327 1.88011 1.89202 1.93491 1.84445 1.91746 1.93092 1.92066 1.91412 1.95376 1.91486 1.84546 1.91119 1.92611 1.91134 2.11534 2.12039 2.04728 2.12034 2.09989 2.06248 2.11091 2.10804 2.06389 2.10684 2.10982 2.06641 2.11771 2.10975 2.05567 2.20030 2.01973 2.06313 1.92093 2.22436 2.13790 2.03013 2.18062 2.07243 2.14103 2.03602 2.10613 2.05179 2.14625 2.08515 2.08330 2.07826 2.12163 2.11482 2.08309 2.08527 2.00470 1.96913 2.30932 2.15609 2.12589 2.00121 1.90043 1.90067 1.99226 1.86998 1.89847 1.89827 0.00463 -3.13700 -0.00506 -3.13970 -1.04170 -3.13455 1.08498 1.03727 -1.08823 3.13534 -0.91787 -3.03909 1.17656 2.55788 0.43666 -1.63087 0.89849 -1.22219 2.97304 -2.57557 1.58693 -0.50103 2.72775 -0.43443 -0.04895 3.07207 -3.12732 0.03427 -3.11537 0.00001 3.14084 0.00384 3.13676 0.00397 -3.13760 -3.13986 0.00175 -0.00124 3.14074 -3.14058 0.00141 -3.08729 0.06284 0.98842 3.02883 -1.13638 3.12480 -1.11798 1.00000 -1.10930 0.93110 3.04908 -0.96526 1.16235 -3.01560 1.16385 -2.99173 -0.88649 -3.06397 -0.93637 1.16887 3.10433 -0.07105 -0.01751 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0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00007 0.00014 0.00010 -0.00016 0.00006 0.00002 0.00002 -0.00004 0.00013 0.00008 0.00005 0.00008 -0.00010 -0.00006 -0.00006 0.00007 -0.00004 0.00005 -0.00005 -0.00003 -0.00001 0.00002 0.00004 0.00006 -0.00007 -0.00002 -0.00003 -0.00006 -0.00002 -0.00001 0.00008 0.00000 0.00001 -0.00002 0.00008 -0.00007 0.00001 0.00004 -0.00005 0.00005 0.00005 -0.00010 0.00004 -0.00001 -0.00002 0.00000 -0.00006 0.00006 -0.00009 0.00012 -0.00003 0.00007 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00000 0.00002 -0.00007 0.00005 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00011 -0.00008 0.00019 0.00004 0.00007 -0.00011 0.00008 -0.00003 -0.00013 0.00009 0.00001 -0.00001 -0.00020 -0.00015 0.00024 -0.00002 0.00003 0.00008 0.00006 0.00004 -0.00001 0.00000 0.00011 0.00015 0.00014 -0.00044 -0.00041 -0.00042 -0.00001 0.00003 0.00004 0.00056 0.00060 0.00060 0.00064 0.00065 0.00007 0.00007 -0.00023 0.00049 0.00043 0.00003 0.00014 -0.00020 0.00013 -0.00003 -0.00001 0.00008 0.00009 0.00006 0.00009 -0.00004 -0.00002 -0.00093 -0.00125 -0.00005 -0.00003 -0.00013 0.00000 0.00002 -0.00008 -0.00016 -0.00014 -0.00024 -0.00008 -0.00009 -0.00003 -0.00012 -0.00013 -0.00007 -0.00017 -0.00018 -0.00012 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00006 0.00005 0.00004 0.00003 0.00004 0.00008 -0.00002 0.00003 -0.00012 -0.00006 -0.00010 -0.00004 0.00006 0.00001 0.00002 -0.00003 0.00015 0.00005 0.00010 0.00000 -0.00002 -0.00003 0.00004 0.00003 -0.00016 -0.00009 -0.00005 0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 0.00003 -0.00001 0.00004 0.00006 0.00000 -0.00001 -0.00007 0.00251 0.00237 0.00249 0.00249 0.00235 0.00247 3.40411 3.54404 2.77850 2.77560 2.39290 2.80221 2.79667 2.64880 2.50737 2.66551 2.63576 2.50718 2.69023 2.64221 1.93175 2.63052 2.90877 2.07804 2.10112 2.91540 2.10092 2.08178 2.08257 2.10035 2.10072 2.08276 2.72077 2.71236 2.63846 2.06632 2.64337 2.06555 2.70028 2.06819 2.69285 2.06918 2.72498 2.65621 2.68198 2.68064 2.70597 2.06113 2.64507 2.06637 2.07388 2.88613 2.08549 2.08560 2.08638 1.51656 1.90312 1.96587 2.13679 2.12904 1.98834 1.95247 2.24760 2.00912 2.02647 2.01036 1.93803 1.93267 1.90533 1.90648 1.89965 1.88049 1.92975 1.92752 1.92026 1.91323 1.88008 1.89201 1.93493 1.84449 1.91752 1.93085 1.92065 1.91409 1.95371 1.91484 1.84545 1.91127 1.92611 1.91135 2.11532 2.12047 2.04721 2.12035 2.09993 2.06243 2.11096 2.10809 2.06379 2.10687 2.10980 2.06639 2.11771 2.10969 2.05573 2.20021 2.01985 2.06310 1.92101 2.22432 2.13785 2.03012 2.18059 2.07247 2.14101 2.03604 2.10614 2.05181 2.14617 2.08520 2.08329 2.07830 2.12160 2.11481 2.08313 2.08524 2.00459 1.96905 2.30951 2.15612 2.12596 2.00110 1.90051 1.90064 1.99213 1.87007 1.89848 1.89826 0.00443 -3.13714 -0.00482 -3.13972 -1.04167 -3.13447 1.08505 1.03730 -1.08824 3.13534 -0.91776 -3.03894 1.17670 2.55743 0.43625 -1.63129 0.89849 -1.22215 2.97308 -2.57502 1.58752 -0.50043 2.72839 -0.43378 -0.04888 3.07213 -3.12755 0.03475 -3.11495 0.00005 3.14098 0.00364 3.13688 0.00395 -3.13762 -3.13978 0.00184 -0.00118 3.14083 -3.14062 0.00139 -3.08821 0.06159 0.98837 3.02879 -1.13651 3.12480 -1.11796 0.99992 -1.10946 0.93096 3.04884 -0.96534 1.16226 -3.01563 1.16373 -2.99186 -0.88656 -3.06414 -0.93655 1.16875 3.10433 -0.07104 -0.01752 3.09030 -3.10746 0.00574 0.01432 3.12752 0.00670 3.13145 -3.10182 0.02293 -0.00038 3.12952 -3.11429 0.01561 3.14096 0.00765 0.01579 -3.11752 3.13821 -0.01082 0.00796 -3.14107 -0.00373 3.13848 3.13784 -0.00313 -3.14034 0.00174 0.00127 -3.13983 -3.13840 0.00179 0.00251 -3.14049 -3.14043 0.00070 0.00113 -3.14093 3.13987 -0.00080 -0.00169 3.14082 -0.00020 3.14046 -3.14035 0.00031 1.01085 -1.02281 3.13570 -2.13115 2.11837 -0.00630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000011 0.005280 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.075650e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 23 23 24 26 27 27 27 19 25 11 12 26 9 10 13 8 18 20 25 21 26 43 25 11 28 29 12 30 31 32 33 34 35 14 15 16 36 17 37 18 38 18 39 20 22 23 22 24 40 24 41 42 27 44 45 46 1.8014 1.8752 1.4704 1.4687 1.2663 1.4829 1.4799 1.4017 1.3269 1.4106 1.3948 1.3268 1.4236 1.3982 1.0222 1.392 1.5392 1.0997 1.1118 1.5428 1.1118 1.1016 1.102 1.1115 1.1117 1.1022 1.4398 1.4353 1.3962 1.0935 1.3988 1.0931 1.4289 1.0944 1.425 1.095 1.442 1.4056 1.4193 1.4185 1.432 1.0907 1.3997 1.0935 1.0975 1.5273 1.1036 1.1037 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 11 9 9 10 8 20 21 21 26 5 4 4 4 11 11 28 4 4 4 12 12 30 2 2 2 9 9 32 2 2 2 10 10 34 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 1 1 20 6 6 19 7 7 22 19 19 21 20 20 24 21 21 23 1 1 6 3 3 7 26 26 26 44 44 45 1 2 4 4 4 5 6 7 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116.6552 120.6726 117.5588 122.9709 119.4703 119.364 119.0755 121.5604 121.1702 119.3524 119.4773 114.8609 112.823 132.3145 123.5347 121.8045 114.6608 108.8864 108.9003 114.1482 107.1418 108.7744 108.7628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 19 19 12 12 12 11 11 11 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 18 8 8 25 25 20 20 26 26 43 43 21 21 43 43 5 5 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 15 15 4 4 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39 1 1 22 22 1 1 20 20 6 6 19 19 7 7 24 24 7 7 22 22 20 20 41 41 3 3 3 7 7 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 26 26 19 19 25 25 11 11 11 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 8 18 18 20 20 25 25 21 21 21 21 26 26 26 26 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 27 27 27 27 27 20 22 6 8 9 32 33 10 34 35 11 28 29 11 28 29 12 30 31 12 30 31 14 15 14 15 25 16 17 19 23 1 8 22 24 22 24 3 27 3 27 1 6 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 5 17 5 17 5 16 5 16 6 23 6 23 21 40 21 40 24 41 24 41 19 40 19 40 23 42 23 42 21 42 21 42 44 45 46 44 45 0.2652 -179.7367 -0.2901 -179.8915 -59.6852 -179.5964 62.1648 59.431 -62.351 179.6416 -52.5902 -174.1269 67.4121 146.5554 25.0188 -93.4422 51.4799 -70.0262 170.3424 -147.5695 90.9244 -28.707 156.2883 -24.8908 -2.8045 176.0164 -179.1823 