Gaussian 09 GINC-KIMIK2026 CBGUSER 000179307 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.22499999999974 0 1 AuxInfo=1/0/N:26,25,23,20,18,12,19,21,10,24,11,16,13,15,17,22,8,9,14,7,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:40O1O1O1O1NNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s5s7;s7;s8;s9;s10s11;s7;s9;s14;s13s15;s14;s11;s17s18;s13;s15;s6s17;s16;s21s22;s20;s23s25;s7;s8;s10;s10;s12;s12;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20534.inp" -scrdir="/scratch/" chk=000179307.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000179307 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 25 25 26 5 5 6 6 8 22 8 9 13 27 10 28 11 14 12 29 30 12 18 31 32 16 20 15 17 16 21 23 19 22 19 33 34 25 35 24 36 24 26 37 38 26 39 40 1.219 1.2129 1.2234 1.2205 1.5381 1.4775 1.556 1.5078 1.5099 1.1331 1.5402 1.124 1.3845 1.4282 1.5374 1.1073 1.1148 1.5009 1.4215 1.1109 1.1093 1.4086 1.4052 1.4382 1.426 1.4752 1.3857 1.4102 1.4295 1.4362 1.372 1.0907 1.0979 1.394 1.09 1.4091 1.0931 1.3858 1.3924 1.093 1.0987 1.3998 1.0901 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 4 8 8 8 9 9 13 5 5 5 7 7 10 7 7 11 8 8 8 12 12 29 9 9 12 10 10 10 11 11 31 7 7 16 9 9 15 14 14 16 13 13 15 14 14 19 11 11 19 17 17 18 13 13 25 15 15 24 6 6 17 16 16 26 21 21 22 20 20 26 23 23 25 5 5 5 6 6 6 7 7 7 7 7 7 8 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120.8365 121.1381 119.6157 119.246 120.5771 119.2693 120.1535 119.7947 120.0894 120.1153 119.8125 120.1204 120.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 1 1 1 2 2 2 3 3 4 4 9 9 9 13 13 13 27 27 27 8 8 13 13 27 27 8 8 9 9 27 27 5 5 5 7 7 7 28 28 28 7 7 14 14 7 7 11 11 8 8 8 29 29 29 30 30 30 9 9 9 18 18 18 9 9 12 12 7 7 20 20 7 7 16 16 9 9 17 17 9 9 15 15 14 14 21 21 14 14 16 16 13 13 15 15 14 14 22 22 14 14 19 19 11 11 33 33 13 13 35 35 15 15 36 36 6 6 17 17 16 16 37 37 20 20 39 39 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 8 8 8 8 8 8 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 23 23 23 23 19 19 19 19 22 22 22 22 19 19 19 19 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 7 10 28 7 10 28 17 24 17 24 5 10 28 5 10 28 5 10 28 11 14 11 14 11 14 16 20 16 20 16 20 12 29 30 12 29 30 12 29 30 12 18 12 18 15 17 15 17 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 19 33 19 33 15 23 15 23 25 35 25 35 16 21 16 21 19 22 19 22 13 23 13 23 24 36 24 36 26 37 26 37 18 34 18 34 6 24 6 24 17 34 17 34 26 39 26 39 22 38 22 38 21 38 21 38 25 40 25 40 23 40 23 40 105.6186 -129.0193 -11.0851 -75.5601 49.802 167.7361 -163.6851 16.0402 17.2356 -163.039 78.5209 -44.389 -166.2853 -51.2488 -174.1587 63.945 -166.9726 70.1174 -51.7788 48.7729 -131.6795 177.1448 -3.3076 -65.4524 114.0952 128.9496 -53.0027 1.8314 179.8791 -115.5815 62.4662 -124.9299 112.0004 -3.7386 -1.866 -124.9357 119.3253 119.3801 -3.6896 -119.4286 -2.9771 177.9504 177.4699 -1.6026 3.1743 -177.6676 -177.2955 1.8626 45.955 -75.4825 168.9068 168.934 47.4966 -68.1142 -76.5056 162.057 46.4462 -45.5716 76.3952 -167.2999 133.4853 -104.5479 11.757 0.2572 -179.8875 -178.7863 1.0691 -0.2359 179.2735 -178.2599 1.2495 -179.3203 1.5178 -1.236 179.6021 -1.3794 178.8284 179.4769 -0.3154 -0.797 -179.8952 178.3612 -0.737 -0.0819 -179.5838 179.7059 0.2039 0.6161 -179.184 -179.1724 1.0274 -0.5199 179.3442 178.9935 -1.1424 -0.5163 179.5873 178.5286 -1.3678 -178.747 1.5392 2.1994 -177.5144 0.8054 -179.2988 -179.0483 0.8476 0.4586 -179.2554 179.6281 -0.0859 0.1793 -179.8186 179.9844 -0.0135 178.9834 -1.0186 -1.2858 178.7121 -0.2496 179.6253 179.8858 -0.2393 0.2851 -179.5899 179.999 0.124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 14927 LenP2D= 48130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.24D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00258 0.00556 0.00693 0.01139 0.01348 0.01442 0.01461 0.01534 0.01563 0.01623 0.01680 0.01701 0.01762 0.01845 0.02005 0.02036 0.02046 0.02068 0.02083 0.02091 0.02111 0.02129 0.02132 0.02153 0.02166 0.02197 0.02784 0.03263 0.03653 0.04423 0.04571 0.05157 0.05316 0.05702 0.05750 0.05986 0.06578 0.08129 0.08322 0.08879 0.09793 0.11075 0.13668 0.15797 0.15960 0.15999 0.16000 0.16001 0.16005 0.16021 0.16188 0.16944 0.18616 0.20558 0.21981 0.22204 0.22520 0.22622 0.22691 0.23353 0.23973 0.24461 0.24636 0.24855 0.24975 0.25051 0.25767 0.25992 0.26320 0.27215 0.28108 0.28372 0.29353 0.30338 0.30727 0.31332 0.31885 0.32199 0.32483 0.32706 0.32782 0.33024 0.33597 0.33940 0.34096 0.34459 0.34522 0.34738 0.34806 0.34825 0.34870 0.35790 0.37712 0.38679 0.39274 0.39940 0.40986 0.41743 0.42567 0.43333 0.44204 0.44813 0.45566 0.45848 0.46688 0.48018 0.49559 0.50007 0.62904 0.69660 0.94286 0.94723 0.97753 RFO step: Lambda=-9.06994508D-08. 1 2 3 0.00134828 0.00000156 0.00000000 0.00000133 0.00000026 0.00000026 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.43328 2.43070 2.44968 2.44900 2.90974 2.79915 2.99760 2.86128 2.87234 2.10480 2.93261 2.08072 2.65433 2.70501 2.94453 2.08633 2.08539 2.85795 2.68298 2.09780 2.08592 2.69614 2.67423 2.73582 2.75555 2.80526 2.66148 2.69557 2.70950 2.73298 2.63956 2.07102 2.05795 2.65851 2.07132 2.66392 2.06328 2.64836 2.65469 2.06546 2.06456 2.67397 2.06889 2.06922 2.17942 2.03665 2.06632 2.13597 2.05704 2.09006 1.91749 1.98948 1.77161 2.01334 1.88032 1.87162 1.89834 1.93540 1.80121 1.96111 1.89893 1.96131 2.02620 2.13857 2.11805 1.96954 1.90978 1.89132 1.92240 1.88449 1.88401 2.04516 2.08329 2.15331 1.91309 1.90565 1.91154 1.93047 1.93988 1.86237 2.11361 2.07710 2.09208 2.09418 2.07386 2.11512 2.09743 2.06489 2.12081 2.10611 2.05956 2.11711 2.06721 2.04131 2.17420 2.11444 2.08420 2.08453 2.10919 2.07534 2.09866 2.11826 2.08537 2.07956 2.12205 2.10861 2.05252 2.15941 2.00903 2.11475 2.12329 2.09734 2.06249 2.10760 2.10818 2.06739 2.08079 2.09982 2.10257 2.09218 2.09265 2.09834 1.69894 -2.41931 -0.31560 -1.40194 0.76300 2.86671 -2.90912 0.23560 0.24814 -2.89033 1.34627 -0.80333 -2.98659 -0.94421 -3.09381 1.00611 -2.95016 1.18342 -0.99985 0.89611 -2.21686 -3.10926 0.06096 -1.01970 2.15052 2.17217 -0.99942 -0.07049 3.04111 -2.16482 0.94677 -2.19269 1.94351 -0.10673 -0.06402 -2.21100 2.02194 2.08462 -0.06235 -2.11260 -0.04698 -3.13307 3.06635 -0.01974 0.00048 3.13428 -3.11101 0.02279 0.88033 -1.23686 3.01290 3.02026 0.90307 -1.13035 -1.20958 2.95642 0.92299 -0.86130 1.24087 -2.97686 2.22238 -1.95865 0.10682 -0.00121 3.13625 -3.08368 0.05378 0.02024 3.13147 -3.09110 0.02014 -3.13002 0.01295 -0.01805 3.12492 -0.05565 3.09757 3.09392 -0.03604 -0.00534 -3.11562 3.12837 0.01808 0.04551 -3.06471 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0.00285 0.00294 0.00297 0.00320 0.00329 0.00051 -0.00003 0.00044 -0.00010 -0.00005 -0.00014 0.00003 -0.00006 -0.00211 -0.00195 -0.00187 -0.00222 -0.00206 -0.00198 -0.00241 -0.00225 -0.00217 0.00042 0.00042 0.00019 0.00099 0.00099 0.00076 0.00014 -0.00001 -0.00044 -0.00059 -0.00053 -0.00048 -0.00044 -0.00038 0.00026 0.00024 0.00017 0.00015 -0.00019 -0.00021 -0.00010 -0.00012 0.00018 -0.00001 0.00009 -0.00010 0.00049 0.00043 0.00051 0.00045 0.00027 0.00034 0.00025 0.00033 0.00032 0.00033 0.00037 0.00039 -0.00015 0.00009 0.00005 0.00029 0.00031 0.00018 0.00011 -0.00002 0.00000 -0.00025 0.00014 -0.00010 0.00012 0.00005 0.00014 0.00008 -0.00019 -0.00019 -0.00027 -0.00026 -0.00016 -0.00017 -0.00004 -0.00004 -0.00003 -0.00002 -0.00005 -0.00004 -0.00019 -0.00020 -0.00012 -0.00013 2.43343 2.43073 2.44961 2.44889 2.91010 2.79965 2.99745 2.86129 2.87217 2.10491 2.93240 2.08076 2.65424 2.70502 2.94454 2.08634 2.08539 2.85791 2.68295 2.09780 2.08593 2.69611 2.67421 2.73581 2.75562 2.80538 2.66146 2.69561 2.70952 2.73290 2.63950 2.07101 2.05793 2.65845 2.07132 2.66395 2.06324 2.64829 2.65465 2.06543 2.06452 2.67395 2.06888 2.06921 2.17941 2.03649 2.06649 2.13579 2.05716 2.09012 1.91730 1.98954 1.77168 2.01341 1.88032 1.87162 1.89802 1.93558 1.80096 1.96109 1.89907 1.96155 2.02620 2.13857 2.11805 1.96977 1.90972 1.89139 1.92213 1.88460 1.88392 2.04524 2.08332 2.15323 1.91359 1.90556 1.91147 1.93014 1.93985 1.86237 2.11359 2.07707 2.09213 2.09415 2.07385 2.11516 2.09739 2.06485 2.12088 2.10613 2.05948 2.11716 2.06717 2.04121 2.17434 2.11445 2.08418 2.08455 2.10921 2.07530 2.09868 2.11826 2.08538 2.07955 2.12208 2.10860 2.05250 2.15936 2.00895 2.11488 2.12333 2.09734 2.06246 2.10752 2.10820 2.06744 2.08079 2.09985 2.10255 2.09217 2.09268 2.09831 1.69645 -2.42192 -0.31799 -1.40451 0.76031 2.86424 -2.91077 0.23407 0.24658 -2.89177 1.34458 -0.80501 -2.98867 -0.94587 -3.09547 1.00406 -2.95190 1.18170 -1.00196 0.89608 -2.21681 -3.10932 0.06097 -1.01972 2.15058 2.17229 -0.99939 -0.07021 3.04130 -2.16458 0.94692 -2.18978 1.94665 -0.10350 -0.06140 -2.20815 2.02488 2.08760 -0.05915 -2.10931 -0.04647 -3.13310 3.06679 -0.01985 0.00043 3.13414 -3.11098 0.02274 0.87822 -1.23881 3.01103 3.01804 0.90101 -1.13234 -1.21199 2.95417 0.92082 -0.86087 1.24128 -2.97666 2.22337 -1.95766 0.10758 -0.00107 3.13624 -3.08412 0.05319 0.01971 3.13100 -3.09154 0.01975 -3.12976 0.01319 -0.01788 3.12506 -0.05584 3.09736 3.09382 -0.03616 -0.00515 -3.11563 3.12846 0.01798 0.04600 -3.06428 -3.10758 0.06532 0.02359 -3.11981 -3.10622 0.03355 -0.00688 -3.13676 3.10421 -0.02567 -0.01516 3.12653 3.09274 -0.04875 -3.12479 0.01337 0.05003 -3.09500 0.01866 -3.12303 -3.11866 0.02284 0.00235 -3.13744 -3.14058 0.00281 0.00725 -3.14066 -3.13259 0.00269 3.11209 -0.02332 -0.02634 3.12142 -0.00843 3.14053 3.12167 -0.01255 0.01075 -3.13824 -3.13265 0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.009393 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.734484e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 25 25 26 5 5 6 6 8 22 8 9 13 27 10 28 11 14 12 29 30 12 18 31 32 16 20 15 17 16 21 23 19 22 19 33 34 25 35 24 36 24 26 37 38 26 39 40 1.2876 1.2863 1.2963 1.296 1.5398 1.4812 1.5863 1.5141 1.52 1.1138 1.5519 1.1011 1.4046 1.4314 1.5582 1.104 1.1035 1.5124 1.4198 1.1101 1.1038 1.4267 1.4151 1.4477 1.4582 1.4845 1.4084 1.4264 1.4338 1.4462 1.3968 1.0959 1.089 1.4068 1.0961 1.4097 1.0918 1.4014 1.4048 1.093 1.0925 1.415 1.0948 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 1 1 2 3 3 4 8 8 8 9 9 13 5 5 5 7 7 10 7 7 11 8 8 8 12 12 29 9 9 12 10 10 10 11 11 31 7 7 16 9 9 15 14 14 16 13 13 15 14 14 19 11 11 19 17 17 18 13 13 25 15 15 24 6 6 17 16 16 26 21 21 22 20 20 26 23 23 25 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 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 2 8 8 4 22 22 9 13 27 13 27 27 7 10 28 10 28 28 11 14 14 12 29 30 29 30 30 12 18 18 11 31 32 31 32 32 16 20 20 15 17 17 16 21 21 15 23 23 19 22 22 19 33 33 18 34 34 25 35 35 24 36 36 17 24 24 26 37 37 22 38 38 26 39 39 25 40 40 124.8714 116.6917 118.3913 122.3823 117.8599 119.7514 109.8642 113.9887 101.5058 115.356 107.7344 107.2359 108.7666 110.8905 103.202 112.3633 108.8006 112.375 116.0926 122.531 121.3555 112.8463 109.4224 108.3648 110.1454 107.9735 107.9456 117.1788 119.3638 123.3755 109.6122 109.1858 109.5231 110.6081 111.1471 106.7057 121.1009 119.0093 119.8675 119.9876 118.8233 121.1876 120.1738 118.3093 121.5135 120.6711 118.0042 121.3012 118.4426 116.9584 124.5723 121.1487 119.4161 119.4348 120.8477 118.908 120.2443 121.3673 119.4829 119.1498 121.5846 120.8145 117.6008 123.7249 115.1087 121.1661 121.6558 120.169 118.172 120.7563 120.7897 118.453 119.2207 120.3109 120.4683 119.8729 119.8999 120.2259 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 1 1 1 2 2 2 3 3 4 4 9 9 9 13 13 13 27 27 27 8 8 13 13 27 27 8 8 9 9 27 27 5 5 5 7 7 7 28 28 28 7 7 14 14 7 7 11 11 8 8 8 29 29 29 30 30 30 9 9 9 18 18 18 9 9 12 12 7 7 20 20 7 7 16 16 9 9 17 17 9 9 15 15 14 14 21 21 14 14 16 16 13 13 15 15 14 14 22 22 14 14 19 19 11 11 33 33 13 13 35 35 15 15 36 36 6 6 17 17 16 16 37 37 20 20 39 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 8 8 8 8 8 8 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 23 23 23 23 19 19 19 19 22 22 22 22 19 19 19 19 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 7 10 28 7 10 28 17 24 17 24 5 10 28 5 10 28 5 10 28 11 14 11 14 11 14 16 20 16 20 16 20 12 29 30 12 29 30 12 29 30 12 18 12 18 15 17 15 17 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 19 33 19 33 15 23 15 23 25 35 25 35 16 21 16 21 19 22 19 22 13 23 13 23 24 36 24 36 26 37 26 37 18 34 18 34 6 24 6 24 17 34 17 34 26 39 26 39 22 38 22 38 21 38 21 38 25 40 25 40 23 40 23 97.3419 -138.6162 -18.0824 -80.3252 43.7168 164.2506 -166.6801 13.4986 14.2175 -165.6038 77.1358 -46.0273 -171.1192 -54.0994 -177.2625 57.6457 -169.032 67.8049 -57.287 51.3432 -127.0168 -178.1475 3.4925 -58.4245 123.2156 124.4562 -57.2627 -4.0385 174.2426 -124.035 54.2461 -125.6321 111.3552 -6.1152 -3.6682 -126.681 115.8486 119.4401 -3.5726 -121.043 -2.6917 -179.512 175.6892 -1.1311 0.0276 179.5811 -178.2476 1.3059 50.439 -70.867 172.6262 173.0484 51.7424 -64.7644 -69.3036 169.3903 52.8835 -49.3486 71.0964 -170.5613 127.3328 -112.2222 6.1201 -0.0693 179.6938 -176.6819 3.0812 1.1597 179.4202 -177.1068 1.1537 -179.337 0.7418 -1.0342 179.0446 -3.1886 177.4775 177.2687 -2.0652 -0.3058 -178.512 179.2421 1.0359 2.6075 -175.595 -178.0804 3.7171 1.3367 -178.7717 -177.9879 1.9037 -0.4122 -179.7421 177.8367 -1.4931 -0.86 179.1318 177.1982 -2.8099 -179.0553 0.7555 2.8602 -177.3289 1.0692 -178.9225 -178.6938 1.3144 0.1281 -179.7649 -179.9504 0.1566 0.4263 -179.936 -179.4687 0.1691 178.3193 -1.3267 -1.507 178.847 -0.4814 179.9404 178.8613 -0.7168 0.6266 -179.7966 -179.4806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 AuxInfo=1/0/N:26,25,23,20,18,12,19,21,10,24,11,16,13,15,17,22,8,9,14,7,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:40O1O1O1O1NNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s5s7;s7;s8;s9;s10s11;s7;s9;s14;s13s15;s14;s11;s17s18;s13;s15;s6s17;s16;s21s22;s20;s23s25;s7;s8;s10;s10;s12;s12;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163579 0.000000 9.058953 7.418745 0.000000 8.829893 7.038711 2.154721 0.000000 1.219020 1.212864 8.166891 7.761814 