Gaussian 09 GINC-KIMIK2077 CBGUSER 000192501 EM64L-G09RevD.01 18-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 343.6814999999998 0 1 AuxInfo=1/0/N:22,23,14,12,18,21,13,15,11,19,16,20,17,1,9,10,8,7,3,5,6,4,2/E:(1,2)(20,21)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:38ClSO1OO1O1NNN2N2CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s2;s4;s4;s7;s11;s7;s12s13;s7;s9s15;s1s3s11;s15;s2;s10s16s19;s18s19;s8;s8;s11;s12;s12;s13;s13;s14;s14;s18;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8895.inp" -scrdir="/scratch/" chk=000192501.chk nprocshared=4 mem=3GB #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 000192501 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 35 32 16 16 16 16 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 4 4 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 18 18 19 19 21 22 22 22 23 23 23 17 5 6 8 19 17 9 10 11 13 15 22 23 16 20 12 17 24 14 25 26 14 27 28 29 30 16 18 20 21 31 20 21 32 33 34 35 36 37 38 1.7902 1.4449 1.4549 1.7153 1.7426 1.1838 1.3584 1.3848 1.4813 1.4968 1.3762 1.4791 1.4806 1.3395 1.3427 1.5436 1.5347 1.1247 1.5381 1.1061 1.1077 1.5375 1.1134 1.1132 1.1049 1.1069 1.458 1.393 1.4996 1.4208 1.0871 1.4152 1.376 1.1051 1.1066 1.105 1.1017 1.1089 1.1021 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 8 9 11 11 13 2 2 22 4 4 7 7 7 12 12 17 11 11 11 14 14 25 7 7 7 14 14 27 12 12 12 13 13 29 7 7 16 9 9 15 1 1 3 15 15 21 2 2 20 10 10 16 18 18 19 8 8 8 33 33 34 8 8 8 36 36 37 2 2 2 2 2 2 4 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 23 23 23 23 23 23 6 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 19 19 5 5 6 6 8 8 10 9 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 2 2 2 23 23 23 2 2 2 22 22 22 4 4 4 4 7 7 7 17 17 17 24 24 24 7 7 12 12 24 24 11 11 11 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 18 18 7 7 16 16 9 9 15 15 15 15 31 31 2 2 21 21 2 2 20 20 2 2 2 2 2 2 2 2 2 2 2 2 4 4 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 8 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 8 8 8 8 8 8 19 19 19 19 19 19 9 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 16 16 20 20 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 23 22 23 22 23 20 21 20 21 20 21 16 20 12 17 24 12 17 24 14 27 28 14 27 28 16 18 16 18 33 34 35 33 34 35 36 37 38 36 37 38 15 20 16 19 14 25 26 14 25 26 14 25 26 1 3 1 3 1 3 13 29 30 13 29 30 13 29 30 12 29 30 12 29 30 12 29 30 9 20 9 20 21 31 21 31 10 19 10 19 19 32 19 32 10 16 10 16 18 32 18 32 -169.3773 -28.7055 60.6882 -158.6399 -50.9885 89.6834 55.3624 -120.7619 -174.6593 9.2164 -61.3787 122.497 0.1114 -0.4266 16.4578 -101.6187 137.1758 -167.2558 74.6677 -46.5378 -3.0692 -123.6922 118.1859 -179.2801 60.0968 -58.0251 -179.2921 2.1919 -3.508 177.9759 -50.1945 -166.4877 72.5068 168.0431 51.7499 -69.2556 32.2377 -89.437 149.3903 173.5234 51.8487 -69.324 -179.2203 0.2153 0.5261 179.5885 -23.134 -145.6949 96.7324 95.7634 -26.7976 -144.3703 -143.009 94.43 -23.1427 -168.8463 12.1563 75.9184 -103.0789 -46.8628 134.1399 21.6642 143.2115 -98.9771 144.6245 -93.8283 23.9831 -97.5157 24.0316 141.843 -11.7547 -133.2798 108.9195 107.2632 -14.2618 -132.0625 -131.8472 106.6277 -11.173 0.1031 -179.2779 178.7104 -0.6706 179.7372 -1.5434 1.1753 179.8947 -0.4731 -179.6907 179.056 -0.1616 -0.869 178.9841 -179.6402 0.2129 5.371 -175.6708 -178.4444 0.5138 176.2787 -3.571 -0.034 -179.8837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 228 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 38 38 38 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= 15576 NPrTT= 78341 LenC2= 13027 LenP2D= 40421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.05D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00308 0.00342 0.00438 0.00594 0.00629 0.00778 0.01112 0.01415 0.01439 0.01527 0.01701 0.01772 0.01904 0.01997 0.02034 0.02122 0.02195 0.02561 0.02982 0.03299 0.04242 0.04615 0.05085 0.05129 0.05382 0.05532 0.05682 0.05958 0.06492 0.06651 0.06828 0.06895 0.06904 0.06954 0.07717 0.07727 0.08269 0.09040 0.09293 0.10563 0.10655 0.13326 0.14194 0.15381 0.15847 0.15944 0.15990 0.16004 0.16014 0.16040 0.16051 0.16587 0.18947 0.19195 0.19469 0.20214 0.21245 0.22307 0.22638 0.23117 0.24173 0.24838 0.24947 0.25009 0.25078 0.25162 0.25246 0.26516 0.27235 0.27864 0.28008 0.29109 0.29564 0.31494 0.31839 0.32109 0.32261 0.32617 0.32761 0.32853 0.32975 0.32995 0.33058 0.33135 0.33172 0.33217 0.33333 0.33477 0.33541 0.33879 0.34586 0.34731 0.35158 0.36269 0.40724 0.42294 0.43610 0.44252 0.45959 0.48568 0.49446 0.50002 0.54379 0.59506 0.60727 0.95949 1.13116 RFO step: Lambda=-3.07194476D-07. 