1.9633 -178.4977 0.0008 179.9566 0.2198 179.723 0.2275 -179.7714 -179.9006 0.1005 -0.0713 179.9514 -179.9421 0.0806 -176.8885 3.6006 56.6325 173.5389 -65.11 179.0381 -64.0554 57.2956 -63.5582 53.3482 174.6992 -55.305 66.5977 -172.7809 66.6837 -171.4136 -50.7922 -175.5527 -53.65 66.9714 177.8652 -4.0711 -1.0033 177.0604 -178.0424 0.328 0.8226 179.193 0.3804 179.4164 -177.7235 1.3126 -0.024 179.3035 -178.4346 0.8929 179.9704 0.4416 0.9108 -178.618 179.8022 -0.6206 0.4546 -179.9683 -0.2223 179.8191 179.7795 -0.1791 -179.9276 0.1014 0.0703 -179.9007 -179.8078 0.1075 0.147 -179.9377 -179.9319 0.0402 0.067 -179.9609 179.9027 -0.0475 -0.0962 179.9535 -0.015 179.9352 -179.9281 0.022 57.7738 -58.7388 179.5198 -122.2485 121.2389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 362.30059999999975 AuxInfo=1/0/N:27,16,17,24,14,15,23,9,10,11,12,22,26,18,21,13,20,19,25,7,6,5,8,4,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,25.1/rA:46SOO1NN2N2NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s4;s4;s2s9;s2s10;s4;s13;s13;s14;s15;s5s16s17;s1;s6s19;s7;s19s21;s20;s21s23;s1s6s8;s3s7;s26;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s22;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.299934 0.000000 5.163182 16.427854 0.000000 8.564053 2.810399 13.717799 0.000000 3.768533 8.416780 8.718278 5.615586 0.000000 2.579162 11.057266 6.512959 8.252651 2.647403 0.000000 5.237949 16.358448 2.357375 13.567557 8.133711 5.583485 0.000000 2.632496 8.955151 7.729754 6.159975 1.253443 2.375834 7.407673 0.000000 9.649324 2.425483 14.804950 1.469285 6.440444 9.074114 14.513301 7.150392 0.000000 9.147877 2.426055 14.239652 1.466989 6.473530 9.053475 14.224338 6.888820 2.479160 0.000000 10.846784 1.427424 15.984364 2.448593 7.831980 10.463343 15.820599 8.441361 1.524398 2.853934 0.000000 10.427625 1.427122 15.490864 2.447004 7.857914 10.446614 15.570462 8.233078 2.853062 1.524646 2.346878 0.000000 7.260430 4.204463 12.423384 1.398655 4.216931 6.854981 12.198743 4.794501 2.460684 2.480869 3.725964 3.738554 0.000000 6.708077 5.036392 11.821712 2.444321 3.694042 6.246973 11.553152 4.269051 3.556071 2.927957 4.836024 4.419412 1.409486 0.000000 6.709176 5.113631 11.823550 2.444138 3.693684 6.247813 11.555285 4.268725 3.084536 3.728010 4.309615 4.766886 1.409491 2.416042 0.000000 5.508941 6.406328 10.579738 3.721368 2.419374 4.887612 10.209039 3.038119 4.738529 4.299795 6.097178 5.781191 2.441012 1.394908 2.789878 0.000000 5.510135 6.467274 10.581670 3.721259 2.418610 4.888523 10.211323 3.037471 4.395765 4.879893 5.688756 6.050994 2.440973 2.789702 1.395009 2.415943 0.000000 4.799091 7.019266 9.901647 4.217167 1.398419 4.040554 9.467019 2.175198 5.078520 5.109570 6.454610 6.477880 2.818512 2.415912 2.416127 1.394772 1.394865 0.000000 1.724162 12.679802 4.193254 9.894610 4.583664 2.351478 3.684067 3.741316 10.877449 10.555823 12.162923 11.891899 8.535392 7.926942 7.928554 6.616410 6.618198 5.853232 0.000000 2.550387 12.383626 5.288266 9.576916 4.005480 1.387432 4.201284 3.522281 10.433274 10.336823 11.802503 11.722122 8.183598 7.557484 7.558794 6.193464 6.194913 5.384313 1.398182 0.000000 4.067023 15.022488 3.011042 12.224429 6.751140 4.187774 1.396143 6.068544 13.147994 12.909078 14.472581 14.267800 10.847587 10.205846 10.207814 8.854465 8.856599 8.095884 2.405062 2.805152 0.000000 2.827468 14.031562 2.851712 11.258200 5.987797 3.666686 2.412479 5.122976 12.261514 11.885658 13.527488 13.206390 9.910072 9.293913 9.295899 7.989976 7.992151 7.251912 1.404241 2.449522 1.397236 0.000000 3.897860 13.527344 5.358612 10.727919 5.112334 2.496020 3.692845 4.826637 11.494892 11.529459 12.906702 12.936085 9.329264 8.686844 8.688114 7.307955 7.309322 6.510752 2.417246 1.411900 2.421296 2.817565 0.000000 4.485127 14.794994 4.384632 11.989325 6.388746 3.741454 2.409323 5.950161 12.804130 12.751198 14.192531 14.147597 10.592910 9.940991 9.942624 8.561353 8.563112 7.781393 2.776695 2.430408 1.390499 2.424774 1.397963 0.000000 1.708050 10.313500 6.516328 7.515032 2.202526 1.309586 6.057519 1.362158 8.472633 8.236111 9.782707 9.589814 6.141599 5.566078 5.566446 4.265960 4.266272 3.436449 2.416847 2.201449 4.709669 3.816230 3.562617 4.613375 0.000000 5.641543 16.931957 1.226679 14.175465 8.932716 6.520825 1.400673 8.064421 15.197955 14.760631 16.441867 16.060582 12.840163 12.211210 12.213588 10.911497 10.914033 10.201192 4.352323 5.187042 2.514840 2.949739 4.932317 3.746098 6.765927 0.000000 7.148982 18.435528 2.381926 15.674654 10.385458 7.913103 2.408458 9.550353 16.684483 16.262529 17.937623 17.567269 14.334036 13.694764 13.697177 12.383405 12.385951 11.674072 5.820960 6.549118 3.768777 4.427516 6.099157 4.783061 8.237796 1.508143 0.000000 9.444937 3.358778 14.555765 2.138359 6.180645 8.751120 14.188146 6.941129 1.095490 3.425146 2.144494 3.816669 2.655467 3.888015 2.750334 4.848805 3.994876 4.891969 10.600446 10.104625 12.821880 11.981543 11.121257 12.435968 8.217866 14.908069 16.380184 0.000000 10.021405 2.722551 15.171969 2.094041 6.624337 9.235862 14.756350 7.452543 1.097025 2.809001 2.158722 3.314729 2.885309 3.641075 3.672649 4.807179 4.831163 5.305590 11.158685 10.615306 13.375337 12.556846 11.605671 12.946862 8.741943 15.505584 16.979419 1.772047 0.000000 9.503461 2.720052 14.578254 2.100242 6.669577 9.223617 14.455326 7.188413 2.816601 1.096917 3.317821 2.152706 2.914202 2.980982 4.282832 4.345130 5.323194 5.348299 10.825760 10.521561 13.128341 12.165313 11.652807 12.899380 8.501387 15.046479 16.535623 3.829406 2.705980 0.000000 8.538369 3.358821 13.546803 2.125953 6.231702 8.707077 13.670100 6.463145 3.418163 1.096341 3.810853 2.144420 2.677101 2.849811 3.868670 4.084769 4.850809 4.938549 10.019803 9.925971 12.391507 11.306008 11.175688 12.335575 7.786666 14.127332 15.628568 4.238047 3.819148 1.781664 0.000000 11.709159 2.048324 16.846920 3.395588 8.550568 11.165591 16.589023 9.249085 2.158816 3.845672 1.094637 3.283771 4.579453 5.673373 5.056036 6.893852 6.395502 7.202891 12.959680 12.521202 15.228203 14.335813 13.566203 14.878638 10.568203 17.260756 18.747188 2.499857 2.456050 4.131850 4.853251 0.000000 10.735798 2.069260 15.813058 2.779960 7.953137 10.537895 15.760740 8.448250 2.178463 3.256323 1.096855 2.597401 3.957315 5.203609 4.299290 6.396170 5.684909 6.597765 12.110107 11.838715 14.438548 13.444719 12.987089 14.232820 9.782507 16.320194 17.816403 2.471195 3.077958 3.982327 4.006999 1.768897 0.000000 10.309281 2.068586 15.310770 2.778095 7.978592 10.520973 15.507914 8.238618 3.255001 2.178355 2.596650 1.096790 3.968883 4.816109 4.759913 6.093534 6.049259 6.620405 11.835995 11.757891 14.231831 13.119411 13.016275 14.187553 9.588201 15.933451 17.441007 4.016640 3.979615 3.073046 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10.241173 12.736112 11.627230 11.506948 12.671592 8.008364 14.611513 16.137874 4.237067 3.798843 1.795274 0.000000 12.244900 2.062110 17.523698 3.444879 8.655992 11.463012 17.060100 9.596866 2.186140 3.872732 1.102047 3.324202 4.638487 5.907014 4.970193 7.109774 6.354385 7.329355 13.420781 12.849419 15.641430 14.818595 13.819176 15.169899 10.893072 17.884406 19.373805 2.539378 2.470690 4.171074 4.883741 0.000000 11.284011 