0.000000 8.345530 6.660446 1.223438 1.220539 7.370724 0.000000 3.302579 3.086973 7.313072 6.689020 2.530440 6.376407 0.000000 2.335260 2.376577 8.311146 7.614514 1.538132 7.370361 1.556045 0.000000 4.207697 3.140667 6.027801 5.231264 3.162790 5.012960 1.507769 2.510280 0.000000 3.457280 2.865988 8.558279 7.521642 2.513080 7.513531 2.591656 1.540160 2.894633 0.000000 4.863194 3.522337 6.370430 5.145829 3.697739 5.239163 2.467305 2.899951 1.384518 2.495144 0.000000 4.756607 3.781453 7.856263 6.541367 3.683227 6.716300 2.786686 2.578873 2.480390 1.537363 1.500931 0.000000 3.255006 3.568415 7.384486 7.180709 2.924881 6.629227 1.509864 2.549615 2.546326 3.927525 3.804247 4.293283 0.000000 4.911364 3.704797 4.745632 4.285916 3.965832 3.831397 2.568804 3.713244 1.428194 4.245637 2.447135 3.808434 2.911165 0.000000 4.869626 4.107038 4.932623 5.057152 4.212827 4.302654 2.960867 4.193373 2.489468 5.122488 3.758375 4.966980 2.510583 1.438246 0.000000 4.095728 4.033936 6.374558 6.510585 3.743579 5.777454 2.548285 3.709780 2.892766 4.973350 4.276576 5.144793 1.408571 2.517455 1.475179 0.000000 6.082122 4.523145 3.612414 2.878934 5.047164 2.556706 3.858628 4.853099 2.457490 5.048469 2.828793 4.329224 4.337092 1.425964 2.487523 3.829244 0.000000 6.037109 4.368637 5.575652 4.051111 4.833589 4.392770 3.788436 4.259517 2.429509 3.698595 1.421536 2.550834 4.975788 2.828088 4.265941 5.153215 2.440828 0.000000 6.550745 4.795534 4.208548 2.749650 5.392594 3.021033 4.309809 5.045743 2.804009 4.795922 2.422514 3.804117 5.177884 2.457781 3.782044 4.974530 1.429521 1.371976 0.000000 3.219154 4.308427 8.718415 8.579418 3.371033 8.006387 2.506561 3.028051 3.836230 4.515214 4.967888 5.144976 1.405218 4.316050 3.793177 2.434284 5.741862 6.241736 6.551391 0.000000 5.985258 5.134180 4.074844 4.740399 5.397369 3.749024 4.346463 5.542636 3.743927 6.432422 4.881929 6.207362 3.774756 2.435538 1.385676 2.493658 2.838990 5.089746 4.267501 4.927693 0.000000 7.022411 5.505801 2.303655 2.335012 6.095923 1.477506 5.019604 6.085587 3.757000 6.419493 4.264098 5.763894 5.167633 2.451036 2.827851 4.302918 1.436177 3.770437 2.522907 6.536806 2.427507 0.000000 4.733601 5.044594 6.977486 7.462465 4.695284 6.586026 3.826821 4.847490 4.302981 6.229345 5.686717 6.516558 2.425289 3.804975 2.502045 1.410243 4.988957 6.532193 6.245006 2.784686 2.904827 5.163297 0.000000 6.971020 5.751103 2.670152 3.530245 6.230810 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3.516013 3.403881 2.173483 2.167961 1.109254 5.377539 4.603525 5.868183 6.174033 4.854970 2.666106 4.029452 6.230828 7.030884 6.273943 7.559138 7.206270 7.597122 8.179998 3.881317 4.220530 2.559929 2.394784 1.766346 0.000000 6.729722 5.029102 6.229070 4.478469 5.516459 5.046326 4.641082 4.895627 3.410145 4.018408 2.174246 2.760179 5.935953 3.918674 5.356371 6.211749 3.432495 1.090705 2.142175 7.138729 6.157583 4.661452 7.600861 5.872278 8.362441 8.564067 4.821273 5.861835 4.779960 4.006820 3.351471 2.423054 0.000000 7.559290 5.701068 3.841420 2.024760 6.394897 2.678681 5.407255 6.104111 3.901881 5.745616 3.418501 4.688820 6.250393 3.450501 4.668194 5.955855 2.185785 2.139791 1.097944 7.632880 4.917632 2.764875 7.165827 4.142367 8.595290 8.390138 5.788655 7.164054 6.714506 5.686615 5.242113 4.723366 2.468233 0.000000 3.142886 4.488249 9.543530 9.220999 3.382727 8.751739 2.701071 2.799814 4.188906 4.182065 5.101854 4.955321 2.167711 4.956799 4.674974 3.423554 6.362349 6.471839 6.988109 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O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13261 0.85891 0.98336 0.91076 1.00200 1.01987 1.32420 0.22884 0.31610 0.39984 1.13260 0.85890 0.98376 0.90354 1.04294 1.09017 1.21678 0.24267 0.35150 0.34190 1.13259 0.85895 0.98107 0.90659 1.24939 1.07135 1.03146 0.35965 0.27455 0.31752 1.13258 0.85895 0.97924 0.91108 1.29789 0.99933 1.06163 0.39190 0.22339 0.34045 1.15956 0.83055 0.90990 0.53882 0.96081 0.97626 1.02991 0.05092 0.25906 0.17473 1.15949 0.83052 0.89929 0.56263 1.02903 0.97241 0.98147 0.19735 0.10736 0.23033 1.17422 0.81388 0.71319 0.69623 0.88601 0.87843 0.89701 0.15733 0.03869 0.21108 1.17444 0.81387 0.73855 0.61723 0.94869 0.88626 0.73078 0.19035 0.04512 0.00236 1.17426 0.81358 0.74649 0.42138 0.89477 0.93417 0.79892 -0.05037 -0.05999 0.14329 1.17425 0.81422 0.72023 0.64905 0.89435 0.85478 0.92634 0.12434 0.11789 0.20320 1.17431 0.81373 0.75364 0.40358 0.92371 0.91723 0.77502 -0.10440 -0.23995 0.18353 1.17421 0.81414 0.71973 0.67541 0.88173 0.91163 0.90110 0.15576 0.19669 0.18154 1.17430 0.81367 0.74978 0.42160 0.93124 0.89689 0.78715 -0.16873 -0.22910 0.14152 1.17426 0.81359 0.74546 0.51631 0.92123 0.91982 0.79423 -0.10361 0.06902 0.20081 1.17432 0.81362 0.75529 0.46997 0.92306 0.92612 0.76583 -0.11050 -0.28765 0.16674 1.17429 0.81367 0.74927 0.47577 0.90938 0.92646 0.79408 -0.00912 -0.06868 0.19531 1.17428 0.81374 0.75127 0.45074 0.91553 0.92409 0.79164 -0.23131 -0.08101 0.19198 1.17435 0.81393 0.75106 0.56946 0.92249 0.94816 0.76245 0.08986 0.22519 0.24771 1.17433 0.81392 0.75096 0.56907 0.97899 0.90177 0.75323 0.18753 0.06408 0.22398 1.17432 0.81393 0.75193 0.54189 0.92870 0.93554 0.77688 0.08569 0.13765 0.23762 1.17429 0.81395 0.74555 0.56783 0.92018 0.94305 0.78424 0.11902 0.14354 0.23332 1.17430 0.81375 0.75675 0.41652 0.78191 0.95171 0.86319 -0.03996 -0.07813 0.19700 1.17433 0.81393 0.75128 0.54754 0.93847 0.92445 0.76989 0.07041 0.12099 0.23334 1.17435 0.81393 0.75038 0.60272 0.94555 0.93230 0.74775 0.18243 0.14198 0.20730 1.17438 0.81407 0.75550 0.53654 0.94433 0.91797 0.76008 0.14929 -0.00779 0.21874 1.17437 0.81406 0.75354 0.53956 0.92173 0.93848 0.76542 0.01148 0.13323 0.21979 0.49850 0.24830 0.50815 0.21140 0.51385 0.25018 0.50511 0.23450 0.51055 0.26833 0.51226 0.23901 0.51830 0.23293 0.50481 0.19611 0.52083 0.24005 0.51849 0.25511 0.52031 0.25478 0.50545 0.21322 0.51792 0.24382 0.51790 0.24295 5.8852 0.9224 -4.0429 7.1994 -172.4681 -122.3576 -158.0981 -0.9021 -9.0161 -6.0493 -21.4935 28.6170 -7.1235 -0.9021 -9.0161 -6.0493 200.2402 -8.3288 -5.3954 21.9377 9.2634 -47.7299 -21.8140 1.8721 2.2736 -14.8976 -7462.7106 -3094.3277 -770.0228 -238.0595 -76.4317 -86.6909 -3.5243 -48.9385 38.2107 -1532.4165 -1279.7773 -740.5846 54.8141 10.8938 -1.7660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,25,23,20,18,12,19,21,10,24,11,16,13,15,17,22,8,9,14,7,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:40O1O1O1O1NNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s5s7;s7;s8;s9;s10s11;s7;s9;s14;s13s15;s14;s11;s17s18;s13;s15;s6s17;s16;s21s22;s20;s23s25;s7;s8;s10;s10;s12;s12;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281752 0.000000 8.914513 7.344256 0.000000 8.763169 6.947927 2.271427 0.000000 1.287639 1.286272 8.122510 7.732658 0.000000 8.184928 6.531231 1.296313 1.295953 7.280666 0.000000 3.306028 3.170120 7.426906 6.803567 2.541393 6.434425 0.000000 2.410411 2.430814 8.385448 7.689967 1.539768 7.391145 1.586264 0.000000 