1 2 3 0.00243777 0.00000321 0.00000000 0.00000304 0.00000271 0.00000271 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 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 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 3.62364 3.06495 3.07377 3.55883 3.58920 2.30553 2.71036 2.73922 2.77216 2.82568 2.61353 2.79329 2.79773 2.56935 2.57685 2.94677 2.91693 2.08565 2.92513 2.08127 2.08689 2.92074 2.08953 2.08317 2.08169 2.08606 2.74732 2.67366 2.76965 2.69540 2.06585 2.69008 2.63013 2.07169 2.08396 2.08821 2.10435 2.08332 2.09763 2.08940 2.13583 1.85113 1.90106 1.83438 1.80259 1.93596 1.95572 1.96104 2.12476 2.19700 1.93820 1.96736 2.03672 1.82268 1.81093 1.80826 1.95455 1.96104 1.91038 1.95042 1.87944 1.79577 1.96320 1.88762 1.98684 1.93889 1.88895 1.80956 1.91729 1.93059 1.96025 1.97005 1.87619 1.81552 1.95943 1.92767 1.94990 1.92495 1.88642 2.11787 2.14755 2.01766 2.24445 1.91651 2.12197 2.11205 1.90904 2.26095 2.13745 2.09803 2.04730 2.15844 2.05455 2.06775 1.91893 2.27701 2.08695 2.13447 2.09082 2.05765 1.90526 1.86941 1.98998 1.88333 1.92043 1.89195 1.90125 1.99100 1.86670 1.90350 1.88900 1.90978 -3.00091 -0.67821 0.99753 -2.96295 -0.93929 1.38342 0.84666 -2.21868 -3.14158 0.07627 -1.18440 2.03345 0.00298 -0.00444 0.27195 -1.78511 2.38005 -2.89810 1.32804 -0.78999 0.12664 -1.97162 2.24313 -2.98509 1.19983 -0.86860 3.06367 -0.06149 -0.11040 3.04763 -0.79803 -2.83285 1.35739 -3.08536 1.16300 -0.92995 0.65476 -1.47636 2.69272 2.92845 0.79734 -1.31677 -3.11742 -0.00035 0.00405 3.11870 -0.55661 -2.70190 1.49613 1.53093 -0.61436 -2.69952 -2.67189 1.46601 -0.61914 -2.79082 0.40271 1.49726 -1.59240 -0.62642 2.56710 0.64001 2.75116 -1.42529 2.76940 -1.40263 0.70410 -1.37618 0.73498 2.84171 -0.47602 -2.59355 1.59115 1.59281 -0.52472 -2.62320 -2.56578 1.59987 -0.49861 -0.02252 -3.13702 3.10380 -0.01071 -3.14115 -0.03101 0.01601 3.12615 -0.00250 -3.12052 3.11659 -0.00143 -0.00929 3.10790 -3.12029 -0.00311 0.11476 -3.05596 -3.10363 0.00884 3.06552 -0.05211 -0.00389 -3.12152 0.00008 -0.00003 -0.00001 0.00004 -0.00007 0.00016 -0.00009 -0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00006 -0.00005 0.00001 0.00008 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00008 0.00003 0.00000 -0.00002 0.00001 0.00005 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00006 0.00000 0.00002 0.00005 -0.00007 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00012 0.00011 0.00001 -0.00003 0.00001 0.00002 0.00004 0.00003 -0.00006 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00004 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 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0.00051 0.00060 0.00050 0.00058 0.00068 -0.00037 -0.00059 -0.00062 -0.00051 -0.00073 -0.00076 -0.00044 -0.00065 -0.00069 0.00095 0.00057 0.00020 -0.00018 -0.00073 -0.00046 0.00005 0.00031 -0.00004 -0.00010 0.00028 0.00022 0.00006 -0.00010 -0.00019 -0.00036 -0.00054 -0.00048 -0.00017 -0.00010 0.00031 0.00048 -0.00003 0.00013 0.00034 0.00011 0.00014 0.00074 -0.00020 0.00005 -0.00021 -0.00008 0.00000 0.00020 0.00003 -0.00001 -0.00008 -0.00019 -0.00016 -0.00004 0.00021 -0.00004 -0.00001 -0.00006 0.00005 0.00004 -0.00004 -0.00003 -0.00004 0.00005 -0.00016 -0.00002 0.00012 0.00001 0.00003 0.00012 0.00006 -0.00001 -0.00003 0.00001 0.00007 0.00001 0.00006 0.00000 0.00000 -0.00003 0.00014 0.00002 0.00024 -0.00045 -0.00008 0.00003 0.00021 -0.00030 -0.00009 -0.00018 -0.00023 0.00010 0.00014 -0.00032 0.00018 -0.00021 -0.00001 0.00047 -0.00008 -0.00006 0.00008 -0.00029 0.00024 -0.00016 0.00015 -0.00010 -0.00010 0.00004 -0.00004 0.00010 0.00008 -0.00014 0.00026 -0.00011 0.00008 -0.00012 0.00003 -0.00046 0.00036 0.00008 0.00000 0.00000 0.00001 0.00018 0.00004 -0.00020 -0.00003 0.00000 0.00003 -0.00014 0.00019 -0.00002 -0.00015 0.00021 -0.00005 0.00001 0.00001 -0.00002 0.00008 -0.00011 -0.00011 0.00005 0.00005 0.00005 0.00007 -0.00018 0.00008 -0.00003 -0.00003 0.00010 -0.00033 -0.00092 -0.00033 -0.00091 -0.00042 -0.00100 -0.00092 -0.00139 -0.00067 -0.00114 -0.00071 -0.00118 0.00014 0.00004 0.00122 0.00134 0.00147 -0.00088 -0.00076 -0.00063 -0.00084 -0.00069 -0.00075 0.00135 0.00150 0.00144 -0.00121 0.00007 -0.00360 -0.00232 0.00071 0.00068 0.00076 0.00130 0.00126 0.00134 -0.00177 -0.00165 -0.00172 -0.00231 -0.00220 -0.00227 -0.00047 -0.00026 -0.00020 0.00010 -0.00113 -0.00143 -0.00147 -0.00110 -0.00140 -0.00144 -0.00092 -0.00122 -0.00126 0.00046 0.00011 0.00075 0.00041 0.00025 -0.00010 0.00069 0.00084 0.00097 0.00089 0.00103 0.00116 0.00113 0.00128 0.00141 0.00010 -0.00017 -0.00017 -0.00010 -0.00037 -0.00037 0.00006 -0.00021 -0.00021 0.00149 0.00126 0.00030 0.00007 -0.00149 -0.00114 -0.00027 0.00009 0.00031 0.00004 0.00050 0.00023 0.00016 0.00003 -0.00018 -0.00031 -0.00116 -0.00083 -0.00068 -0.00035 0.00061 0.00073 0.00016 0.00029 3.62399 3.06506 3.07390 3.55958 3.58900 2.30557 2.71016 2.73914 2.77216 2.82588 2.61355 2.79328 2.79765 2.56915 2.57669 2.94673 2.91714 2.08561 2.92512 2.08122 2.08694 2.92079 2.08950 2.08315 2.08165 2.08611 2.74716 2.67364 2.76977 2.69540 2.06588 2.69020 2.63019 2.07168 2.08393 2.08822 2.10441 2.08333 2.09769 2.08940 2.13583 1.85109 1.90120 1.83440 1.80283 1.93551 1.95564 1.96106 2.12497 2.19670 1.93810 1.96717 2.03649 1.82277 1.81107 1.80794 1.95473 1.96083 1.91037 1.95089 1.87936 1.79571 1.96328 1.88733 1.98708 1.93873 1.88910 1.80946 1.91719 1.93062 1.96021 1.97016 1.87627 1.81538 1.95969 1.92756 1.94997 1.92483 1.88645 2.11741 2.14791 2.01774 2.24444 1.91651 2.12198 2.11223 1.90908 2.26075 2.13742 2.09803 2.04733 2.15830 2.05474 2.06774 1.91878 2.27722 2.08689 2.13448 2.09083 2.05763 1.90535 