2.123158 16.532822 2.793600 7.795775 10.595785 16.121572 8.689761 2.185714 3.289538 1.111455 2.660977 3.877140 5.085464 4.254486 6.242368 5.587944 6.480972 12.483046 11.961159 14.714503 13.865978 12.963863 14.290032 9.984151 16.914969 18.404740 2.491335 3.095282 4.038200 4.035150 1.809551 0.000000 10.700794 2.120027 15.908641 2.790621 7.823558 10.610013 15.841752 8.389299 3.279359 2.181994 2.659975 1.111661 3.877187 4.473338 4.889373 5.748849 6.077635 6.471383 12.136693 11.892024 14.480661 13.456625 13.063741 14.290692 9.745545 16.457522 17.971658 4.069476 3.988800 3.097787 2.440260 3.646794 2.441121 0.000000 11.321532 2.061571 16.514487 3.436792 8.691161 11.477854 16.605125 9.128342 3.850908 2.185854 3.325191 1.102153 4.633092 4.997612 5.866555 6.363727 7.064893 7.308389 12.867163 12.733457 15.261870 14.161241 13.969241 15.163397 10.515565 17.142933 18.668851 4.884726 4.092898 2.466621 2.536755 4.110881 3.648922 1.808034 0.000000 6.948906 5.064320 12.171839 2.730764 4.666338 7.278280 12.246439 4.839134 4.147336 2.590832 5.124683 4.010158 2.204045 1.093457 3.456148 2.141642 3.908807 3.433125 8.508635 8.461570 10.914114 9.793326 9.759119 10.888892 6.214697 12.778614 14.305592 4.667001 4.408964 2.837286 1.964324 6.111227 5.332287 4.252187 4.456329 0.000000 8.429032 5.015512 13.562565 2.738867 4.545482 7.216540 12.861064 5.696158 2.707427 4.213861 3.858098 5.004009 2.204699 3.459864 1.093056 3.921205 2.144507 3.436972 9.344441 8.610606 11.437902 10.748750 9.490318 10.861003 6.840949 13.786518 15.238273 1.923524 3.361338 4.750972 4.644163 4.389583 3.806598 4.987718 6.058594 4.383801 0.000000 4.484026 7.350036 9.740007 4.644337 2.785574 4.982235 9.773099 2.498784 5.943241 4.971422 7.119530 6.360573 3.469844 2.171614 3.922845 1.094432 3.435289 2.174177 6.038405 6.069706 8.447510 7.319286 7.414046 8.478908 3.817697 10.313232 11.839709 6.083707 6.245960 5.230276 4.353038 8.062299 7.177969 6.414128 6.886323 2.474439 5.015244 0.000000 6.517655 7.318184 11.404826 4.645537 2.565442 4.881736 10.516915 3.882300 5.051123 5.966115 6.282844 7.025516 3.463496 3.910831 2.174342 3.432218 1.094961 2.164297 7.147041 6.263866 9.098618 8.533838 7.051947 8.435341 4.748661 11.517608 12.931726 4.370395 5.551658 6.448296 6.037104 6.865980 6.153591 6.928054 8.006764 5.003256 2.478330 4.325265 0.000000 3.137068 14.893610 2.175022 12.084375 6.865075 4.608157 2.734980 5.764271 13.223792 12.567308 14.473013 13.903025 10.746191 9.699811 10.508482 8.341463 9.262906 8.056735 2.198633 3.498069 2.173535 1.090707 3.970522 3.459795 4.573788 2.769736 4.285974 13.038932 13.524209 12.805302 11.886736 15.349049 14.371683 13.790020 14.414917 10.054797 11.404903 7.604362 9.290365 0.000000 4.834733 13.800984 6.443292 10.937719 5.353706 2.755853 4.610645 5.231662 11.633567 11.952382 12.925225 13.214533 9.553992 9.128144 8.673685 7.817828 7.278157 6.740775 3.452462 2.172170 3.466098 3.973535 1.093477 2.181058 4.043393 5.941287 7.027005 11.052292 11.987228 12.300490 11.633226 13.565484 12.759927 13.062796 14.035250 9.951014 9.189902 7.720906 6.715432 5.063979 0.000000 5.681915 16.054905 4.888950 13.167258 7.488173 4.648661 2.627602 7.044778 13.966075 14.068440 15.262368 15.363772 11.767994 11.170239 11.009088 9.799808 9.611573 8.898334 3.896694 3.428257 2.189870 3.463082 2.162250 1.097451 5.682800 4.021995 4.791897 13.449054 14.302117 14.387154 13.643661 15.951156 15.094317 15.203079 16.116624 11.880222 11.600788 9.496943 9.141472 4.354008 2.512167 0.000000 6.205313 17.486956 3.222555 14.598833 8.953197 6.125716 1.022238 8.232907 15.533653 15.343155 16.825939 16.665877 13.201830 12.414311 12.618079 11.018365 11.242645 10.334385 4.490431 4.740429 2.075297 3.372592 3.922787 2.524814 6.844759 2.063479 2.529373 15.125231 15.852686 15.626445 14.801347 17.587986 16.670554 16.509991 17.323372 12.983440 13.320919 10.519453 10.921138 3.738743 4.621882 2.270672 0.000000 7.795172 19.485621 2.749892 16.669138 11.256782 8.637643 3.195499 10.296902 17.771671 17.202889 18.996275 18.492003 15.312436 14.331243 14.945036 12.961437 13.631835 12.544649 6.489652 7.277924 4.507747 5.105975 6.856907 5.552936 9.000309 2.154436 1.103599 17.498551 18.118123 17.489299 16.504864 19.857254 18.810852 18.295346 19.021185 14.718162 15.757585 12.267957 13.479607 4.710374 7.710849 5.520539 3.310255 0.000000 7.794049 19.523009 2.755982 16.677791 11.267494 8.635806 3.189461 10.296930 17.741365 17.208892 19.046472 18.575719 15.317537 14.321445 14.963054 12.951490 13.651880 12.551628 6.487274 7.274703 4.502715 5.103316 6.851568 5.546473 9.000057 2.154654 1.103652 17.480757 17.982675 17.388702 16.559831 19.872536 18.961786 18.483573 19.091023 14.692505 15.786950 12.242415 13.512186 4.709372 7.705068 5.512542 3.301312 1.775937 0.000000 7.859496 19.430829 3.368117 16.557549 10.975484 8.198228 2.575814 10.148551 17.552527 17.215674 18.837053 18.543411 15.170702 14.295232 14.668471 12.902295 13.309702 12.328852 6.304801 6.803487 3.989912 4.989872 6.096494 4.704042 8.783603 2.220608 1.104065 17.192938 17.859860 17.476638 16.612022 19.630914 18.683517 18.385714 19.143817 14.781857 15.411774 12.307495 13.041893 4.926889 6.806403 4.396058 2.187168 1.794766 1.794678 0.000000 0.9181077 0.0397670 0.0382481 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= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 106653 LenC2= 13653 LenP2D= 42107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.04D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 271 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1555.52824133195 -1555.54118930190 -0.012947969944 -1553.23042813255 2.310761169348 -1555.75124669496 -2.520818562416 -1555.78291336938 -0.031666674418 -1555.86898424472 -0.086070875336 -1555.96973568225 -0.100751437529 -1555.99951494892 -0.029779266673 -1556.00203698273 -0.002522033814 -1556.00229080013 -0.000253817401 -1556.00230821125 -0.000017411115 -1556.00237706331 -0.000068852062 -1556.00228812624 0.000088937070 -1556.00238523720 -0.000097110959 -1556.00239089791 -0.000005660705 -1556.00239109040 -0.000000192491 -1556.00239115002 -0.000000059626 -1556.00239115921 -0.000000009184 -1556.00239116068 -0.000000001474 -1556.00239116079 -0.000000000107 -1556.00239116081 -0.000000000018 -1556.00239116 21 1.551593911655e+03 -8.240944676286e+03 2.835544614675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578723. IVT= 322634 IEndB= 322634 NGot= 2818572288 MDV= 1563920914 LenX= 1563920914 LenY= 1563820617 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97597957e+00 -7.69859376e-01 4.27973636e-03 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 16 8 8 7 7 7 7 7 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 0.004108609 0.077656635 0.011626547 -0.030417114 -0.003371525 -0.012029142 -0.034167878 0.038870746 0.005898758 -0.002992714 0.010923114 0.016230701 -0.014878637 -0.043743304 -0.006798820 0.014351870 -0.027900365 -0.004120266 0.006152994 -0.000086907 -0.000139728 0.004609057 0.053834949 0.008146143 -0.001052522 0.006325099 0.003081059 0.002232624 -0.005221853 0.002555757 0.001812115 -0.014006734 0.009313393 0.006428461 0.010330637 -0.008049266 0.003208895 0.000145604 -0.004431344 -0.000221014 0.002760961 -0.006571644 -0.002631851 -0.003676328 0.006146197 -0.000600775 0.001728737 -0.009313276 -0.004307250 -0.003854244 0.010515555 -0.020644298 -0.003515306 -0.002019874 0.035036748 0.002838338 0.000346578 -0.004137474 -0.030662054 -0.004538221 0.004239394 0.029406865 0.004435518 -0.025299353 0.011454837 0.001729163 0.005304770 -0.006797516 -0.001045672 -0.014404951 -0.026773144 -0.003952318 -0.000531259 -0.033941359 -0.005090381 0.030801233 -0.032576603 -0.004871956 0.005665678 -0.000317369 -0.000598707 0.006253076 -0.000976068 0.002728730 -0.005574602 -0.009494837 -0.006444397 -0.004944747 -0.001130989 -0.013116690 0.006720729 0.001423136 0.000172787 -0.005999734 -0.003387841 -0.001357697 0.005524537 0.005044707 0.008627077 0.005622290 0.005696155 0.008160802 -0.004740214 0.000961749 -0.004737781 -0.004492907 0.001766847 -0.003357502 -0.003954836 0.001491790 0.004045161 0.004469141 -0.000553517 -0.004027767 0.004304205 -0.001141490 0.003822049 0.011029671 0.004896116 0.000743137 -0.003612530 -0.003975344 -0.000581017 0.004872065 -0.003915692 -0.000595962 0.004638840 -0.001025278 -0.000209876 0.005885948 -0.004809941 0.004473653 0.000472797 0.003020952 0.000546621 0.005860911 -0.003722367 -0.005346081 0.077656635 0.014111884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1556.06691250193 -1556.06693318774 -0.000020685809 -1556.06688269124 0.000050496499 -1556.06687906798 0.000003623262 -1556.06688364577 -0.000004577792 -1556.06688356664 0.000000079135 -1556.06688380139 -0.000000234747 -1556.06688382636 -0.000000024978 -1556.06688382745 -0.000000001090 -1556.06688382776 -0.000000000305 -1556.06688382775 0.000000000014 -1556.06688382769 0.000000000061 -1556.06688383 12 1.549536861635e+03 -8.133195021066e+03 2.783143109544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578723. IVT= 322634 IEndB= 322634 NGot= 2818572288 MDV= 1563920914 LenX= 1563920914 LenY= 1563820617 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.108009 -18.781330 -18.742607 -14.052851 -14.050407 -14.032635 -14.027750 -14.001863 -10.014852 -9.978188 -9.971342 -9.964188 -9.963257 -9.963187 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0.085553 0.090566 0.095629 0.102590 0.108075 0.111423 0.114475 0.115456 0.124514 0.126046 0.137843 0.142727 0.148255 0.151031 0.154588 0.158702 0.160696 0.161682 0.164016 0.170254 0.177124 0.179486 0.181096 0.184457 0.189431 0.195304 0.201791 0.206078 0.216660 0.221492 0.227447 0.241724 0.242785 0.246200 0.261598 0.263764 0.264313 0.267152 0.270295 0.279522 0.281153 0.288415 0.294716 0.296314 0.304339 0.308873 0.314032 0.315638 0.317093 0.319440 0.323912 0.328131 0.339145 0.343059 0.344594 0.346923 0.350253 0.352341 0.356041 0.363926 0.365013 0.365274 0.367719 0.378375 0.378899 0.387568 0.390423 0.396164 0.398599 0.406087 0.411090 0.415513 0.419779 0.424372 0.426265 0.429153 0.435510 0.439468 0.444220 0.445965 0.455447 0.459932 0.469916 0.480939 0.487329 0.495613 0.498838 0.504906 0.506593 0.521839 0.538782 0.545506 0.558376 0.562884 0.566416 0.583430 0.584548 0.601768 0.610904 0.620436 0.623584 0.629359 0.633149 0.642676 0.653642 0.664112 0.670225 0.674526 0.690071 0.698961 0.704555 0.713750 0.727016 0.747386 0.756793 0.769179 0.794000 0.804564 0.819549 0.828717 0.842473 0.856861 0.870762 0.874135 0.896167 0.911440 0.926217 0.927277 0.936770 0.948502 0.949749 0.954143 0.958652 0.968287 0.986496 0.998694 1.003953 1.013073 1.024200 1.025776 1.039900 1.048657 1.064241 1.073669 1.084795 1.091587 1.094439 1.114826 1.119625 1.128821 1.139811 1.153816 1.169017 1.181754 1.193245 1.195245 1.220165 1.275900 1.281040 1.355748 1.361313 1.385641 1.411708 1.432166 1.456299 1.478702 1.483738 1.503781 1.550150 1.678743 1.681422 5.099485 5.132372 5.227998 7.507250 22.274460 22.292816 22.402567 22.453035 22.473177 22.519066 22.550984 22.561079 22.562927 22.577868 22.581391 22.603896 22.619859 22.626771 22.638018 22.711637 22.716915 22.767170 22.777038 31.468872 31.482123 31.528330 31.551964 31.580567 41.499687 41.538898 191.779760 121.095796 29.118158 29.117442 22.044719 22.047139 22.046133 22.045559 22.045464 15.958858 15.954479 15.957295 15.957188 15.958273 15.958489 15.957151 15.957273 15.954012 15.952777 15.954155 15.954871 15.954369 15.954310 15.954674 15.954786 15.954224 15.955169 15.953683 18.392726 17.455394 17.459983 17.470954 2.367502 2.447026 2.049076 1.916659 1.891018 2.116279 1.600692 1.641475 1.907314 1.488562 1.903284 1.623762 1.610257 1.723657 1.790541 1.770813 1.570692 1.784731 1.723479 1.628504 1.503614 1.637602 1.544065 1.523652 1.155743 1.604555 1.667847 1.545208 1.476384 1.278135 1.180721 1.529290 1.469998 1.369569 1.387661 1.105463 1.323143 1.241713 1.418411 1.309715 1.187726 1.404597 1.611299 1.272628 1.122761 1.568222 1.606015 1.588227 1.827291 1.188386 1.705102 1.300270 1.255761 1.728857 1.488952 1.646709 1.753621 1.968844 1.585012 1.396373 1.689974 1.144974 2.125065 2.005072 1.587110 2.358104 1.659313 1.668651 2.000202 1.866290 1.807475 1.431497 1.474786 1.873740 2.092597 1.942226 2.030831 2.043106 1.399088 2.479280 1.397155 1.192089 1.478179 1.331358 1.336407 1.564304 1.663196 1.859878 1.276252 1.585400 1.280265 1.592373 1.339699 1.167801 1.458603 1.578440 1.530497 1.506292 1.314733 1.503641 0.981320 1.477673 1.624120 1.366797 1.555993 1.582625 1.727086 1.238320 1.390270 1.658784 1.318178 1.357437 2.250832 1.724827 1.335427 1.852638 1.745489 1.465149 1.296269 1.311533 1.757107 1.814875 1.995109 2.010841 1.440198 1.652956 1.495985 1.599217 1.414650 1.368845 1.518200 1.658532 1.449083 1.467412 1.728949 1.561243 1.618937 1.587190 1.491959 1.736621 2.019657 2.049667 2.193331 2.077853 1.654498 1.699172 2.116390 2.144533 1.824491 1.953821 2.465525 1.966924 1.859310 1.912308 2.118136 1.992148 1.660645 2.624505 1.937853 1.924411 2.395082 2.328407 1.535348 2.241975 2.270118 2.138837 1.898403 2.215452 1.838395 3.161220 2.094508 2.173016 2.380891 2.601680 2.276375 2.261405 2.143578 2.240619 2.118279 2.572510 2.525686 2.739453 3.034754 2.268091 2.343726 2.227241 2.144058 2.527297 2.450186 2.052530 2.447739 2.065456 2.435798 2.554086 2.439807 2.160392 2.194689 2.261637 2.675788 2.468540 2.527531 2.959323 2.799605 2.457061 2.468186 2.861955 2.889064 2.824331 2.843827 2.846208 2.960863 2.828513 2.845263 2.840902 2.854394 2.844260 2.925681 2.968812 2.688807 2.869517 2.830681 2.696307 2.910518 2.962040 2.527416 2.748119 2.772340 2.760098 2.685142 2.620632 2.877032 2.907157 2.885210 2.758420 2.813531 2.656381 2.858181 2.641101 2.710590 2.676228 2.663192 2.666527 2.852339 3.033432 3.630113 3.864673 3.183699 2.988458 2.902966 4.049195 4.070157 4.230157 5.165994 4.988927 13.838911 13.883468 13.865463 29.828271 57.412418 57.411299 57.406262 57.406340 57.401725 57.412260 57.411474 57.403208 57.404797 57.401181 57.389028 57.386431 57.390020 57.389803 57.394815 57.399563 57.400174 57.382399 57.384120 80.092685 80.073137 80.069522 80.068104 80.042532 105.847659 105.846636 495.359629 1.549536861635D+03 PT25633.500S Fri Aug 4 15:36:59 2017 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 S O O N N N N N 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 0.447609 -0.225388 -0.218306 -0.208678 -0.049308 0.080148 -0.451401 