4.198258 3.173913 6.144983 5.332009 3.157331 5.065548 1.514125 2.537919 0.000000 3.614633 2.885594 8.642811 7.579910 2.546236 7.534621 2.607253 1.551872 2.914132 0.000000 4.931734 3.548236 6.523675 5.251481 3.721593 5.318400 2.477158 2.932507 1.404613 2.509401 0.000000 4.881805 3.829017 8.023265 6.671282 3.722915 6.813127 2.762128 2.591125 2.490136 1.558178 1.512360 0.000000 3.233986 3.747769 7.496088 7.307768 2.994554 6.692698 1.519974 2.605194 2.563988 3.972372 3.832174 4.281916 0.000000 4.799006 3.670463 4.848231 4.382995 3.903039 3.871957 2.583134 3.717360 1.431427 4.245643 2.472720 3.827668 2.940579 0.000000 4.683730 4.098386 5.015799 5.164836 4.137753 4.340143 2.969338 4.189121 2.493283 5.122527 3.787646 4.978173 2.529830 1.447733 0.000000 3.967714 4.151024 6.459924 6.627253 3.750965 5.823080 2.566372 3.743920 2.910485 5.009578 4.314399 5.153597 1.426736 2.541656 1.484479 0.000000 5.987245 4.445954 3.714191 2.942457 4.988120 2.581555 3.901001 4.872470 2.487535 5.054261 2.866513 4.376294 4.398476 1.458172 2.531515 3.885562 0.000000 6.059164 4.317349 5.740848 4.148446 4.813684 4.478687 3.794749 4.267996 2.438123 3.688225 1.419772 2.581752 5.001804 2.845785 4.293200 5.187608 2.461838 0.000000 6.515671 4.714965 4.351405 2.819239 5.351914 3.083249 4.343052 5.065140 2.831181 4.798367 2.453237 3.858071 5.229246 2.484672 3.821307 5.025393 1.433803 1.396793 0.000000 3.336158 4.588276 8.834610 8.712288 3.548750 8.076499 2.529662 3.133873 3.862966 4.598012 4.999600 5.131840 1.415141 4.353800 3.822393 2.459500 5.810951 6.271610 6.608996 0.000000 5.752099 5.077524 4.105822 4.825398 5.299002 3.752631 4.376807 5.540936 3.763144 6.433644 4.924016 6.238175 3.819161 2.452224 1.408395 2.524461 2.871100 5.126012 4.303318 4.983701 0.000000 6.849881 5.385953 2.380995 2.403906 5.996335 1.481246 5.058808 6.088085 3.785307 6.416148 4.310515 5.817956 5.222612 2.475867 2.864046 4.347991 1.446231 3.812319 2.549646 6.600576 2.443743 0.000000 4.619585 5.223374 7.067650 7.595783 4.748632 6.646649 3.855114 4.902427 4.336060 6.288075 5.739772 6.535214 2.445696 3.849071 2.537447 1.426432 5.066097 6.585604 6.316469 2.801530 2.962825 5.231420 0.000000 6.737603 5.639548 2.699455 3.610460 6.112939 2.433085 5.239551 6.351445 4.265437 6.984024 5.135646 6.589866 4.989596 2.834395 2.459781 3.824039 2.480623 4.939885 3.817228 6.255066 1.409687 1.401450 4.370960 0.000000 4.106842 5.578528 9.276115 9.455574 4.598492 8.676556 3.837153 4.461135 5.022322 5.965588 6.264519 6.513727 2.460557 5.221353 4.342094 2.858244 6.649042 7.458867 7.625198 1.406824 5.218242 7.203367 2.440465 6.597077 0.000000 4.685216 5.845914 8.472193 8.951656 5.108634 8.035924 4.353747 5.198046 5.208571 6.693810 6.572245 7.115678 2.834332 5.011803 3.831967 2.472142 6.328793 7.589369 7.493934 2.434128 4.367611 6.606253 1.404803 5.775455 1.415005 0.000000 4.118558 4.145148 8.096426 7.291640 3.427606 7.041133 1.113812 2.112261 2.135546 2.796804 2.724334 2.659042 2.134052 3.296295 3.748400 3.281970 4.506122 4.071438 4.782316 2.749089 5.135804 5.716952 4.457903 5.966411 4.088252 4.785744 0.000000 2.396479 3.246248 9.366900 8.731416 2.087496 8.397968 2.203260 1.101069 3.475241 2.218460 3.910249 3.342386 2.830987 4.627996 4.898798 4.152281 5.872799 5.289366 6.115986 2.824249 6.257988 7.051414 5.104562 7.201284 4.112083 5.097968 2.393287 0.000000 4.045098 3.734868 9.737036 8.614949 3.214916 8.614482 3.379956 2.183269 3.919464 1.104036 3.466768 2.198126 4.656794 5.292613 6.110570 5.840847 6.126477 4.614401 5.811174 5.010240 7.454404 7.502249 7.042867 8.058167 6.373048 7.274441 3.315658 2.339131 0.000000 3.624588 2.378567 8.442631 7.407849 2.483125 7.377750 3.294558 2.169156 3.300752 1.103538 2.804427 2.169543 4.561413 4.435646 5.358275 5.415248 5.057789 3.686776 4.720265 5.287637 6.555812 6.357973 6.691910 6.983774 6.587216 7.196995 3.729342 2.934240 1.785349 0.000000 5.330975 4.664455 8.581853 7.217414 4.312458 7.360212 2.838125 2.922309 2.876641 2.190242 2.168275 1.110109 4.281203 4.236501 5.268963 5.273904 4.901127 3.259115 4.474575 4.957608 6.574999 6.322978 6.591116 7.021582 6.338260 7.046486 2.290785 3.400619 2.476419 3.080272 0.000000 5.707480 4.441274 8.394368 6.829635 4.517875 7.153478 3.855651 3.532355 3.416517 2.189958 2.170289 1.103822 5.373931 4.630481 5.891443 6.194310 4.906073 2.698733 4.087344 6.222953 7.073660 6.338573 7.592288 7.264937 7.608972 8.208199 3.738006 4.245980 2.561408 2.451157 1.776300 0.000000 6.795734 4.984139 6.399477 4.561343 5.517861 5.134711 4.655171 4.915412 3.428216 4.018828 2.178364 2.807628 5.968150 3.941647 5.388928 6.252545 3.450717 1.095937 2.157934 7.174142 6.197338 4.702334 7.659975 5.919921 8.417256 8.625912 4.805308 5.894787 4.790269 3.934217 3.480692 2.473813 0.000000 7.508385 5.592707 4.002921 2.085900 6.338481 2.756434 5.431629 6.110801 3.920091 5.735467 3.439218 4.739794 6.294120 3.470554 4.704118 6.000695 2.179764 2.160867 1.089019 7.682240 4.951047 2.791512 7.233452 4.182974 8.665762 8.463547 5.843166 7.171948 6.717174 5.565472 5.361527 4.783132 2.484031 0.000000 3.384887 4.791484 9.663176 9.346954 3.609227 8.820283 2.717766 2.928242 4.208855 4.274508 5.119300 4.924607 2.175057 4.988442 4.701637 3.450315 6.423219 6.487386 7.034944 1.096097 5.951333 7.363837 3.897607 7.160184 2.163978 3.424994 2.650687 2.282015 4.454629 5.071688 4.637165 5.971369 7.279452 8.122601 0.000000 6.068064 5.716517 4.688416 5.735417 5.832405 4.578727 5.035932 6.175070 4.665131 7.224500 5.908595 7.150823 4.180984 3.455253 2.179710 2.763391 3.962095 6.197529 5.394709 5.125490 1.091839 3.412590 2.635209 2.146051 5.060318 3.976212 5.784226 6.769504 8.203958 7.369712 7.436778 8.037521 7.275296 6.021417 6.174281 0.000000 5.453034 5.852353 6.602683 7.433023 5.558624 6.369412 4.750010 5.832461 4.978346 7.157774 6.370413 7.323226 3.443791 4.203515 2.766087 2.190067 5.200426 7.039150 6.559655 3.894193 2.630245 5.058284 1.092996 3.970831 3.419312 2.148939 5.389745 6.123621 7.979088 7.477839 7.435333 8.343633 8.132873 7.373606 4.990193 1.939015 0.000000 7.635594 6.564837 2.293773 3.854849 7.082703 2.578907 6.307390 7.406260 5.357690 8.054798 6.199908 7.666238 5.959578 3.926804 3.449339 4.704012 3.458624 5.908407 4.693767 7.161889 2.181178 2.148630 5.015240 1.092517 7.363137 6.399921 7.033664 8.240450 9.133434 8.012672 8.104004 8.311487 6.838241 4.878303 8.113548 2.474965 4.407935 0.000000 4.650185 6.384445 10.361672 10.542312 5.307765 9.770178 4.704813 5.142895 5.994575 6.624461 7.171067 7.264302 3.450460 6.288139 5.436770 3.953032 7.724597 8.421016 8.662150 2.175412 6.289822 8.297441 3.435292 7.676741 1.094808 2.184464 4.823794 4.590553 6.882675 7.284485 7.011426 8.344370 9.342258 9.713774 2.493300 6.070112 4.323019 8.417889 0.000000 5.539224 6.798017 9.053811 9.728932 6.082891 8.741380 5.448729 6.256450 6.273007 7.767089 7.647841 8.210640 3.929285 5.978298 4.705547 3.459254 7.231232 8.628195 8.457532 3.429922 5.004627 7.360777 2.169342 6.390527 2.182021 1.094986 5.857826 