1.86930 1.98987 1.88338 1.92048 1.89200 1.90133 1.99082 1.86678 1.90347 1.88897 1.90988 -3.00124 -0.67912 0.99721 -2.96386 -0.93971 1.38241 0.84574 -2.22007 3.14094 0.07513 -1.18511 2.03227 0.00312 -0.00440 0.27317 -1.78377 2.38153 -2.89897 1.32728 -0.79061 0.12580 -1.97231 2.24238 -2.98374 1.20134 -0.86716 3.06245 -0.06142 -0.11400 3.04531 -0.79731 -2.83218 1.35815 -3.08407 1.16426 -0.92861 0.65299 -1.47801 2.69100 2.92614 0.79514 -1.31904 -3.11789 -0.00062 0.00385 3.11880 -0.55775 -2.70333 1.49466 1.52982 -0.61577 -2.70096 -2.67281 1.46479 -0.62040 -2.79036 0.40282 1.49801 -1.59200 -0.62618 2.56700 0.64070 2.75200 -1.42432 2.77029 -1.40160 0.70527 -1.37505 0.73626 2.84312 -0.47592 -2.59372 1.59098 1.59272 -0.52508 -2.62357 -2.56573 1.59966 -0.49883 -0.02103 -3.13576 3.10410 -0.01063 3.14055 -0.03214 0.01574 3.12623 -0.00218 -3.12048 3.11710 -0.00120 -0.00913 3.10793 -3.12048 -0.00342 0.11360 -3.05679 -3.10430 0.00849 3.06612 -0.05138 -0.00372 -3.12123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000027 0.009343 0.002438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.864585e-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 1 2 2 2 2 3 4 4 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 18 18 19 19 21 22 22 22 23 23 23 17 5 6 8 19 17 9 10 11 13 15 22 23 16 20 12 17 24 14 25 26 14 27 28 29 30 16 18 20 21 31 20 21 32 33 34 35 36 37 38 1.9175 1.6219 1.6266 1.8833 1.8993 1.22 1.4343 1.4495 1.467 1.4953 1.383 1.4781 1.4805 1.3596 1.3636 1.5594 1.5436 1.1037 1.5479 1.1014 1.1043 1.5456 1.1057 1.1024 1.1016 1.1039 1.4538 1.4148 1.4656 1.4263 1.0932 1.4235 1.3918 1.0963 1.1028 1.105 1.1136 1.1024 1.11 1.1057 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 8 9 11 11 13 2 2 22 4 4 7 7 7 12 12 17 11 11 11 14 14 25 7 7 7 14 14 27 12 12 12 13 13 29 7 7 16 9 9 15 1 1 3 15 15 21 2 2 20 10 10 16 18 18 19 8 8 8 33 33 34 8 8 8 36 36 37 2 2 2 2 2 2 4 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 23 23 23 23 23 23 6 8 19 8 19 19 10 13 15 15 22 23 23 16 20 12 17 24 17 24 24 14 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 16 18 18 15 20 20 3 11 11 21 31 31 20 21 21 16 19 19 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 122.3738 106.0617 108.9227 105.1023 103.2807 110.9221 112.0546 112.3592 121.7396 125.8787 111.0505 112.7213 116.6952 104.4318 103.7587 103.6058 111.9877 112.3596 109.4565 111.7509 107.6842 102.8901 112.4833 108.1526 113.8374 111.0902 108.2289 103.68 109.8524 110.6145 112.3142 112.8756 107.4979 104.0219 112.2672 110.4476 111.7209 110.2914 108.084 121.3448 123.0455 115.6035 128.5973 109.8078 121.5801 121.0117 109.3798 129.5429 122.4668 120.2081 117.3018 123.6696 117.7173 118.4736 109.9465 130.4632 119.5732 122.2961 119.7952 117.8946 109.1635 107.1095 114.0175 107.9069 110.0326 108.4006 108.9338 114.0758 106.954 109.0626 108.2318 109.4222 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 6 6 19 19 5 5 6 6 8 8 10 9 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 2 2 2 23 23 23 2 2 2 22 22 22 4 4 4 4 7 7 7 17 17 17 24 24 24 7 7 12 12 24 24 11 11 11 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 18 18 7 7 16 16 9 9 15 15 15 15 31 31 2 2 21 21 2 2 20 2 2 2 2 2 2 2 2 2 2 2 2 4 4 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 8 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 8 8 8 8 8 8 19 19 19 19 19 19 9 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 16 16 20 20 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 22 23 22 23 22 23 20 21 20 21 20 21 16 20 12 17 24 12 17 24 14 27 28 14 27 28 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 343.6814999999998 AuxInfo=1/0/N:22,23,14,12,18,21,13,15,11,19,16,20,17,1,9,10,8,7,3,5,6,4,2/E:(1,2)(20,21)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:38ClSO1OO1O1NNN2N2CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s2;s4;s4;s7;s11;s7;s12s13;s7;s9s15;s1s3s11;s15;s2;s10s16s19;s18s19;s8;s8;s11;s12;s12;s13;s13;s14;s14;s18;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.380475 0.000000 2.599722 7.021700 0.000000 8.206369 4.662212 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7.989880 10.152029 9.052736 7.084241 7.340321 9.484810 9.495955 6.766553 5.399269 3.778099 3.110577 2.602143 1.801910 0.000000 11.467699 3.721414 10.422412 5.581085 3.942401 4.813767 8.545624 2.090221 6.612353 4.397400 9.635715 10.756413 9.173916 10.660888 7.275232 6.270628 10.307775 7.086792 4.784539 4.937299 5.967011 2.871651 1.105663 9.434197 11.750696 10.683490 8.858353 9.070312 11.243809 11.186286 8.002270 6.215969 3.829600 2.714134 3.303071 1.789022 1.808552 0.000000 0.4028683 0.1163821 0.0992666 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= 267 267 267 267 267 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 78341 LenC2= 12902 LenP2D= 39762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.45D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 265 265 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1879.93402335936 -1880.00049930855 -0.066475949186 -1880.12779978911 -0.127300480566 -1878.03560757696 2.092192212155 -1880.45026188112 -2.414654304166 -1878.91737174754 