0.045370 -0.386157 -0.378317 -0.317430 -0.335464 0.474177 -0.349944 -0.390199 -0.417416 -0.397063 0.373333 -0.414706 0.315323 0.557033 -0.387618 -0.295140 -0.471051 -0.562606 0.213487 -0.813125 0.223100 0.222189 0.205496 0.231523 0.218753 0.194222 0.195210 0.222473 0.239955 0.238672 0.239552 0.240756 0.325374 0.264945 0.235765 0.317365 0.239358 0.271588 0.236541 0.00000 -14.03263 -14.02775 -14.00186 -10.01485 -9.97819 -9.97134 -9.96419 -9.96326 -9.96319 -9.95597 -9.95550 -9.94249 -9.94188 -9.93084 -9.91800 -9.91755 -9.91593 -9.91556 -9.91507 -9.91433 -9.91151 -9.91007 -7.70913 -5.73071 -5.72694 -5.72047 -0.95794 -0.95722 -0.93559 -0.88930 -0.88024 -0.87076 -0.78848 -0.77430 -0.73802 -0.73039 -0.72432 -0.69810 -0.68942 -0.68354 -0.66538 -0.65109 -0.62080 -0.62045 -0.58120 -0.56348 -0.55783 -0.55524 -0.52697 -0.52542 -0.50515 -0.49727 -0.48562 -0.46725 -0.45277 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0.54558 0.91724 0.88160 0.83527 0.03341 0.17674 0.21378 1.17431 0.81414 0.74550 0.52853 0.92736 0.87916 0.83227 0.12031 0.13090 0.20661 1.17439 0.81400 0.75466 0.56294 0.93657 0.87095 0.79852 0.04787 0.14847 0.18289 1.17443 0.81398 0.75764 0.56439 0.92475 0.87777 0.79555 0.05463 0.18082 0.20546 1.17436 0.81404 0.76742 0.35625 0.85438 0.88928 0.85069 -0.00955 0.04157 0.14356 1.17440 0.81381 0.73875 0.72501 0.91310 0.85513 0.81971 0.03385 0.06077 0.22172 1.17436 0.81395 0.76769 0.34385 0.85988 0.89100 0.84219 -0.03957 -0.11694 0.11425 1.17439 0.81410 0.76513 0.31630 0.81162 0.91466 0.84055 -0.12138 -0.13456 0.10516 1.17429 0.81404 0.74509 0.57444 0.89321 0.92347 0.82537 0.03465 0.19054 0.20895 1.17438 0.81407 0.75333 0.54191 0.91409 0.90187 0.79951 0.01755 0.17679 0.21332 1.17433 0.81413 0.74625 0.55231 0.93029 0.87738 0.82133 0.18811 0.12149 0.22955 1.17450 0.81404 0.77854 0.50255 0.88340 0.82273 0.82212 0.11887 0.23574 0.24590 1.17458 0.81419 0.79453 0.24227 0.90739 0.80840 0.75288 0.05708 0.08714 0.13889 1.17419 0.81432 0.72647 0.71848 0.86374 0.93472 0.93931 0.14733 0.22360 0.23894 0.51518 0.26800 0.50956 0.25607 0.51009 0.25924 0.51392 0.26362 0.51464 0.26027 0.51162 0.28922 0.51162 0.29052 0.51465 0.25778 0.51735 0.25932 0.51771 0.26408 0.50888 0.21219 0.51116 0.23148 0.50161 0.17342 0.51167 0.22893 0.51500 0.26418 0.49695 0.19782 0.50333 0.23665 0.50333 0.23684 0.51119 0.27580 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 S O O N N N N N 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 0.274151 -0.238205 -0.254134 -0.189205 -0.058957 0.053955 -0.458674 -0.043636 -0.360710 -0.363108 -0.303617 -0.311046 0.493451 -0.337859 -0.359071 -0.291286 -0.349424 0.117995 -0.356254 0.349326 0.514020 -0.384050 -0.306817 -0.455166 -0.398398 0.222662 -0.781104 0.216818 0.234369 0.230673 0.222468 0.225092 0.199161 0.197854 0.227577 0.223338 0.218206 0.278938 0.257362 0.324977 0.259405 0.220822 0.305239 0.260024 0.259828 0.213011 0.00000 -8.79114971e-01 -8.52501226e-01 5.28008735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2345 -2.1668 1.3421 3.3896 -90.2644 -161.2543 -166.4289 -21.2726 10.1275 -3.7039 49.0515 -21.9384 -27.1131 -21.2726 10.1275 -3.7039 502.9510 -54.6774 22.3892 -98.8555 -214.3520 130.4888 -42.8982 -18.2817 22.1750 34.4581 -28400.2921 -1292.7726 -539.0724 -824.9226 505.2188 -283.5219 243.9221 194.2070 273.3761 -5436.1457 -5540.1390 -294.8972 0.2188 181.9612 -70.3383 0 -1556.0668838 4.375E-9 1.76E-5 36.4685743,-16.3106798,-20.1578945,-15.8156309,7.5295714,-2.753787 C01 [X(C19H19N5O2S1)] -0.879115 -0.8525012 0.5280087 @ 0.000043244 -0.000000727 -0.000005505 0.000009778 -0.000042632 0.000007185 0.000011904 -0.000030050 -0.000010589 0.000014723 -0.000012903 -0.000016731 0.000013590 0.000046691 -0.000063392 -0.000006867 0.000018286 -0.000000574 0.000005237 0.000001950 -0.000003914 -0.000049520 -0.000039865 0.000047241 0.000020729 0.000018399 0.000004991 -0.000016909 0.000002979 0.000008991 -0.000038848 0.000041108 -0.000008170 0.000026069 0.000028328 -0.000004286 -0.000019172 -0.000004388 0.000007879 0.000017771 -0.000000927 -0.000010315 0.000008278 0.000003316 0.000007951 -0.000019372 -0.000002045 -0.000004294 0.000010454 0.000028986 0.000002158 0.000040416 -0.000025831 0.000026120 -0.000039476 0.000013663 -0.000013093 0.000024288 0.000012284 0.000002594 -0.000010220 -0.000008313 0.000000621 0.000015168 -0.000002534 0.000005915 -0.000014355 0.000005793 0.000009200 0.000009798 0.000006128 -0.000004197 -0.000025444 -0.000048979 0.000023267 -0.000023205 0.000037904 0.000015354 0.000010556 0.000003919 0.000000325 -0.000014339 0.000017154 0.000000751 -0.000009067 -0.000012983 0.000000355 -0.000004908 -0.000010880 -0.000003199 -0.000013318 -0.000013572 -0.000007523 0.000004237 0.000002526 0.000004987 0.000003282 -0.000003142 0.000003928 -0.000004264 0.000001511 -0.000010725 -0.000001644 -0.000002342 -0.000005303 0.000008531 -0.000003351 0.000005109 0.000017581 0.000005279 -0.000000153 0.000006000 -0.000004193 -0.000006359 -0.000001975 0.000002481 0.000007730 -0.000004730 -0.000005278 -0.000010473 0.000003606 0.000002867 0.000007284 -0.000003788 0.000001602 0.000006802 0.000007567 -0.000000572 0.000001882 -0.000009398 -0.000010914 -0.000004222 0.000003537 -0.000012070 -0.000013977 -0.000005524 -0.000004660 -0.000001627 362.30059999999975 AuxInfo=1/0/N:27,16,17,24,14,15,23,9,10,11,12,22,26,18,21,13,20,19,25,7,6,5,8,4,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,25.1/rA:46SOO1NN2N2NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s4;s4;s2s9;s2s10;s4;s13;s13;s14;s15;s5s16s17;s1;s6s19;s7;s19s21;s20;s21s23;s1s6s8;s3s7;s26;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s22;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000105279 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H19N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.30059999999975 0 1 AuxInfo=1/0/N:27,16,17,24,14,15,23,9,10,11,12,22,26,18,21,13,20,19,25,7,6,5,8,4,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,25.1/rA:46SOO1NN2N2NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s4;s4;s2s9;s2s10;s4;s13;s13;s14;s15;s5s16s17;s1;s6s19;s7;s19s21;s20;s21s23;s1s6s8;s3s7;s26;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s22;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-411.inp" -scrdir="/scratch/" chk=000105279-Freq.chk nprocshared=4 mem=3GB #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 000105279 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 32 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 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| 0.000206 0.000046 0.081892 0.025321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.564891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2244.4481692923 316 736 316 100 100 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 46 46 46 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 0 362.30059999999975 AuxInfo=1/0/N:27,16,17,24,14,15,23,9,10,11,12,22,26,18,21,13,20,19,25,7,6,5,8,4,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,25.1/rA:46SOO1NN2N2NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s4;s4;s2s9;s2s10;s4;s13;s13;s14;s15;s5s16s17;s1;s6s19;s7;s19s21;s20;s21s23;s1s6s8;s3s7;s26;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s22;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.758174 