6.104014 8.325128 8.249740 8.128808 9.303093 9.677407 9.392746 4.333107 4.404430 2.466733 6.874525 2.521370 0.000000 0.3248570 0.1742205 0.1298844 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= 279 280 280 280 280 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 14906 LenP2D= 47926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.31D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 280 280 280 280 280 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1178.69732817126 -1178.90224142303 -0.204913251767 -1179.21331471653 -0.311073293506 -1179.23136304485 -0.018048328316 -1179.26222326016 -0.030860215311 -1179.26926468529 -0.007041425133 -1179.27535823529 -0.006093550002 -1179.27600534036 -0.000647105070 -1179.27605958166 -0.000054241296 -1179.27606396769 -0.000004386025 -1179.27595099112 0.000112976567 -1179.27594582918 0.000005161936 -1179.27595179400 -0.000005964816 -1179.27595167522 0.000000118776 -1179.27595189737 -0.000000222147 -1179.27595191020 -0.000000012834 -1179.27595191122 -0.000000001020 -1179.27595191136 -0.000000000134 -1179.27595191143 -0.000000000075 -1179.27595191149 -0.000000000058 -1179.27595191 20 1.175351995158e+03 -7.344046351132e+03 2.692680420571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31541025e+00 3.62893070e-01 -1.59058532e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.082024779 -0.039729248 0.031629718 -0.083758818 0.015830249 0.050998202 -0.049529553 -0.068939435 0.044946456 -0.040523204 0.080098155 -0.039396255 0.009827698 0.018446881 -0.073366628 0.070562361 -0.015264245 -0.002649542 -0.004058833 0.000785265 -0.011096622 0.015053947 0.008748645 -0.016191421 0.001222936 -0.010408368 0.001233961 0.004469057 0.013596497 0.006684610 -0.007482808 0.013678618 -0.002443889 -0.002539327 0.006657522 -0.007422149 0.003194983 0.004624548 -0.003335606 0.010411661 -0.001887652 0.000064669 0.011004521 0.008137325 -0.004316164 -0.008260433 -0.000492617 0.002354926 -0.015464743 0.005028991 -0.001008288 0.013643763 0.007024744 -0.001824869 -0.022129701 -0.002446803 0.003953131 0.002399263 0.003157499 -0.000800568 -0.008799689 -0.010106479 0.003878783 0.008766370 0.004576859 -0.001140580 -0.004103349 -0.007604549 0.002422723 -0.003310022 -0.015445774 0.003819417 0.011817321 -0.001306682 -0.002270354 0.000792918 -0.010256772 0.002339578 0.001285379 0.002239022 0.011395190 -0.011841137 -0.001695432 0.010071632 -0.000506748 -0.001616885 -0.000090763 0.000786463 -0.005178017 -0.004809648 0.002419149 -0.000965061 0.000380295 0.000055259 -0.003124302 -0.000003016 -0.001101778 0.002971118 -0.000097967 0.006778695 -0.001767374 -0.000886058 0.002053019 0.002122672 -0.001250926 -0.002530537 0.001139730 -0.000242565 0.002516032 -0.001002342 -0.000383348 0.000565184 0.004593781 -0.001205415 0.003313849 -0.000724121 -0.000473853 0.000976074 -0.003495962 0.000533201 0.083758818 0.021098431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.30818596081 -1179.30824965142 -0.000063690613 -1179.30824557574 0.000004075686 -1179.30825002740 -0.000004451663 -1179.30825048096 -0.000000453563 -1179.30825072631 -0.000000245349 -1179.30825073224 -0.000000005929 -1179.30825073258 -0.000000000341 -1179.30825073281 -0.000000000226 -1179.30825073286 -0.000000000055 -1179.30825073287 -0.000000000012 -1179.30825073 11 1.173830998882e+03 -7.291875127127e+03 2.667656131144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.810429 -18.809618 -18.790731 -18.788877 -14.210377 -14.202942 -9.987558 -9.974445 -9.959065 -9.952299 -9.949890 -9.946349 -9.944765 -9.943866 -9.937614 -9.935836 -9.933753 -9.933631 -9.930699 -9.930527 -9.929138 -9.928523 -9.928228 -9.927576 -9.924088 -9.917490 -1.116769 -1.098541 -0.963621 -0.941437 -0.842453 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276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13277 0.85880 0.99272 0.93271 1.00813 0.98856 1.28550 0.27642 0.31155 0.40723 1.13277 0.85880 0.99256 0.93036 0.96615 1.10183 1.21666 0.24649 0.37329 0.37640 1.13275 0.85884 0.99008 0.93006 1.23405 1.03614 1.01794 0.38364 0.29079 0.33686 1.13274 0.85885 0.98843 0.93396 1.27438 0.96697 1.05079 0.40795 0.24787 0.36039 1.15974 0.83048 0.90638 0.61240 0.93497 0.95424 0.99925 0.07433 0.24623 0.17524 1.15967 0.83047 0.89262 0.65286 0.99801 0.94691 0.95967 0.18391 0.11286 0.24720 1.17425 0.81385 0.71424 0.71404 0.88335 0.87357 0.89285 0.16882 0.06254 0.19196 1.17448 0.81385 0.74184 0.61222 0.95278 0.88219 0.71547 0.18062 0.04972 -0.00963 1.17429 0.81361 0.74530 0.45319 0.88957 0.92720 0.79440 -0.07095 -0.06049 0.15313 1.17427 0.81422 0.72218 0.64763 0.89668 0.84887 0.92308 0.13422 0.12145 0.18309 1.17434 0.81375 0.75383 0.41627 0.92019 0.90737 0.77274 -0.10036 -0.21850 0.18042 1.17423 0.81413 0.72019 0.68371 0.87896 0.91364 0.89124 0.16525 0.20494 0.16507 1.17434 0.81369 0.74828 0.45631 0.92263 0.88999 0.78286 -0.17216 -0.23267 0.14668 1.17430 0.81362 0.74334 0.54839 0.90934 0.91211 0.79182 -0.11192 0.05326 0.19487 1.17436 0.81365 0.75357 0.50478 0.91402 0.91608 0.76277 -0.11500 -0.25108 0.15500 1.17433 0.81371 0.74759 0.50188 0.89965 0.91908 0.78967 -0.03338 -0.08643 0.20380 1.17433 0.81377 0.75052 0.47058 0.90038 0.91636 0.79090 -0.24390 -0.08071 0.18849 1.17438 0.81396 0.75114 0.58050 0.91804 0.94012 0.75977 0.07504 0.22123 0.25025 1.17436 0.81394 0.75266 0.57485 0.97759 0.89176 0.74978 0.19328 0.07893 0.22271 1.17435 0.81396 0.75110 0.56127 0.91952 0.93000 0.77617 0.08419 0.14842 0.23975 1.17431 0.81397 0.74651 0.57191 0.91483 0.93650 0.78263 0.11526 0.15131 0.22742 1.17434 0.81380 0.75626 0.43321 0.77118 0.94508 0.85973 -0.07063 -0.06712 0.18810 1.17436 0.81396 0.75163 0.55813 0.93036 0.92081 0.76577 0.07757 0.11894 0.23633 1.17437 0.81393 0.75272 0.60270 0.94583 0.92358 0.74784 0.17522 0.14015 0.20514 1.17441 0.81410 0.75593 0.54504 0.93646 0.91152 0.75666 0.14692 -0.00458 0.22099 1.17440 0.81408 0.75389 0.54702 0.91129 0.93548 0.76168 0.01136 0.12876 0.21990 0.50663 0.24139 0.51581 0.20560 0.51426 0.24936 0.50741 0.22423 0.51108 0.26975 0.51368 0.23350 0.51571 0.23907 0.50736 0.18747 0.51833 0.24250 0.51823 0.25197 0.51936 0.25339 0.50632 0.20612 0.51524 0.24863 0.51520 0.24827 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 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.194404 -0.195291 -0.211159 -0.222339 0.106758 0.015812 -0.489472 -0.113547 0.180755 -0.465702 0.379941 -0.611366 0.470032 -0.029129 0.371828 0.070115 0.319278 -0.484420 -0.429866 -0.398725 -0.434656 0.196043 -0.347847 -0.481469 -0.257454 -0.257861 0.251980 0.278599 0.236375 0.268363 0.219168 0.252817 0.245226 0.305165 0.239170 0.229807 0.227255 0.287567 0.236124 0.236530 0.00000 2.73704587e+00 4.13405090e-01 -1.75106546e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9569 1.0508 -4.4508 8.3254 -174.2041 -121.4181 -159.9217 -0.9867 -8.8776 -6.4587 -22.3561 30.4299 -8.0737 -0.9867 -8.8776 -6.4587 246.6355 -9.9507 -11.3222 28.2885 15.4381 -53.9787 -19.8332 1.8041 -2.1680 -10.3318 -7586.8986 -3113.2016 -877.4057 -223.5949 -10.6700 -80.0235 -8.2817 -8.3475 38.3070 -1534.6012 -1302.8091 -762.2675 68.4972 20.0657 6.7323 0 -1179.3082507 4.948E-9 2.489E-5 -16.6212503,22.6238752,-6.0026249,-0.7335538,-6.6002946,-4.8018484 C01 [X(C20H14N2O4)] 2.7370459 0.4134051 -1.7510655 @ 0.000055756 -0.000031449 0.000020923 0.000004673 0.000012669 0.000014641 -0.000017414 0.000067421 -0.000032240 0.000008873 -0.000045666 0.000028698 -0.000062645 -0.000002487 -0.000032176 -0.000000316 0.000048301 0.000026236 0.000041868 -0.000001750 0.000087218 -0.000034918 -0.000030158 -0.000098566 -0.000008631 0.000035274 -0.000006821 0.000006330 -0.000018908 -0.000010121 0.000001775 -0.000020641 -0.000016449 -0.000004681 -0.000017125 0.000038350 0.000022637 0.000002924 -0.000008197 0.000026662 -0.000021868 -0.000002979 -0.000046842 0.000006842 0.000018394 0.000008050 0.000008822 -0.000000594 -0.000071614 0.000024257 0.000012732 0.000002002 -0.000005152 -0.000016358 0.000037795 0.000014322 -0.000021862 -0.000018736 -0.000009233 0.000012859 -0.000004038 0.000019244 0.000005716 0.000055237 -0.000001689 0.000000993 0.000012967 -0.000004725 0.000000216 -0.000018802 -0.000005401 0.000008596 -0.000025557 -0.000012438 0.000007441 -0.000009995 -0.000000189 0.000007983 -0.000003353 -0.000001160 -0.000039950 0.000024010 -0.000009783 0.000022342 0.000007561 -0.000008253 -0.000033088 0.000026370 0.000013067 -0.000010281 0.000004251 -0.000020933 -0.000013105 0.000012342 -0.000001365 -0.000008771 0.000012373 -0.000000170 0.000000315 0.000001249 0.000009023 0.000000948 -0.000000320 -0.000019064 -0.000002902 -0.000014216 0.000017504 0.000008198 -0.000000489 0.000004625 0.000006476 -0.000004454 0.000024155 0.000008147 -0.000012460 -0.000014745 0.000007983 -0.000013301 -0.000004095 0.000009055 332.22499999999974 AuxInfo=1/0/N:26,25,23,20,18,12,19,21,10,24,11,16,13,15,17,22,8,9,14,7,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:40O1O1O1O1NNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s5s7;s7;s8;s9;s10s11;s7;s9;s14;s13s15;s14;s11;s17s18;s13;s15;s6s17;s16;s21s22;s20;s23s25;s7;s8;s10;s10;s12;s12;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000179307 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:26,25,23,20,18,12,19,21,10,24,11,16,13,15,17,22,8,9,14,7,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:40O1O1O1O1NNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s5s7;s7;s8;s9;s10s11;s7;s9;s14;s13s15;s14;s11;s17s18;s13;s15;s6s17;s16;s21s22;s20;s23s25;s7;s8;s10;s10;s12;s12;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19307.inp" -scrdir="/scratch/" chk=000179307-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179307 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000066 0.082716 0.014953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.903592e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2271.0797437026 288 680 288 90 90 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 40 40 40 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 0 332.22499999999974 AuxInfo=1/0/N:26,25,23,20,18,12,19,21,10,24,11,16,13,15,17,22,8,9,14,7,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:40O1O1O1O1NNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s5s7;s7;s8;s9;s10s11;s7;s9;s14;s13s15;s14;s11;s17s18;s13;s15;s6s17;s16;s21s22;s20;s23s25;s7;s8;s10;s10;s12;s12;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281752 0.000000 8.914513 7.344255 0.000000 8.763168 6.947926 2.271427 0.000000 1.287639 1.286272 8.122510 7.732658 0.000000 8.184928 6.531231 1.296313 1.295953 7.280666 0.000000 3.306027 3.170119 7.426906 6.803567 2.541393 6.434426 0.000000 2.410411 2.430815 8.385449 7.689967 1.539768 7.391145 1.586263 0.000000 4.198258 3.173913 6.144984 5.332009 3.157331 5.065549 1.514125 2.537919 0.000000 3.614633 2.885595 8.642812 7.579910 2.546236 7.534621 2.607253 1.551872 2.914132 0.000000 4.931734 3.548235 6.523676 5.251482 3.721593 5.318400 2.477158 2.932507 1.404613 2.509401 0.000000 4.881805 3.829016 8.023265 6.671282 3.722915 6.813127 2.762127 2.591125 2.490135 1.558178 1.512359 0.000000 3.233986 3.747769 7.496088 7.307767 2.994555 6.692698 1.519975 2.605194 2.563988 3.972372 3.832174 4.281916 0.000000 4.799006 3.670462 4.848231 4.382995 3.903039 3.871957 2.583134 3.717360 1.431428 4.245643 2.472720 3.827668 2.940579 0.000000 4.683729 4.098385 5.015799 5.164836 4.137753 4.340143 2.969338 4.189121 2.493283 5.122528 3.787646 4.978172 2.529829 1.447733 0.000000 3.967714 4.151023 6.459924 6.627253 3.750965 5.823081 2.566372 3.743920 2.910485 5.009579 4.314400 5.153597 1.426736 2.541657 1.484480 0.000000 5.987245 4.445954 3.714191 2.942456 4.988120 2.581555 3.901001 4.872470 2.487536 5.054261 2.866514 4.376294 4.398476 1.458172 2.531515 3.885563 0.000000 6.059164 4.317348 5.740848 4.148445 4.813683 4.478687 3.794749 4.267996 2.438124 3.688226 1.419773 2.581752 5.001803 2.845785 4.293200 5.187608 2.461838 0.000000 6.515672 4.714965 4.351405 2.819238 5.351915 3.083249 4.343052 5.065140 2.831182 4.798367 2.453238 3.858071 5.229246 2.484672 3.821307 5.025394 1.433803 1.396793 0.000000 3.336158 4.588275 8.834610 8.712288 3.548750 8.076500 2.529662 3.133872 3.862966 4.598011 4.999600 5.131840 1.415141 4.353800 3.822393 2.459500 5.810952 6.271610 6.608997 0.000000 5.752099 5.077523 4.105822 4.825397 5.299002 3.752631 4.376807 5.540935 3.763144 6.433645 4.924016 6.238174 3.819160 2.452224 1.408395 2.524461 2.871100 5.126012 4.303318 4.983701 0.000000 6.849881 5.385952 2.380995 2.403906 5.996335 1.481246 5.058809 6.088086 3.785307 6.416149 4.310516 5.817956 5.222612 2.475867 2.864046 4.347991 1.446231 3.812319 2.549647 6.600577 2.443743 0.000000 4.619585 5.223373 7.067651 7.595782 4.748632 6.646649 3.855114 4.902427 4.336060 6.288076 5.739772 6.535214 2.445696 3.849072 2.537447 1.426432 5.066097 6.585604 6.316470 2.801530 2.962825 5.231421 0.000000 6.737604 5.639548 2.699456 3.610460 6.112940 2.433085 5.239551 6.351446 4.265437 6.984025 5.135647 6.589866 4.989596 2.834395 2.459782 3.824039 2.480623 4.939885 3.817229 6.255066 1.409687 1.401450 4.370961 0.000000 4.106841 5.578528 9.276116 9.455573 4.598492 8.676556 3.837154 4.461135 5.022321 5.965588 6.264519 6.513727 2.460558 5.221354 4.342094 2.858244 6.649043 7.458867 7.625198 1.406824 5.218241 7.203367 2.440465 6.597077 0.000000 4.685215 5.845914 8.472194 8.951656 5.108635 8.035925 4.353748 5.198046 5.208571 6.693811 6.572246 7.115678 2.834332 5.011804 3.831968 2.472142 6.328794 7.589369 7.493935 2.434128 4.367611 6.606253 1.404803 5.775455 1.415005 0.000000 4.118558 4.145148 8.096426 7.291639 3.427605 7.041133 1.113812 2.112261 2.135545 2.796804 2.724334 2.659042 2.134051 3.296295 3.748400 3.281970 4.506122 4.071438 4.782316 2.749089 5.135803 5.716952 4.457902 5.966411 4.088252 4.785744 0.000000 2.396478 3.246248 9.366900 8.731416 2.087495 8.397968 2.203259 1.101068 3.475240 2.218460 3.910248 3.342386 2.830987 4.627996 4.898798 4.152280 5.872799 