1.532890133581 -1880.40598193286 -1.488610185316 -1880.49465156301 -0.088669630156 -1880.61661629408 -0.121964731069 -1880.61497242766 0.001643866426 -1880.61753858780 -0.002566160138 -1880.61772567722 -0.000187089422 -1880.61774222382 -0.000016546604 -1880.61774481210 -0.000002588277 -1880.61784341202 -0.000098599922 -1880.61784560386 -0.000002191834 -1880.61784458813 0.000001015730 -1880.61784579270 -0.000001204569 -1880.61784582673 -0.000000034031 -1880.61784582823 -0.000000001506 -1880.61784582844 -0.000000000205 -1880.61784582847 -0.000000000028 -1880.61784582849 -0.000000000022 -1880.61784583 23 1.875734229644e+03 -9.076522618631e+03 2.994431225928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.14964834e+00 6.33903331e-01 -2.68687216e+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 17 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026071416 -0.035817847 -0.001107430 -0.028656082 0.043526752 -0.098215732 0.025817684 0.034449674 0.060062609 0.013097546 0.022919229 -0.001768308 0.066351057 0.092196968 0.148103545 -0.003155388 -0.173279691 -0.001410320 -0.015742912 0.003623758 -0.002850544 0.023729292 0.024168851 -0.043426205 -0.061826311 0.005255905 -0.006203950 0.055487179 -0.014513127 0.007090683 0.017895754 0.000958229 -0.004772769 -0.011433454 -0.003812814 -0.010934044 0.010226072 0.005517894 -0.001272916 -0.006766961 0.008549520 0.004203275 -0.008882188 0.021851160 -0.004155490 0.024469084 -0.026645202 0.005588012 -0.003456280 -0.010208477 -0.054682404 0.009571458 -0.009192530 0.002095015 -0.032643053 0.023074831 -0.009288920 -0.039559747 0.009847252 -0.003521930 -0.014652028 -0.019413635 -0.000489111 0.005033729 -0.013509770 0.001223523 0.009472575 0.002590970 0.006625718 -0.004638727 0.007557257 0.008505166 0.003170500 -0.000511099 -0.000297164 0.003190482 -0.000063444 0.002077263 -0.000879618 -0.001946076 0.005410737 -0.000071630 -0.002752361 -0.005290684 0.001174426 -0.001246677 0.000755194 0.002261430 -0.001659545 -0.000326196 -0.003671560 -0.001617599 0.000356897 0.002429301 0.007264131 -0.000413869 -0.001020585 0.001764906 0.000597493 0.001364301 0.001409170 0.003581482 -0.005254608 0.004640204 -0.000730245 -0.002696907 -0.002580042 -0.003406110 -0.004279079 0.000835573 -0.001006651 0.000616662 -0.003232298 -0.000705622 0.173279691 0.030598491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1880.70334604929 -1880.70339308535 -0.000047036063 -1880.70339202449 0.000001060861 -1880.70339336724 -0.000001342744 -1880.70339356843 -0.000000201195 -1880.70339361772 -0.000000049293 -1880.70339362928 -0.000000011554 -1880.70339362987 -0.000000000595 -1880.70339362985 0.000000000025 -1880.70339362993 -0.000000000079 -1880.70339362999 -0.000000000058 -1880.70339363 11 1.873765412090e+03 -8.953522247756e+03 2.934533038028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 -100.723533 -88.299671 -18.904938 -18.844410 -18.764384 -18.762402 -14.102665 -14.093448 -14.083767 -14.041883 -10.078874 -10.013429 -10.012710 -10.000005 -9.996859 -9.970274 -9.968493 -9.956245 -9.956120 -9.947347 -9.942356 -9.935559 -9.924749 -9.202099 -7.890334 -7.026382 -7.015932 -7.014049 -5.910187 -5.908226 -5.907885 -1.099813 -1.050329 -0.975119 -0.938292 -0.880810 -0.863801 -0.854205 -0.845937 -0.796281 -0.785365 -0.770734 -0.732777 -0.716551 -0.662945 -0.660963 -0.643287 -0.623613 -0.615320 -0.593288 -0.577420 -0.559750 -0.530818 -0.517999 -0.510625 -0.490375 -0.485193 -0.477424 -0.457944 -0.456196 -0.449794 -0.437962 -0.436632 -0.427027 -0.421168 -0.417252 -0.411757 -0.405756 -0.397549 -0.388394 -0.375793 -0.373020 -0.370071 -0.367376 -0.362622 -0.359592 -0.358231 -0.346860 -0.342781 -0.330445 -0.327165 -0.302535 -0.300732 -0.294130 -0.292462 -0.286839 -0.280959 -0.257333 -0.243078 -0.240122 -0.236422 -0.216765 -0.205474 -0.144805 -0.122820 -0.090688 -0.075276 -0.061782 -0.057972 -0.026751 -0.018880 -0.007621 0.011266 0.020428 0.040996 0.053063 0.062083 0.064522 0.075133 0.076280 0.083871 0.089987 0.095410 0.104101 0.106932 0.108830 0.122501 0.132764 0.137557 0.145598 0.156411 0.159193 0.163569 0.168743 0.169601 0.172891 0.178602 0.185621 0.191325 0.197095 0.200085 0.208203 0.210399 0.229129 0.234683 0.237367 0.243878 0.247012 0.256325 0.259916 0.268392 0.282037 0.288545 0.292777 0.302653 0.305534 0.308304 0.319161 0.326291 0.328087 0.340783 0.342704 0.352743 0.355757 0.359206 0.366685 0.373476 0.385355 0.389976 0.396329 0.409365 0.410719 0.412980 0.417748 0.428006 0.435217 0.443359 0.461768 0.471917 0.476880 0.484922 0.498452 0.505412 0.519857 0.527946 0.532096 0.542410 0.554137 0.579056 0.584619 0.587302 0.600233 0.614791 0.621907 0.626633 0.633304 0.645523 0.661032 0.665317 0.677551 0.683660 0.690479 0.707296 0.712570 0.728697 0.752406 0.763387 0.772051 0.775008 0.786947 0.803259 0.812785 0.822092 0.845077 0.848758 0.871997 0.879024 0.891041 0.914635 0.929673 0.933208 0.947835 0.958392 0.968960 0.980819 0.985145 0.993176 1.018340 1.036745 1.054837 1.072009 1.072363 1.077775 1.099343 1.101819 1.114447 1.121905 1.125062 1.157981 1.167503 1.173492 1.226040 1.231411 1.245452 1.280229 1.347245 1.356390 