0.000000 5.299636 17.048341 0.000000 8.952350 2.906269 14.251623 0.000000 3.972115 8.578682 9.019525 5.685321 0.000000 2.714553 11.437120 6.620867 8.542910 2.858988 0.000000 5.371622 16.859353 2.348325 13.983199 8.404124 5.650096 0.000000 2.734831 9.287012 7.938022 6.413625 1.326894 2.486917 7.576704 0.000000 10.115878 2.478526 15.398088 1.482912 6.590621 9.419223 14.978417 7.481673 0.000000 9.439228 2.496161 14.703517 1.479942 6.609151 9.419857 14.657630 7.112160 2.465529 0.000000 11.355860 1.470360 16.644216 2.491368 7.878586 10.716558 16.263570 8.751013 1.539221 2.886521 0.000000 10.784070 1.468747 16.032650 2.484797 7.901531 10.726286 15.987581 8.454567 2.866870 1.542775 2.393400 0.000000 7.625045 4.304249 12.918438 1.401668 4.284479 7.141505 12.595412 5.036811 2.528333 2.520348 3.750666 3.746970 0.000000 6.563164 5.212338 11.854695 2.475560 3.783382 6.527534 11.733322 4.184639 3.816414 2.932033 4.957623 4.336625 1.439756 0.000000 7.476648 5.182454 12.677599 2.475178 3.704382 6.493443 12.101283 4.755058 2.994469 3.841192 4.263689 4.882338 1.435311 2.455331 0.000000 5.206048 6.571799 10.505132 3.753630 2.530784 5.169147 10.338672 2.790995 4.980657 4.326859 6.196989 5.705615 2.474307 1.396220 2.828672 0.000000 6.311250 6.547938 11.419518 3.750665 2.401088 5.119816 10.749179 3.580949 4.382174 4.984781 5.658011 6.129333 2.466098 2.816165 1.398802 2.448980 0.000000 5.016073 7.175714 10.228982 4.279278 1.410575 4.264340 9.753579 2.295406 5.237482 5.211809 6.519558 6.506228 2.878017 2.455436 2.461835 1.428919 1.425026 0.000000 1.801448 13.135264 4.260957 10.269206 4.807054 2.410014 3.745125 3.856015 11.316158 10.913388 12.591894 12.251308 8.891790 7.990887 8.502863 6.597611 7.202732 6.091517 0.000000 2.665850 12.777586 5.365683 9.883870 4.216673 1.394769 4.257780 3.625863 10.795039 10.701818 12.090098 12.018953 8.483397 7.784775 7.880472 6.401272 6.511536 5.607842 1.442006 0.000000 4.146344 15.466961 2.989813 12.584970 6.985850 4.227525 1.423604 6.190782 13.564188 13.291528 14.851823 14.620621 11.193463 10.363541 10.680348 8.967394 9.326285 8.342693 2.415142 2.836820 0.000000 2.880975 14.496602 2.898124 11.642650 6.212489 3.722858 2.493835 5.237113 12.709612 12.241451 13.980734 13.578780 10.272850 9.330278 9.907128 7.943665 8.607687 7.490027 1.405592 2.496536 1.418537 0.000000 4.017974 13.894392 5.404615 11.005363 5.326273 2.495416 3.730016 4.934478 11.818046 11.912616 13.115801 13.208544 9.605876 9.022694 8.865107 7.661044 7.470090 6.736350 2.462094 1.419255 2.466667 2.880143 0.000000 4.585468 15.179531 4.396254 12.286587 6.602916 3.744396 2.430268 6.056890 13.147431 13.131980 14.444308 14.440854 10.885185 10.217336 10.205435 8.834584 8.816089 8.007417 2.799368 2.433446 1.431955 2.476929 1.399700 0.000000 1.875229 10.657562 6.724848 7.775274 2.295650 1.326771 6.208465 1.392033 8.793248 8.503365 10.074028 9.838178 6.387232 5.576147 5.977385 4.182687 4.696676 3.564285 2.528947 2.254786 4.811625 3.931381 3.610290 4.676467 0.000000 5.831515 17.545663 1.266294 14.702011 9.264142 6.646302 1.398184 8.302589 15.775890 15.263482 17.044962 16.595983 13.336564 12.367126 12.964744 10.988104 11.650992 10.555534 4.465087 5.290797 2.544554 3.066808 4.995999 3.777471 6.994013 0.000000 7.358515 19.062750 2.444277 16.213511 10.735268 8.054653 2.463613 9.806812 17.271284 16.788272 18.544218 18.118858 14.843243 13.888716 14.439144 12.507248 13.110423 12.045780 5.956543 6.674313 3.847901 4.571088 6.188099 4.852885 8.481755 1.527256 0.000000 9.983560 3.420519 15.210542 2.136059 6.245708 9.002993 14.629537 7.277774 1.099666 3.417730 2.166553 3.851098 2.671297 4.092035 2.560521 5.038005 3.898321 4.986483 11.042166 10.395042 13.207134 12.446508 11.325653 12.686103 8.516521 15.504167 16.976692 0.000000 10.430044 2.751996 15.689440 2.125480 6.992663 9.777445 15.292881 7.839664 1.111848 2.776922 2.170489 3.302499 3.067386 4.187223 3.581554 5.344329 4.882886 5.661538 11.641056 11.138990 13.885963 13.024048 12.163625 13.482457 9.142669 16.077623 17.570943 1.786294 0.000000 9.697252 2.810565 14.926769 2.139040 6.993654 9.757034 14.928555 7.438414 2.816613 1.111756 3.370254 2.183609 3.058408 3.318534 4.364156 4.672974 5.461434 5.620482 11.194337 11.019043 13.573955 12.505871 12.240772 13.443037 8.819890 15.508684 17.032029 3.823041 2.671461 0.000000 8.786910 3.420217 13.995696 2.126070 6.289727 9.016472 14.074667 6.624261 3.410647 1.101649 3.842987 2.151398 2.661441 2.562664 4.062203 3.878316 4.993501 4.949851 10.336665 10.241174 12.736112 11.627230 11.506949 12.671592 8.008364 14.611514 16.137875 4.237067 3.798843 1.795274 0.000000 12.244900 2.062111 17.523698 3.444879 8.655992 11.463012 17.060099 9.596866 2.186140 3.872732 1.102047 3.324202 4.638488 5.907014 4.970193 7.109774 6.354384 7.329355 13.420781 12.849419 15.641430 14.818594 13.819176 15.169898 10.893072 17.884407 19.373806 2.539378 2.470689 4.171074 4.883742 0.000000 11.284011 2.123158 16.532822 2.793600 7.795775 10.595784 16.121571 8.689761 2.185714 3.289539 1.111455 2.660977 3.877141 5.085464 4.254485 6.242368 5.587943 6.480971 12.483046 11.961159 14.714503 13.865978 12.963863 14.290032 9.984151 16.914969 18.404740 2.491334 3.095281 4.038200 4.035150 1.809551 0.000000 10.700794 2.120027 15.908641 2.790621 7.823558 10.610013 15.841752 8.389298 3.279358 2.181994 2.659974 1.111661 3.877187 4.473338 4.889372 5.748849 6.077635 6.471382 12.136693 11.892024 14.480661 13.456625 13.063741 14.290691 9.745545 16.457522 17.971658 4.069476 3.988800 3.097786 2.440259 3.646794 2.441122 0.000000 11.321532 2.061571 16.514487 3.436793 8.691161 11.477855 16.605125 9.128343 3.850908 2.185854 3.325191 1.102153 4.633093 4.997613 5.866555 6.363727 7.064892 7.308389 12.867164 12.733457 15.261871 14.161241 13.969241 15.163397 10.515565 17.142933 18.668852 4.884726 4.092898 2.466621 2.536754 4.110881 3.648923 1.808034 0.000000 6.948906 5.064321 12.171838 2.730765 4.666338 7.278279 12.246438 4.839134 4.147336 2.590832 5.124683 4.010158 2.204045 1.093457 3.456148 2.141642 3.908806 3.433125 8.508635 8.461569 10.914114 9.793325 9.759119 10.888892 6.214696 12.778614 14.305592 4.667002 4.408965 2.837287 1.964325 6.111228 5.332288 4.252187 4.456330 0.000000 8.429031 5.015512 13.562565 2.738867 4.545481 7.216540 12.861064 5.696157 2.707427 4.213861 3.858098 5.004009 2.204699 3.459863 1.093055 3.921204 2.144506 3.436971 9.344441 8.610605 11.437902 10.748749 9.490318 10.861003 6.840948 13.786518 15.238273 1.923524 3.361339 4.750972 4.644164 4.389583 3.806598 4.987718 6.058594 4.383800 0.000000 4.484027 7.350035 9.740007 4.644337 2.785575 4.982235 9.773099 2.498783 5.943241 4.971422 7.119529 6.360573 3.469843 2.171614 3.922845 1.094432 3.435288 2.174177 6.038405 6.069706 8.447511 7.319286 7.414046 8.478908 3.817697 10.313232 11.839709 6.083707 6.245961 5.230276 4.353039 8.062299 7.177969 6.414128 6.886323 2.474438 5.015243 0.000000 6.517655 7.318184 11.404826 4.645536 2.565442 4.881736 10.516914 3.882300 5.051123 5.966115 6.282843 7.025515 3.463496 3.910830 2.174342 3.432218 1.094961 2.164297 7.147041 6.263866 9.098619 8.533837 7.051947 8.435341 4.748661 