5.289366 6.115986 2.824248 6.257987 7.051413 5.104562 7.201284 4.112083 5.097968 2.393287 0.000000 4.045098 3.734868 9.737036 8.614949 3.214915 8.614482 3.379955 2.183269 3.919464 1.104036 3.466767 2.198126 4.656793 5.292613 6.110570 5.840847 6.126477 4.614401 5.811175 5.010239 7.454403 7.502249 7.042867 8.058167 6.373048 7.274441 3.315659 2.339131 0.000000 3.624588 2.378567 8.442631 7.407849 2.483125 7.377750 3.294557 2.169156 3.300752 1.103538 2.804426 2.169542 4.561412 4.435646 5.358274 5.415247 5.057789 3.686776 4.720265 5.287636 6.555812 6.357973 6.691909 6.983774 6.587216 7.196995 3.729342 2.934240 1.785349 0.000000 5.330975 4.664455 8.581853 7.217414 4.312458 7.360212 2.838125 2.922309 2.876641 2.190242 2.168275 1.110109 4.281203 4.236501 5.268962 5.273904 4.901127 3.259116 4.474576 4.957607 6.574999 6.322978 6.591116 7.021583 6.338260 7.046487 2.290785 3.400619 2.476419 3.080272 0.000000 5.707481 4.441274 8.394368 6.829634 4.517875 7.153477 3.855651 3.532356 3.416517 2.189958 2.170289 1.103823 5.373931 4.630481 5.891443 6.194310 4.906073 2.698733 4.087344 6.222953 7.073659 6.338572 7.592287 7.264937 7.608972 8.208200 3.738006 4.245980 2.561409 2.451158 1.776300 0.000000 6.795734 4.984140 6.399478 4.561343 5.517861 5.134712 4.655171 4.915412 3.428216 4.018828 2.178364 2.807628 5.968151 3.941647 5.388929 6.252546 3.450717 1.095938 2.157934 7.174143 6.197338 4.702334 7.659975 5.919921 8.417256 8.625913 4.805308 5.894787 4.790269 3.934217 3.480692 2.473812 0.000000 7.508385 5.592707 4.002922 2.085900 6.338481 2.756434 5.431629 6.110801 3.920092 5.735467 3.439218 4.739794 6.294120 3.470553 4.704118 6.000695 2.179764 2.160867 1.089019 7.682240 4.951047 2.791512 7.233452 4.182975 8.665762 8.463548 5.843165 7.171948 6.717174 5.565472 5.361527 4.783131 2.484031 0.000000 3.384886 4.791483 9.663176 9.346953 3.609226 8.820283 2.717766 2.928241 4.208854 4.274508 5.119300 4.924606 2.175056 4.988442 4.701637 3.450314 6.423219 6.487386 7.034944 1.096096 5.951332 7.363836 3.897606 7.160184 2.163978 3.424994 2.650687 2.282015 4.454629 5.071687 4.637165 5.971369 7.279452 8.122601 0.000000 6.068063 5.716515 4.688416 5.735417 5.832405 4.578727 5.035932 6.175069 4.665130 7.224500 5.908595 7.150822 4.180983 3.455253 2.179710 2.763390 3.962094 6.197528 5.394709 5.125489 1.091839 3.412590 2.635209 2.146050 5.060317 3.976212 5.784224 6.769503 8.203958 7.369711 7.436777 8.037521 7.275296 6.021417 6.174280 0.000000 5.453034 5.852352 6.602683 7.433022 5.558625 6.369412 4.750011 5.832461 4.978346 7.157774 6.370414 7.323226 3.443791 4.203515 2.766088 2.190067 5.200426 7.039150 6.559655 3.894193 2.630245 5.058284 1.092997 3.970831 3.419312 2.148939 5.389744 6.123621 7.979088 7.477839 7.435333 8.343632 8.132874 7.373607 4.990193 1.939015 0.000000 7.635593 6.564836 2.293773 3.854849 7.082703 2.578907 6.307390 7.406261 5.357690 8.054799 6.199909 7.666238 5.959577 3.926804 3.449339 4.704012 3.458624 5.908407 4.693768 7.161889 2.181178 2.148630 5.015240 1.092517 7.363137 6.399921 7.033663 8.240449 9.133434 8.012672 8.104004 8.311487 6.838242 4.878303 8.113547 2.474965 4.407934 0.000000 4.650184 6.384444 10.361673 10.542312 5.307765 9.770178 4.704813 5.142894 5.994575 6.624461 7.171067 7.264302 3.450460 6.288140 5.436770 3.953032 7.724598 8.421016 8.662150 2.175412 6.289822 8.297441 3.435292 7.676741 1.094809 2.184464 4.823794 4.590552 6.882675 7.284485 7.011427 8.344370 9.342259 9.713774 2.493300 6.070111 4.323019 8.417888 0.000000 5.539224 6.798016 9.053811 9.728932 6.082891 8.741380 5.448730 6.256450 6.273007 7.767089 7.647841 8.210640 3.929285 5.978299 4.705547 3.459254 7.231232 8.628195 8.457532 3.429923 5.004627 7.360777 2.169342 6.390527 2.182020 1.094985 5.857826 6.104014 8.325127 8.249739 8.128808 9.303093 9.677407 9.392747 4.333106 4.404430 2.466733 6.874525 2.521370 0.000000 C20H14N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:26,25,23,20,18,12,19,21,10,24,11,16,13,15,17,22,8,9,14,7,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:40O1O1O1O1NNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s5s7;s7;s8;s9;s10s11;s7;s9;s14;s13s15;s14;s11;s17s18;s13;s15;s6s17;s16;s21s22;s20;s23s25;s7;s8;s10;s10;s12;s12;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3248571 0.1742205 0.1298844 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= 17020 NPrTT= 88998 LenC2= 14906 LenP2D= 47926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.31D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 279 280 280 280 280 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1178.69852179043 -1178.90565581435 -0.207134023926 -1179.23965744406 -0.334001629709 -1179.24856251353 -0.008905069469 -1179.27679596497 -0.028233451442 -1179.29987936077 -0.023083395798 -1179.30765406224 -0.007774701467 -1179.30849966802 -0.000845605785 -1179.30856036351 -0.000060695485 -1179.30858889433 -0.000028530817 -1179.30859514749 -0.000006253168 -1179.30831021771 0.000284929787 -1179.30831074329 -0.000000525583 -1179.30831068155 0.000000061737 -1179.30831101243 -0.000000330881 -1179.30831107020 -0.000000057764 -1179.30831108410 -0.000000013898 -1179.30831108444 -0.000000000341 -1179.30831108455 -0.000000000115 -1179.30831108454 0.000000000015 -1179.30831108460 -0.000000000063 -1179.30831108 21 1.173830691808e+03 -7.291874720907e+03 2.667655974312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047128. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.99D+03 3.55D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 8.79D+02 1.08D+01. 120 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.38D+00 1.59D-01. 120 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.58D-03 4.57D-03. 106 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 5.91D-07 7.67D-05. 26 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 7.38D-11 1.20D-06. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.42D-14 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 615 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.371 -20.600 290.428 25.034 24.246 130.509 939.211 -70.906 673.407 94.251 99.581 250.