1.383919 1.400993 1.461020 1.473060 1.547183 1.591433 1.647968 1.675606 5.076315 5.112382 5.150580 5.861539 5.879370 5.892764 7.387617 8.702574 22.243776 22.361598 22.485585 22.502567 22.542286 22.550066 22.558020 22.575253 22.590086 22.622627 22.633968 22.664131 22.748356 31.438802 31.447266 31.486041 31.517369 41.409321 41.439260 41.457646 41.461532 191.630281 217.587524 137.016945 121.098322 29.115759 29.115591 29.118752 29.118574 22.046119 22.046163 22.045574 22.048664 15.955860 15.957645 15.955709 15.950122 15.950275 15.958005 15.952898 15.956879 15.954358 15.954234 15.956952 15.957361 15.957223 21.398535 18.407879 20.481405 20.495818 20.497840 17.469582 17.477239 17.476723 2.360183 2.722786 2.560176 1.810663 2.842514 2.206489 1.916061 1.928469 2.063144 2.250401 1.892822 1.787874 1.813657 1.992900 1.491812 2.140804 1.819155 1.669703 1.626377 1.546440 1.821375 1.604067 1.534737 1.794078 1.523370 1.808950 1.504950 1.443607 1.535524 1.828755 1.552101 1.660366 1.560559 1.320406 1.908423 1.221307 1.421833 1.757975 2.120617 1.395030 2.163331 1.589870 1.243326 1.420157 1.444391 1.388647 1.291007 1.222573 1.353619 2.170688 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 0.74387 1.22397 0.97491 1.01091 1.09004 0.91977 1.79691 1.78723 1.80250 0.22843 0.22907 0.22736 0.84072 0.71800 0.91938 0.90062 0.68996 0.96634 0.74105 1.22735 0.97818 1.00496 1.13772 0.60053 1.79606 1.79686 1.79731 0.20981 0.20801 0.20949 0.68341 0.70943 0.69823 0.48018 0.28810 0.44761 1.13261 0.85900 0.99258 0.84091 1.04225 1.17871 1.13498 0.33911 0.34207 0.19757 1.13295 0.85852 1.01012 0.93113 0.89159 1.14486 1.21542 0.16535 0.34568 0.43056 1.13288 0.85887 0.98178 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0.16988 0.10646 0.07546 1.17427 0.81410 0.74191 0.55591 0.91694 0.90336 0.82637 0.10406 0.06465 0.26926 1.17432 0.81390 0.72673 0.64776 0.82280 0.89403 0.88253 0.00551 0.08865 0.23627 1.17434 0.81369 0.77055 0.40396 0.87536 0.91320 0.81917 -0.05609 -0.12212 0.20699 1.17442 0.81394 0.75661 0.58198 0.90427 0.97192 0.72206 -0.07623 0.16784 0.20920 1.17426 0.81439 0.73453 0.69530 0.93286 0.93388 0.81899 0.20112 0.19014 0.11267 1.17426 0.81439 0.73522 0.70195 0.93019 0.77940 0.97720 0.19105 0.07039 0.23028 0.50908 0.17365 0.51026 0.22734 0.51171 0.23738 0.51206 0.23776 0.51175 0.21961 0.51187 0.23686 0.51275 0.23619 0.51452 0.22875 0.50242 0.19704 0.50651 0.22011 0.50652 0.24415 0.50852 0.28232 0.50336 0.21112 0.50910 0.26739 0.50666 0.25092 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 Cl S O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.069986 0.985719 -0.059784 -0.126179 -0.515818 -0.541816 -0.190256 -0.240490 -0.048196 -0.044245 -0.167644 -0.464538 -0.341928 -0.486150 0.454362 -0.094165 -0.040338 -0.370821 -0.292511 0.200960 -0.226019 -0.608146 -0.604347 0.317274 0.262398 0.250907 0.250182 0.268640 0.251269 0.251062 0.256733 0.300543 0.273384 0.249336 0.209158 0.285519 0.223509 0.242422 0.00000 -2.89953608e+00 7.50947402e-01 -2.90696908e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3699 1.9087 -7.3888 10.6091 -148.7294 -164.2091 -152.5443 -2.5435 -8.1850 6.6699 6.4316 -9.0482 2.6166 -2.5435 -8.1850 6.6699 -89.8402 119.5265 -4.5679 -24.5148 138.9491 -127.8799 18.4328 42.0171 -2.0750 6.3684 -10052.7538 -2677.3493 -910.0607 -124.7897 45.4698 -109.3848 229.8274 208.7629 202.4832 -2309.7422 -1866.0885 -562.6839 144.7191 69.6171 -76.5078 0 -1880.7033936 6.714E-9 4.314E-5 4.7817128,-6.7270826,1.9453698,-1.8910055,-6.0853225,4.9589019 C01 [X(C13H15Cl1N4O4S1)] -2.8995361 0.7509474 -2.9069691 @ -0.000020245 -0.000082545 -0.000013935 -0.000064060 -0.000006460 0.000061547 0.000051226 0.000090773 0.000126562 -0.000065490 -0.000044089 0.000028552 -0.000001285 -0.000013691 -0.000022571 0.000006699 0.000013369 0.000009707 0.000004868 -0.000019614 -0.000133987 -0.000011071 0.000029136 -0.000013166 0.000079704 -0.000027534 -0.000022935 -0.000081561 -0.000006976 0.000000385 0.000025470 0.000025197 -0.000065592 -0.000037975 0.000022058 0.000058823 0.000008771 0.000068286 0.000109677 -0.000015210 0.000024750 -0.000094124 0.000009162 0.000021631 0.000122705 -0.000059907 0.000034979 -0.000043512 -0.000090262 -0.000054378 -0.000063509 0.000057606 -0.000010186 0.000018435 0.000144830 -0.000049392 0.000031677 0.000039598 0.000053561 -0.000029895 -0.000091315 -0.000007799 -0.000027433 0.000003312 -0.000027128 -0.000034599 0.000028565 0.000003029 -0.000019834 0.000031522 -0.000009528 0.000003191 0.000018455 0.000001251 -0.000006998 0.000028639 0.000004165 -0.000013556 -0.000012007 -0.000011926 -0.000027830 0.000009226 -0.000008584 -0.000022221 0.000009839 0.000000812 0.000012973 0.000008752 -0.000016529 0.000016204 -0.000001575 -0.000009569 -0.000005783 0.000005777 -0.000000286 0.000011479 -0.000003281 0.000010579 0.000003776 0.000013539 -0.000003868 0.000015911 -0.000006225 0.000015840 0.000009997 -0.000012193 0.000007230 0.000001895 -0.000016368 -0.000009069 -0.000000079 0.000004470 -0.000007496 0.000018065 343.6814999999998 