11.517608 12.931727 4.370395 5.551659 6.448296 6.037104 6.865980 6.153591 6.928053 8.006764 5.003256 2.478329 4.325264 0.000000 3.137068 14.893610 2.175022 12.084376 6.865076 4.608158 2.734980 5.764271 13.223793 12.567308 14.473013 13.903025 10.746191 9.699811 10.508482 8.341463 9.262907 8.056735 2.198633 3.498069 2.173535 1.090707 3.970522 3.459795 4.573788 2.769736 4.285975 13.038932 13.524210 12.805302 11.886736 15.349049 14.371683 13.790020 14.414917 10.054797 11.404902 7.604362 9.290365 0.000000 4.834732 13.800984 6.443292 10.937718 5.353705 2.755853 4.610644 5.231662 11.633567 11.952382 12.925225 13.214532 9.553991 9.128144 8.673686 7.817828 7.278158 6.740775 3.452461 2.172170 3.466098 3.973534 1.093476 2.181057 4.043393 5.941287 7.027005 11.052292 11.987228 12.300489 11.633226 13.565484 12.759927 13.062796 14.035250 9.951013 9.189901 7.720906 6.715432 5.063979 0.000000 5.681914 16.054904 4.888950 13.167258 7.488172 4.648661 2.627601 7.044778 13.966075 14.068440 15.262367 15.363771 11.767994 11.170239 11.009088 9.799807 9.611573 8.898334 3.896693 3.428256 2.189870 3.463081 2.162250 1.097451 5.682799 4.021995 4.791897 13.449054 14.302117 14.387153 13.643661 15.951156 15.094317 15.203078 16.116624 11.880221 11.600787 9.496943 9.141472 4.354008 2.512167 0.000000 6.205313 17.486956 3.222555 14.598833 8.953197 6.125716 1.022238 8.232907 15.533653 15.343155 16.825939 16.665877 13.201830 12.414311 12.618079 11.018365 11.242645 10.334385 4.490431 4.740429 2.075297 3.372592 3.922787 2.524814 6.844759 2.063479 2.529373 15.125231 15.852687 15.626445 14.801347 17.587986 16.670554 16.509991 17.323373 12.983439 13.320918 10.519453 10.921138 3.738743 4.621882 2.270672 0.000000 7.795171 19.485620 2.749891 16.669138 11.256781 8.637642 3.195499 10.296902 17.771671 17.202888 18.996274 18.492003 15.312435 14.331243 14.945036 12.961436 13.631835 12.544649 6.489651 7.277924 4.507746 5.105975 6.856907 5.552936 9.000309 2.154435 1.103598 17.498550 18.118123 17.489298 16.504864 19.857254 18.810852 18.295346 19.021185 14.718161 15.757584 12.267957 13.479606 4.710373 7.710848 5.520538 3.310255 0.000000 7.794049 19.523009 2.755982 16.677791 11.267494 8.635806 3.189462 10.296930 17.741365 17.208892 19.046472 18.575719 15.317537 14.321445 14.963055 12.951491 13.651880 12.551628 6.487274 7.274703 4.502715 5.103317 6.851568 5.546473 9.000058 2.154654 1.103652 17.480757 17.982675 17.388703 16.559832 19.872536 18.961786 18.483573 19.091023 14.692505 15.786950 12.242415 13.512187 4.709372 7.705067 5.512542 3.301312 1.775936 0.000000 7.859496 19.430829 3.368117 16.557549 10.975484 8.198228 2.575814 10.148551 17.552527 17.215674 18.837052 18.543411 15.170702 14.295232 14.668471 12.902294 13.309702 12.328852 6.304800 6.803487 3.989912 4.989872 6.096494 4.704042 8.783604 2.220607 1.104064 17.192938 17.859860 17.476638 16.612023 19.630914 18.683517 18.385714 19.143817 14.781857 15.411774 12.307495 13.041893 4.926889 6.806403 4.396058 2.187168 1.794765 1.794678 0.000000 C19H19N5O2S 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 0 362.30059999999975 AuxInfo=1/0/N:27,16,17,24,14,15,23,9,10,11,12,22,26,18,21,13,20,19,25,7,6,5,8,4,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,25.1/rA:46SOO1NN2N2NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s4;s4;s2s9;s2s10;s4;s13;s13;s14;s15;s5s16s17;s1;s6s19;s7;s19s21;s20;s21s23;s1s6s8;s3s7;s26;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s22;s23;s24;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9181077 0.0397670 0.0382481 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= 20910 NPrTT= 106653 LenC2= 13653 LenP2D= 42107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.04D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 271 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1555.62133188249 -1555.61003628688 0.011295595610 -1553.42413287938 2.185903407504 -1555.75611616990 -2.331983290521 -1555.83614244681 -0.080026276906 -1555.93060703758 -0.094464590768 -1556.00480084529 -0.074193807715 -1556.06337226315 -0.058571417862 -1556.06487905263 -0.001506789476 -1556.06659138252 -0.001712329896 -1556.06669164407 -0.000100261545 -1556.06673383026 -0.000042186189 -1556.06676614011 -0.000032309848 -1556.06679754744 -0.000031407330 -1556.06681247448 -0.000014927042 -1556.06684195177 -0.000029477293 -1556.06684585010 -0.000003898324 -1556.06684143844 0.000004411655 -1556.06684764682 -0.000006208380 -1556.06684805918 -0.000000412354 -1556.06684808227 -0.000000023093 -1556.06684808333 -0.000000001062 -1556.06684808340 -0.000000000073 -1556.06684808346 -0.000000000059 -1556.06684808 24 1.549537000978e+03 -8.133194970386e+03 2.783142952033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 402653184 MDV= 402447475 LenX= 402447475 LenY= 402347178 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652404 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= 540000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 6.44D+03 7.50D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.93D+03 9.12D+00. 138 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 6.62D+00 1.87D-01. 138 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 6.72D-03 5.75D-03. 109 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.50D-06 1.10D-04. 22 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.27D-10 9.23D-07. 2 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 1.19D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 4.07D-14 Solved reduced A of dimension 685 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 440.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 945.757 -8.242 252.492 -8.601 4.695 123.951 1931.010 -36.999 584.644 -26.006 18.059 196.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6103.100S Fri Aug 4 16:02:37 2017 -88.10802 -18.78132 -18.74261 -14.05285 -14.05040 -14.03263 -14.02775 -14.00187 -10.01485 -9.97820 -9.97134 -9.96419 -9.96325 -9.96319 -9.95596 -9.95551 -9.94250 -9.94189 -9.93084 -9.91801 -9.91755 -9.91593 -9.91556 -9.91508 -9.91433 -9.91150 -9.91008 -7.70914 -5.73072 -5.72695 -5.72048 -0.95793 -0.95722 -0.93559 -0.88930 -0.88024 -0.87076 -0.78848 -0.77430 -0.73802 -0.73039 -0.72433 -0.69810 -0.68942 -0.68354 -0.66538 -0.65109 -0.62080 -0.62045 -0.58120 -0.56348 -0.55783 -0.55524 -0.52697 -0.52543 -0.50515 -0.49727 -0.48562 -0.46726 -0.45278 -0.44747 -0.44554 -0.43977 -0.42464 -0.42223 -0.41225 -0.41178 -0.40393 -0.39360 -0.39324 -0.39131 -0.38805 -0.38091 -0.37781 -0.37128 -0.36431 -0.36010 -0.35644 -0.35541 -0.35011 -0.34973 -0.34911 -0.33983 -0.33048 -0.31298 -0.30451 -0.30126 -0.30046 -0.28288 -0.27466 -0.26614 -0.24968 -0.23946 -0.22684 -0.22306 -0.21165 -0.20928 -0.20045 -0.17731 -0.17413 -0.11758 -0.05415 -0.04618 -0.04099 -0.02229 -0.00784 -0.00296 0.02782 0.03081 0.03720 0.05593 0.06201 0.07429 0.08204 0.08556 0.09056 0.09563 0.10259 0.10807 0.11143 0.11447 0.11545 0.12451 0.12606 0.13784 0.14273 0.14826 0.15104 0.15460 0.15870 0.16070 0.16168 0.16402 0.17025 0.17712 0.17948 0.18110 0.18445 0.18942 0.19530 0.20179 0.20609 0.21666 0.22148 0.22743 0.24170 0.24278 0.24620 0.26161 0.26375 0.26426 0.26716 0.27030 0.27952 0.28116 0.28842 0.29471 0.29633 0.30433 