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5873.500S Sun Oct 8 00:55:00 2017 -18.81043 -18.80962 -18.79073 -18.78888 -14.21038 -14.20294 -9.98756 -9.97445 -9.95907 -9.95230 -9.94990 -9.94636 -9.94477 -9.94387 -9.93763 -9.93584 -9.93376 -9.93362 -9.93070 -9.93052 -9.92914 -9.92853 -9.92823 -9.92758 -9.92409 -9.91749 -1.11677 -1.09854 -0.96362 -0.94144 -0.84246 -0.81296 -0.80422 -0.77251 -0.75813 -0.73655 -0.71919 -0.70092 -0.69507 -0.68362 -0.65244 -0.62713 -0.60734 -0.59236 -0.57900 -0.56839 -0.54832 -0.53082 -0.51338 -0.50263 -0.49640 -0.48482 -0.48067 -0.46816 -0.46574 -0.45762 -0.45012 -0.44044 -0.43680 -0.43414 -0.42774 -0.42361 -0.41570 -0.39819 -0.39768 -0.39506 -0.38593 -0.37266 -0.37103 -0.36814 -0.36498 -0.35650 -0.35143 -0.33951 -0.33528 -0.32853 -0.31048 -0.30446 -0.30285 -0.29167 -0.27737 -0.26129 -0.25913 -0.25136 -0.24763 -0.24570 -0.24277 -0.24029 -0.22678 -0.20889 -0.13831 -0.13168 -0.08755 -0.07096 -0.06157 -0.05630 -0.00649 0.02300 0.03211 0.05453 0.05820 0.06795 0.07266 0.07976 0.08707 0.09185 0.10048 0.10798 0.11232 0.11665 0.12261 0.12681 0.12937 0.13695 0.14194 0.14492 0.14963 0.15962 0.16637 0.17414 0.17860 0.18109 0.18771 0.19073 0.19605 0.20092 0.20261 0.21867 0.22614 0.22967 0.23175 0.23656 0.24162 0.24503 0.24834 0.25552 0.25920 0.26238 0.26954 0.28089 0.28697 0.28894 0.29220 0.29634 0.30201 0.30971 0.31523 0.31951 0.32539 0.32762 0.33056 0.33795 0.34228 0.34647 0.35296 0.35529 0.36048 0.36077 0.36522 0.36865 0.37564 0.38124 0.38759 0.38953 0.39510 0.40076 0.40930 0.41502 0.42004 0.42571 0.43807 0.44070 0.45241 0.46298 0.48194 0.48988 0.49356 0.49619 0.50150 0.50672 0.51297 0.51646 0.52487 0.53641 0.55035 0.55403 0.56143 0.56268 0.57021 0.57835 0.58501 0.59238 0.59690 0.60216 0.61461 0.63118 0.63610 0.63732 0.65039 0.65626 0.66242 0.66887 0.67481 0.69379 0.70419 0.71726 0.74357 0.74853 0.75444 0.76073 0.77743 0.78253 0.81336 0.81476 0.81817 0.83305 0.84013 0.87380 0.87850 0.89306 0.90508 0.92069 0.93199 0.93641 0.94882 0.96081 0.96648 0.97607 0.98533 0.98617 0.99616 1.01900 1.04263 1.05406 1.06447 1.09135 1.09633 1.11402 1.13507 1.14856 1.15840 1.18097 1.19171 1.22136 1.23887 1.25451 1.26540 1.27718 1.30149 1.31550 1.34106 1.36500 1.39678 1.42490 1.44173 1.45925 1.49926 1.55763 1.57978 1.65890 1.71849 1.76261 22.24690 22.43215 22.48729 22.51704 22.55067 22.56328 22.58681 22.59455 22.62291 22.62765 22.65566 22.67464 22.68223 22.71736 22.72832 22.73434 22.74888 22.76592 22.78589 22.82340 31.28448 31.35304 41.45830 41.46347 41.53507 41.56462 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 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.194408 -0.195282 -0.211153 -0.222349 0.106753 0.015801 -0.489497 -0.113474 0.180639 -0.465630 0.379693 -0.611367 0.470125 -0.029030 0.371766 0.070199 0.319211 -0.484361 -0.429794 -0.398704 -0.434675 0.196168 -0.347912 -0.481526 -0.257415 -0.257854 0.252009 0.278604 0.236358 0.268331 0.219167 0.252819 0.245211 0.305160 0.239156 0.229794 0.227253 0.287570 0.236115 0.236531 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 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.194408 -0.195282 -0.211153 -0.222349 0.106753 0.015801 -0.237488 0.165130 0.180639 0.039058 0.379693 -0.139381 0.470125 -0.029030 0.371766 0.070199 0.319211 -0.239150 -0.124634 -0.159548 -0.204882 0.196168 -0.120659 -0.193956 -0.021300 -0.021324 0.00000 -2.75959888e+00 -3.77998888e-01 -1.72347401e+00 3.86371449e+02 -2.05996472e+01 2.90427917e+02 2.50343336e+01 2.42457739e+01 1.30509145e+02 -8.9424 -0.0006 -0.0005 -0.0003 5.3527 14.4235 22.2081 32.6784 43.1933 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9147 32.6485 43.1585 57.3093 61.2614 67.1482 113.0314 148.2436 181.3160 185.8319 209.4723 242.7954 273.0015 295.5511 307.5416 317.7842 330.4644 352.9584 368.0894 395.7773 433.7811 441.0241 460.6664 477.5513 510.2672 524.3449 532.3082 545.9455 571.5550 576.6863 592.2104 616.3185 633.3422 639.3291 667.6576 682.7923 692.7522 709.0804 730.2859 741.0691 764.7190 777.8454 785.7627 820.0548 842.3261 848.8035 860.4821 863.8338 868.8057 887.8110 916.8432 924.5441 959.4787 963.1616 985.7457 992.8054 995.2597 1000.7242 1039.9850 1048.1809 1070.0977 1078.3994 1118.1309 1145.8303 1166.0657 1169.4458 1177.2990 1183.1234 1191.9606 1205.8745 1208.0397 1212.3051 1216.6113 1242.4863 1251.3121 1261.8269 1276.5005 1289.3445 1309.9049 1314.3182 1329.3790 1333.6390 1355.4944 1365.8784 1384.3953 1395.9052 1407.7621 1421.8256 1427.7162 1451.9550 1460.7935 1467.4003 1473.1315 1493.3918 1529.5236 1580.3857 1581.6602 1594.1421 1616.0373 1623.9377 2918.9965 2965.7601 3018.1604 3056.7742 3074.8998 3090.3803 3125.1419 3134.2752 3141.0594 3157.8621 3168.5518 3175.5866 3189.1264 3209.8450 11.4272 12.9957 11.2115 5.5432 6.7493 5.6320 4.7337 3.6556 6.0017 6.2837 5.0356 4.9228 5.8829 4.1126 4.6997 4.6793 6.3244 5.5929 5.2669 6.7370 4.5016 4.4125 4.2466 3.4133 4.8041 4.0490 4.3848 5.6957 4.6725 5.7809 4.6551 4.7063 5.7694 5.1048 5.8026 4.9411 5.9337 4.4651 2.5910 5.7986 2.7309 4.4476 2.5673 3.5536 1.9260 2.8446 1.9328 2.9655 1.8512 2.4977 4.6222 2.9668 1.6876 3.0302 1.3961 1.3631 1.3599 3.5242 2.3219 2.5608 2.8863 2.7639 3.0388 1.7370 1.6944 1.4146 1.7968 1.2215 1.9259 1.7305 2.0117 1.7841 1.7806 2.2736 1.9774 1.6034 1.4706 1.4357 2.0412 1.5740 2.1173 2.3207 1.7856 3.8198 5.7396 6.5489 4.2409 3.5900 2.7248 2.9580 1.3222 2.4410 1.1161 2.8227 5.1648 5.3626 7.5831 7.4257 6.2934 8.0247 1.0810 1.0675 1.0609 1.0936 1.0932 1.0968 1.0875 1.0912 1.0884 1.0935 1.0933 1.0938 1.0948 1.0931 0.0032 0.0082 0.0123 0.0107 0.0149 0.0150 0.0356 0.0473 0.1163 0.1279 0.1302 0.1710 0.2583 0.2117 0.2619 0.2784 0.4069 0.4105 0.4204 0.6218 0.4991 0.5057 0.5310 0.4586 0.7370 0.6559 0.7320 1.0002 0.8993 1.1327 0.9619 1.0533 1.3635 1.2294 1.5240 1.3572 1.6778 1.3227 0.8141 1.8762 0.9409 1.5855 0.9339 1.4080 0.8051 1.2075 0.8432 1.3038 0.8233 1.1599 2.2893 1.4942 0.9154 1.6562 0.7993 0.7916 0.7936 2.0794 1.4796 1.6577 1.9473 1.8938 2.2384 1.3437 1.3574 1.1399 1.4673 1.0074 1.6122 1.4826 1.7297 1.5449 1.5528 2.0680 1.8242 1.5042 1.4119 1.4062 2.0635 1.6019 2.2046 2.4319 1.9330 4.1987 6.4811 7.5185 4.9519 4.2760 3.2725 3.6741 1.6623 3.0969 1.4270 3.7091 7.1190 7.8914 11.1770 11.1184 9.6837 12.4687 5.4269 5.5319 5.6938 6.0206 6.0899 6.1715 6.2576 6.3159 6.3271 6.4248 6.4673 6.4991 6.5604 6.6354 1.1086 0.7387 0.3194 1.8495 0.3602 1.4822 3.7606 1.8597 2.8054 1.5802 0.9811 0.0914 0.7729 1.2123 0.4836 2.5967 0.0533 0.3138 2.7395 0.2391 1.2677 1.3425 3.4377 0.5990 1.1018 0.7451 5.6442 3.7480 6.7850 0.8864 0.3119 1.7536 4.3309 2.7618 2.7151 0.8996 1.7665 0.3148 20.6145 20.2246 21.4269 4.1101 57.9123 5.4378 31.4570 16.6089 10.1296 21.8829 12.1312 6.2074 10.9854 1.2107 3.4947 4.8500 1.8987 1.6363 0.3530 3.9616 5.6697 0.2819 2.1085 6.3751 14.7546 7.1740 94.3079 20.1514 208.8402 61.9298 220.8610 78.2383 39.5152 57.2980 44.6260 28.9532 8.2276 10.2751 30.8468 5.9553 13.9209 12.3727 48.7570 21.6814 3.7418 40.7635 0.3124 5.6436 17.5436 6.5266 66.1926 4.1110 9.7915 20.0768 9.0578 2.4144 80.9888 51.3918 48.4153 17.3385 0.3472 4.8300 10.9226 26.7912 28.2222 28.2437 0.4227 15.1403 8.6805 15.6498 7.5843 17.6327 6.0602 25.1509 5.5711 6.7504 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.51 0.27 0.12 0.21 -0.33 0.00 -0.08 -0.04 0.15 -0.05 0.01 0.04 0.26 -0.02 0.06 -0.07 -0.01 0.08 -0.05 0.01 -0.01 0.02 0.02 0.06 -0.04 0.01 -0.04 -0.08 0.00 -0.07 -0.05 0.01 -0.03 -0.05 0.02 -0.04 -0.04 0.01 -0.04 -0.05 0.01 -0.02 -0.05 0.01 -0.02 -0.04 0.01 -0.05 -0.05 0.00 0.00 -0.05 0.01 -0.02 -0.05 0.00 0.00 -0.04 0.01 -0.07 -0.06 0.00 0.02 -0.06 0.00 0.04 -0.04 0.02 -0.09 -0.06 -0.01 0.05 -0.04 0.01 -0.11 -0.04 0.02 -0.12 -0.09 -0.03 0.02 -0.01 0.10 0.22 -0.12 0.09 -0.17 -0.15 -0.12 -0.08 -0.03 0.03 -0.05 -0.06 0.01 -0.05 -0.05 0.01 -0.02 -0.05 0.00 0.01 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