AuxInfo=1/0/N:22,23,14,12,18,21,13,15,11,19,16,20,17,1,9,10,8,7,3,5,6,4,2/E:(1,2)(20,21)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:38ClSO1OO1O1NNN2N2CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s2;s4;s4;s7;s11;s7;s12s13;s7;s9s15;s1s3s11;s15;s2;s10s16s19;s18s19;s8;s8;s11;s12;s12;s13;s13;s14;s14;s18;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000192501 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H15ClN4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.6814999999998 0 1 AuxInfo=1/0/N:22,23,14,12,18,21,13,15,11,19,16,20,17,1,9,10,8,7,3,5,6,4,2/E:(1,2)(20,21)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:38ClSO1OO1O1NNN2N2CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s2;s4;s4;s7;s11;s7;s12s13;s7;s9s15;s1s3s11;s15;s2;s10s16s19;s18s19;s8;s8;s11;s12;s12;s13;s13;s14;s14;s18;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7312.inp" -scrdir="/scratch/" chk=000192501-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 000192501 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 35 32 16 16 16 16 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000298 0.000069 0.093792 0.027873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.308998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2264.5203234193 276 636 276 93 93 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 38 38 38 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 0 343.6814999999998 AuxInfo=1/0/N:22,23,14,12,18,21,13,15,11,19,16,20,17,1,9,10,8,7,3,5,6,4,2/E:(1,2)(20,21)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:38ClSO1OO1O1NNN2N2CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s2;s4;s4;s7;s11;s7;s12s13;s7;s9s15;s1s3s11;s15;s2;s10s16s19;s18s19;s8;s8;s11;s12;s12;s13;s13;s14;s14;s18;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.359053 0.000000 2.752477 7.326668 0.000000 8.321228 4.809000 6.504228 0.000000 9.224552 1.621902 7.777115 4.814010 0.000000 8.037243 1.626569 7.442618 6.213644 2.846299 0.000000 4.146322 6.205278 2.935138 4.387162 6.894073 6.696383 0.000000 9.657222 1.883254 8.804826 5.194752 2.804884 2.790805 7.196628 0.000000 7.065938 5.243447 5.296027 1.434263 5.495581 6.403809 3.023879 5.872380 0.000000 8.350453 3.408225 6.695196 1.449533 3.448842 4.887580 4.788444 3.820084 2.391559 0.000000 2.832658 7.068221 2.503798 5.838013 7.893884 7.260185 1.466966 8.119546 4.487653 6.135456 0.000000 3.511301 8.460137 3.342273 6.523118 9.235815 8.753980 2.379045 9.393902 5.099064 7.098663 1.559365 0.000000 5.129513 7.201872 3.613134 4.298701 7.695604 7.908733 1.495285 8.084934 2.872761 5.118906 2.461048 2.438079 0.000000 4.626489 8.528591 3.477370 5.833519 9.067660 9.071054 2.391209 9.482634 4.413796 6.650151 2.429938 1.547914 1.545591 0.000000 4.745134 4.822905 3.492944 3.641641 5.556419 5.371747 1.383019 5.852975 2.535444 3.687664 2.489842 3.701492 2.563712 3.737883 0.000000 6.177495 4.286923 4.619456 2.208563 4.787357 5.248804 2.473494 5.140176 1.359639 2.317564 3.828923 4.809607 3.018806 4.486991 1.453821 0.000000 1.917549 7.326698 1.220033 6.597722 8.013214 7.353652 2.496034 8.651962 5.314257 6.771521 1.543571 2.533324 3.410911 3.173440 3.210779 4.552055 0.000000 4.409824 4.189095 3.677548 4.570330 5.159624 4.350344 2.459383 5.369652 3.735627 4.178994 2.927854 4.410059 3.862871 4.806290 1.414839 2.427577 3.302291 0.000000 6.822143 1.899324 5.702251 3.623889 2.869838 2.769937 4.312554 3.115878 3.639677 2.530870 5.237876 6.586222 5.325881 6.639246 2.929548 2.496781 5.626470 2.468384 0.000000 7.089937 2.937989 5.620719 2.213772 3.417916 4.127676 3.814698 3.771444 2.312411 1.363610 5.036898 6.169663 4.483604 5.939932 2.548216 1.465635 5.611502 2.832934 1.423528 0.000000 5.587540 2.829057 4.841351 4.559923 3.949014 2.943263 3.767592 4.112200 4.154006 3.733991 4.353827 5.825572 5.053007 6.145573 2.490550 2.810907 4.619691 1.426342 1.391803 2.419236 0.000000 9.304151 2.780525 8.830380 5.623351 4.097098 3.173850 7.013620 1.478144 6.071200 4.417779 7.788620 9.014539 7.981244 9.294257 5.756681 5.264156 8.474982 5.193219 3.424019 4.132648 4.073815 0.000000 10.473547 2.809332 9.341649 4.646699 3.067816 4.103628 7.526172 1.480494 5.626332 3.375881 8.635016 9.779202 8.171811 9.658734 6.238428 5.225427 9.263288 6.074073 3.731952 3.858373 4.973098 2.518534 0.000000 2.760764 6.898841 3.271684 6.224163 7.919731 6.920035 2.145211 7.837689 4.965186 6.347371 1.103677 2.219293 3.320775 3.382193 2.751399 4.137753 2.153072 2.776123 5.149994 5.165892 4.122889 7.335713 8.485626 0.000000 3.123034 9.291640 3.441033 7.564020 10.069518 9.462140 3.332114 10.307952 6.136831 8.109501 2.226692 1.101363 3.418044 2.233162 4.612630 5.801660 2.637577 5.149795 7.449438 7.131865 6.574811 9.914434 10.764634 2.752833 0.000000 4.171143 8.669022 4.357788 6.659965 9.560877 8.975192 2.822527 9.401807 5.279294 7.253246 2.173519 1.104335 2.845001 2.201320 4.028260 5.045594 3.438750 4.728587 6.807630 6.372482 6.088683 8.878406 9.767403 2.397331 1.787035 0.000000 5.944991 7.315442 4.672914 4.008507 7.864173 8.128667 2.140442 7.950516 2.664900 4.960372 3.150003 2.974426 1.105733 2.215687 2.946521 3.087370 4.346824 4.284313 5.471818 4.500345 5.357807 7.761384 7.921101 3.776840 4.024870 2.977815 