0.30889 0.31399 0.31564 0.31710 0.31946 0.32386 0.32814 0.33914 0.34302 0.34458 0.34690 0.35027 0.35233 0.35605 0.36392 0.36501 0.36527 0.36771 0.37838 0.37889 0.38757 0.39044 0.39617 0.39860 0.40613 0.41111 0.41556 0.41976 0.42435 0.42626 0.42915 0.43552 0.43948 0.44424 0.44597 0.45545 0.45993 0.46991 0.48095 0.48734 0.49565 0.49884 0.50492 0.50660 0.52185 0.53878 0.54551 0.55839 0.56287 0.56643 0.58342 0.58455 0.60176 0.61093 0.62044 0.62357 0.62935 0.63313 0.64264 0.65363 0.66410 0.67022 0.67453 0.69009 0.69896 0.70455 0.71377 0.72700 0.74738 0.75682 0.76916 0.79400 0.80457 0.81954 0.82872 0.84246 0.85686 0.87076 0.87413 0.89617 0.91144 0.92621 0.92727 0.93678 0.94848 0.94974 0.95413 0.95865 0.96829 0.98650 0.99865 1.00391 1.01307 1.02421 1.02575 1.03989 1.04866 1.06420 1.07367 1.08480 1.09159 1.09444 1.11482 1.11964 1.12882 1.13979 1.15382 1.16899 1.18175 1.19324 1.19523 1.22017 1.27590 1.28105 1.35573 1.36131 1.38563 1.41172 1.43217 1.45631 1.47870 1.48374 1.50378 1.55016 1.67872 1.68142 5.09945 5.13235 5.22795 7.50722 22.27446 22.29281 22.40256 22.45303 22.47317 22.51906 22.55098 22.56108 22.56293 22.57786 22.58139 22.60389 22.61986 22.62677 22.63801 22.71163 22.71692 22.76717 22.77703 31.46887 31.48212 31.52833 31.55196 31.58057 41.49970 41.53889 191.77975 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 S O O N N N N N 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 0.274245 -0.238171 -0.254110 -0.189210 -0.058954 0.054026 -0.458595 -0.043643 -0.360742 -0.363200 -0.303660 -0.311041 0.493366 -0.337743 -0.358939 -0.291299 -0.349396 0.118025 -0.356443 0.349353 0.514153 -0.384200 -0.306830 -0.455112 -0.398494 0.222553 -0.781071 0.216826 0.234381 0.230714 0.222482 0.225107 0.199149 0.197847 0.227582 0.223318 0.218111 0.278933 0.257361 0.325000 0.259434 0.220825 0.305219 0.260021 0.259824 0.213002 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 N N N C C C C C C C C C C C C C C C C C C C 0.274245 -0.238171 -0.254110 -0.189210 -0.058954 0.054026 -0.153376 -0.043643 0.090464 0.089996 0.120596 0.114388 0.493366 -0.114426 -0.140829 -0.012366 -0.092035 0.118025 -0.356443 0.349353 0.514153 -0.059201 -0.047397 -0.234287 -0.398494 0.222553 -0.048224 0.00000 8.91394510e-01 9.89229519e-01 7.70956283e-02 9.45756532e+02 -8.24212683e+00 2.52491993e+02 -8.60129958e+00 4.69527093e+00 1.23950711e+02 -5.5385 -1.4716 0.0012 0.0019 0.0022 4.9906 12.1380 13.8623 26.8400 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4503 13.8039 26.6854 28.8231 39.8171 43.1514 62.6629 63.6161 91.2847 103.7176 117.6904 144.2234 172.0529 192.4354 193.3978 207.9632 239.5241 262.3075 273.5721 289.6888 304.4452 339.5103 358.0850 382.5154 388.1431 409.1676 421.2784 426.9354 443.5540 453.8730 466.1667 478.1377 502.0745 515.9553 526.9942 572.7973 577.5298 600.6687 610.4072 624.3495 629.4704 635.4926 643.1759 675.4418 690.6293 741.9834 744.8410 755.3821 795.9523 811.1844 820.2572 825.8650 826.9276 836.7547 886.6025 910.0432 915.6067 922.9084 925.5293 930.8556 951.1585 968.4938 983.6067 984.7429 996.2609 1014.8131 1022.0927 1039.7149 1040.6345 1051.2751 1055.7052 1080.4476 1102.1477 1121.1141 1131.9583 1169.7032 1174.2086 1199.2989 1205.6600 1230.8510 1234.4520 1249.1754 1258.7192 1263.7477 1282.0289 1290.2925 1307.6919 1312.0665 1335.8185 1344.8555 1350.4104 1359.1024 1369.0900 1374.1647 1386.1073 1389.7723 1406.0645 1434.6898 1447.4064 1448.2728 1449.0560 1454.6455 1457.2354 1461.9100 1464.6447 1472.3391 1496.6408 1505.1644 1545.8678 1562.5349 1613.6320 1620.1621 1623.2672 2943.7084 2946.8496 2957.6590 2962.7178 2995.2925 3081.5403 3087.1095 3090.3963 3096.9624 3098.1773 3104.3495 3118.5245 3150.6214 3151.6866 3170.4962 3174.2930 3174.4277 3191.5836 3534.6234 3.9890 6.1226 6.4376 4.4781 2.0057 1.8542 6.5065 3.0212 4.9570 5.3372 7.1679 5.5208 5.0774 6.0709 5.8412 2.7274 3.3249 3.6984 6.2514 5.1288 7.4059 6.5920 4.1815 2.7771 4.1341 4.7453 4.9163 3.5535 3.5198 2.9671 4.2032 6.0116 7.2070 2.7111 4.5450 3.4684 2.7858 5.2748 6.0169 3.2048 5.7701 7.4903 1.2421 3.7336 6.9261 4.0883 4.7139 6.5069 1.7040 2.3669 1.5467 4.7370 1.8504 1.7409 5.8337 3.4864 2.6083 7.5424 1.3660 6.0607 1.3621 1.3623 1.6938 1.9073 1.6367 2.4239 3.2263 1.6299 2.4439 1.9443 5.3518 4.9810 2.1575 1.4578 1.4466 3.0128 1.3843 1.0849 2.0913 2.3578 1.7450 2.4218 1.2909 1.5834 1.3300 2.8991 1.4093 4.7711 1.3348 1.2821 3.4317 1.3628 3.3025 1.4328 2.1330 1.2376 5.4158 6.8403 1.0815 1.0864 1.0451 1.2022 1.6268 1.7296 2.3032 1.4671 2.2297 2.9983 6.2940 5.0829 6.5566 6.7069 4.7888 1.0700 1.0711 1.0664 1.0667 1.0363 1.0925 1.0961 1.0980 1.1005 1.0980 1.0902 1.0899 1.0869 1.0864 1.0952 1.0955 1.0957 1.0937 1.0766 0.0003 0.0007 0.0027 0.0022 0.0019 0.0020 0.0151 0.0072 0.0243 0.0338 0.0585 0.0677 0.0886 0.1325 0.1287 0.0695 0.1124 0.1499 0.2757 0.2536 0.4044 0.4477 0.3159 0.2394 0.3670 0.4681 0.5141 0.3816 0.4080 0.3601 0.5382 0.8097 1.0704 0.4252 0.7437 0.6705 0.5475 1.1213 1.3209 0.7360 1.3471 1.7822 0.3027 1.0036 1.9464 1.3261 1.5408 2.1876 0.6360 0.9176 0.6131 1.9036 0.7455 0.7182 2.7018 1.7012 1.2883 3.7851 0.6894 3.0941 0.7261 0.7529 0.9655 1.0897 0.9571 1.4708 1.9858 1.0381 1.5593 1.2660 3.5143 3.4259 1.5441 1.0796 1.0921 2.4287 1.1245 0.9194 1.7911 2.1046 1.5667 2.2265 1.2050 1.4899 1.2880 2.8438 1.4199 4.8393 1.4034 1.3662 3.6872 1.4832 3.6472 1.5941 2.4146 1.4083 6.3085 8.2954 1.3349 1.3426 1.2929 1.4988 2.0353 2.1779 2.9110 1.8738 2.9426 4.0021 8.8618 7.3118 10.0586 10.3727 7.4346 5.4631 5.4801 5.4962 5.5166 5.4779 6.1121 6.1549 6.1786 6.2189 6.2097 6.1899 6.2452 6.3570 6.3579 6.4864 6.5038 6.5053 6.5641 7.9248 0.3185 1.6410 1.5950 3.2409 0.0821 1.5027 10.6151 1.9204 1.3129 3.2225 0.2984 0.3303 1.0611 0.8755 5.4013 5.1250 3.2984 24.4854 6.7015 4.8610 12.6501 0.7707 12.1298 2.2581 1.9822 4.1690 1.6655 0.8644 12.2291 2.0987 1.8597 2.1677 0.8287 21.4255 8.5191 13.9168 139.4773 2.0280 48.0439 15.8778 0.2727 35.9734 48.4188 2.4815 2.9904 6.1459 0.1300 2.9953 2.8286 8.4334 59.7170 7.1510 44.9623 31.3876 15.0451 129.6466 23.7176 36.5356 32.2544 4.4896 0.2441 2.8539 2.6585 0.6977 65.8652 54.1122 25.7956 15.2919 38.8270 13.0501 115.9826 53.2495 36.8143 5.4932 65.3920 15.2211 261.1826 6.9117 3.4612 14.4961 848.7971 68.7837 41.3619 24.8984 128.7314 38.1071 11.3301 578.6904 5.3901 9.6085 28.9574 25.1498 16.6800 4.5044 133.9762 163.4159 272.1255 40.1549 11.5940 11.4348 15.4404 52.1146 2.4718 48.3964 140.8263 115.9731 300.9600 187.4606 77.7411 289.0503 593.0042 350.5186 122.1828 54.0153 147.7108 23.4982 121.7036 21.0783 16.7419 32.5847 63.9255 18.9207 7.1453 13.1015 34.8006 12.1484 7.7388 16.6512 32.5727 16.0079 14.0339 21.2940 16 8 8 7 7 7 7 7 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 0.00 -0.01 0.01 -0.01 0.00 0.13 0.00 0.00 0.14 0.00 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 -0.01 -0.06 0.02 0.05 0.13 0.02 0.02 -0.14 -0.04 -0.02 0.21 -0.04 -0.05 -0.05 0.00 0.01 -0.04 0.01 0.02 -0.15 0.00 -0.01 0.07 0.01 0.01 -0.14 0.00 -0.01 0.07 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.08 0.00 -0.01 -0.06 0.00 0.00 0.10 0.00 0.01 0.13 0.00 0.03 0.19 0.10 0.15 0.14 0.11 0.14 -0.16 -0.01 -0.04 -0.27 -0.02 0.02 0.33 -0.12 -0.12 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