0.000000 5.713818 7.092815 3.702927 3.880294 7.354624 7.929608 2.147508 8.069121 2.555637 4.795144 3.257219 3.371093 1.102368 2.220071 2.843258 2.937233 3.854397 4.176207 5.295917 4.324724 5.209737 8.164941 8.041830 4.184440 4.233079 3.910011 1.780689 0.000000 5.535542 9.374593 4.540451 6.270629 9.898801 9.995612 3.319343 10.204020 4.902149 7.241817 3.400991 2.213996 2.205117 1.101581 4.627086 5.206268 4.228384 5.768551 7.484768 6.671416 7.080281 9.978098 10.278549 4.234219 2.742363 2.474844 2.431722 2.795038 0.000000 4.530226 8.832471 2.999506 6.256064 9.239643 9.344547 2.907206 9.954130 4.875347 7.045081 2.851221 2.192836 2.188794 1.103898 4.163715 4.920073 3.034731 5.148863 6.986039 6.327658 6.467729 9.885415 10.145437 3.913183 2.480804 3.098575 3.077766 2.410733 1.785220 0.000000 3.474666 4.980440 3.331467 5.620633 6.013004 4.828583 2.727687 6.187247 4.680866 5.272138 2.603677 4.147174 4.218971 4.839285 2.180203 3.436965 2.746820 1.093202 3.427739 3.924033 2.158693 5.887934 7.021328 2.235453 4.701097 4.506957 4.750697 4.669261 5.842219 5.127374 0.000000 5.714264 2.878451 5.325113 5.595914 4.126040 2.369930 4.645571 4.197807 5.248994 4.648808 4.984843 6.508941 6.013665 6.988380 3.472200 3.906984 5.072522 2.188675 2.136976 3.406289 1.096290 4.089663 5.306950 4.604902 7.151304 6.772637 6.360964 6.209594 7.957142 7.269176 2.472601 0.000000 8.811823 2.819775 8.574993 6.251273 4.323021 2.615272 7.006144 2.114528 6.513164 5.034746 7.602592 8.912028 8.129651 9.342402 5.759587 5.525190 8.175650 4.949821 3.475708 4.478464 3.781655 1.102783 3.444145 7.054135 9.732027 8.809530 8.018503 8.375839 10.097197 9.896319 5.478758 3.523989 0.000000 10.304160 3.726959 9.910414 6.405130 4.884045 4.047118 8.004553 2.089757 6.951002 5.243452 8.773816 9.946982 8.922007 10.238941 6.784061 6.247020 9.519874 6.258082 4.511717 5.124830 5.169659 1.105031 2.801717 8.279907 10.857526 9.736059 8.619848 9.125860 10.871203 10.876664 6.925981 5.142438 1.785105 0.000000 8.807172 3.188605 8.332541 4.962610 4.505286 3.774584 6.253472 2.182858 5.305568 3.943626 7.066740 8.190114 7.143184 8.453027 5.080265 4.574877 7.906969 4.698766 3.195749 3.634261 3.812484 1.113574 2.813740 6.625374 9.128671 7.980915 6.832110 7.394778 9.072813 9.117339 5.436821 4.063054 1.815906 1.799444 0.000000 10.661287 2.795294 9.294216 4.558498 2.440030 4.228995 7.696799 2.113396 5.643796 3.261889 8.862711 10.026582 8.283198 9.786210 6.399545 5.306740 9.360152 6.284191 3.845227 3.893086 5.170869 3.432865 1.102447 8.826454 10.997339 10.123531 8.121349 8.011320 10.433306 10.169104 7.263227 5.529555 4.214952 3.811989 3.760087 0.000000 10.159750 3.285127 8.991427 3.847327 3.641263 4.667031 6.923733 2.182847 4.848966 2.761554 8.099302 9.125922 7.441185 8.944243 5.723126 4.615328 8.865722 5.771304 3.623140 3.400892 4.873649 2.765390 1.110019 7.989881 10.152030 9.052736 7.084241 7.340321 9.484811 9.495955 6.766553 5.399269 3.778098 3.110577 2.602142 1.801910 0.000000 11.467699 3.721414 10.422412 5.581085 3.942400 4.813767 8.545623 2.090220 6.612353 4.397400 9.635714 10.756413 9.173916 10.660888 7.275231 6.270628 10.307774 7.086792 4.784538 4.937298 5.967010 2.871652 1.105663 9.434197 11.750696 10.683489 8.858352 9.070312 11.243809 11.186285 8.002270 6.215969 3.829600 2.714134 3.303070 1.789021 1.808551 0.000000 C13H15ClN4O4S 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 0 343.6814999999998 AuxInfo=1/0/N:22,23,14,12,18,21,13,15,11,19,16,20,17,1,9,10,8,7,3,5,6,4,2/E:(1,2)(20,21)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:38ClSO1OO1O1NNN2N2CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2;s2;;s2;s4;s4;s7;s11;s7;s12s13;s7;s9s15;s1s3s11;s15;s2;s10s16s19;s18s19;s8;s8;s11;s12;s12;s13;s13;s14;s14;s18;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4028683 0.1163821 0.0992666 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= 15576 NPrTT= 78341 LenC2= 12902 LenP2D= 39762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.45D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 265 265 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1879.97905531853 -1879.65081168837 0.328243630159 -1874.61630397531 5.034507713055 -1879.69997114692 -5.083667171613 -1880.62870934292 -0.928738195998 -1880.54444921618 0.084260126740 -1880.67449081056 -0.130041594379 -1880.69950680862 -0.025015998057 -1880.70289340778 -0.003386599159 -1880.70324426859 -0.000350860812 -1880.70339256039 -0.000148291795 -1880.70341281315 -0.000020252767 -1880.70341400976 -0.000001196602 -1880.70341810798 -0.000004098227 -1880.70339634989 0.000021758087 -1880.70342264398 -0.000026294088 -1880.70342234428 0.000000299700 -1880.70342297364 -0.000000629359 -1880.70342311295 -0.000000139309 -1880.70342312737 -0.000000014423 -1880.70342312827 -0.000000000896 -1880.70342312851 -0.000000000245 -1880.70342312849 0.000000000023 -1880.70342312850 -0.000000000010 -1880.70342313 24 1.873765023437e+03 -8.953521327027e+03 2.934532557043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250918 IEndB= 250918 NGot= 402653184 MDV= 402495359 LenX= 402495359 LenY= 402418742 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 1.32D+03 2.18D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.21D+03 8.22D+00. 114 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 3.85D+00 1.82D-01. 114 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 2.54D-03 4.85D-03. 98 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 6.35D-07 5.99D-05. 18 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 6.90D-11 6.28D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.31D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 575 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.339 -3.511 226.696 8.238 -9.373 151.647 674.139 -27.248 546.825 54.669 -56.953 331.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5618.800S 2017-10-19T00:52:42.000+02:00 -100.72354 -88.29968 -18.90494 -18.84439 -18.76440 -18.76242 -14.10267 -14.09345 -14.08376 -14.04188 -10.07886 -10.01342 -10.01272 -10.00001 -9.99686 -9.97028 -9.96851 -9.95624 -9.95614 -9.94736 -9.94236 -9.93556 -9.92475 -9.20211 -7.89034 -7.02639 -7.01594 -7.01406 -5.91020 -5.90823 -5.90789 -1.09982 -1.05033 -0.97512 -0.93830 -0.88082 -0.86380 -0.85421 -0.84593 -0.79628 -0.78537 -0.77074 -0.73278 -0.71655 -0.66295 -0.66096 -0.64329 -0.62361 -0.61532 -0.59329 -0.57742 -0.55975 -0.53082 -0.51800 -0.51063 -0.49038 -0.48519 -0.47742 -0.45794 -0.45619 -0.44980 -0.43796 -0.43663 -0.42703 -0.42117 -0.41725 -0.41176 -0.40576 -0.39755 -0.38840 -0.37580 -0.37302 -0.37007 -0.36738 -0.36262 -0.35959 -0.35823 -0.34686 -0.34278 -0.33045 -0.32717 -0.30253 -0.30073 -0.29413 -0.29246 -0.28683 -0.28096 -0.25734 -0.24308 -0.24013 -0.23644 -0.21676 -0.20547 -0.14481 -0.12282 -0.09069 -0.07527 -0.06178 -0.05798 -0.02675 -0.01889 -0.00762 0.01124 0.02041 0.04104 0.05306 0.06208 0.06453 0.07514 0.07629 0.08388 0.08999 0.09541 0.10411 0.10693 0.10883 0.12250 0.13281 0.13764 0.14560 0.15640 0.15918 0.16357 0.16874 0.16961 0.17289 0.17860 0.18560 0.19133 0.19709 0.20009 0.20819 0.21038 0.22913 0.23469 0.23737 0.24388 0.24699 0.25631 0.25993 0.26844 0.28205 0.28857 0.29277 0.30268 0.30557 0.30829 0.31917 0.32629 0.32808 0.34078 0.34268 0.35274 0.35582 0.35922 0.36665 0.37348 0.38534 0.39000 0.39633 0.40934 0.41074 0.41298 0.41776 0.42798 0.43522 0.44334 0.46177 0.47194 0.47685 0.48495 0.49845 0.50542 0.51983 0.52797 0.53211 0.54242 0.55412 0.57907 0.58463 0.58731 0.60023 0.61481 0.62192 0.62664 0.63330 0.64552 0.66104 0.66532 0.67756 0.68367 0.69050 0.70730 0.71260 0.72872 0.75238 0.76338 0.77205 0.77500 0.78694 0.80325 0.81277 0.82208 0.84507 0.84874 0.87200 0.87901 0.89105 0.91461 0.92967 0.93321 0.94782 0.95836 0.96894 0.98080 0.98515 0.99317 1.01832 1.03672 1.05483 1.07203 1.07234 1.07778 1.09935 1.10183 1.11445 1.12191 1.12505 1.15795 1.16751 1.17346 1.22605 1.23141 1.24546 1.28025 1.34724 1.35640 1.38391 1.40100 1.46099 1.47305 1.54719 1.59143 1.64804 1.67561 5.07630 5.11236 5.15057 5.86159 5.87943 5.89274 7.38759 8.70256 22.24377 22.36161 22.48558 22.50257 22.54229 22.55006 22.55802 22.57525 22.59008 22.62263 22.63396 22.66412 22.74834 31.43880 31.44727 31.48604 31.51737 41.40932 41.43925 41.45765 41.46152 191.63027 217.58751 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 Cl S O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.069969 0.985459 -0.059872 -0.126174 -0.515746 -0.541750 -0.190822 -0.240374 -0.048185 -0.044263 -0.167140 -0.464770 -0.341597 -0.486162 0.454678 -0.094381 -0.040255 -0.370764 -0.292749 0.200848 -0.225681 -0.608181 -0.604420 0.317217 0.262393 0.250903 0.250155 0.268602 0.251267 0.251037 0.256734 0.300566 0.273414 0.249336 0.209157 0.285547 0.223519 0.242425 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 Cl S O O O O N N N N C C C C C C C C C C C C C -0.069969 0.985459 -0.059872 -0.126174 -0.515746 -0.541750 -0.190822 -0.240374 -0.048185 -0.044263 0.150077 0.048527 0.177160 0.016142 0.454678 -0.094381 -0.040255 -0.114030 -0.292749 0.200848 0.074885 0.123726 0.147070 0.00000 2.71102026e+00 1.48262417e+00 2.80582827e+00 3.43338989e+02 -3.51083615e+00 2.26695555e+02 8.23848975e+00 -9.37279168e+00 1.51647053e+02 -6.4267 -3.5521 -0.0014 -0.0012 -0.0004 8.1239 17.9141 26.9944 31.2813 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7506 26.8961 31.2795 37.9590 49.8685 76.2625 85.0970 105.5814 124.8232 128.1725 167.1512 172.6772 190.4837 200.4649 204.2471 205.8393 213.4473 226.8569 231.5891 245.6299 258.5090 291.3166 308.6497 347.9226 360.8578 372.4536 386.9056 387.3221 401.9050 444.3832 474.4058 518.3879 545.2188 555.5926 572.0780 572.9946 619.1515 632.5489 643.3162 683.8255 725.3586 780.4788 800.2528 809.3388 823.7808 832.7077 845.9129 857.3474 865.0664 873.1583 898.4892 924.5089 932.7186 947.5606 956.3754 970.8140 981.2934 1019.3656 1057.4092 1080.5322 1093.0403 1095.1243 1107.4418 1149.9250 1154.2828 1175.7096 1179.3034 1182.5775 1209.0887 1236.1945 1253.7443 1269.2390 1291.7833 1304.9091 1310.9143 1320.2950 1327.6861 1355.2576 1398.3863 1409.5852 1421.1318 1449.0448 1453.8059 1459.6734 1468.9625 1470.5208 1473.2303 1476.2791 1484.7985 1489.6490 1554.1913 1588.1234 1752.3820 2918.7602 2947.3919 3004.9044 3026.1524 3029.4165 3041.0211 3043.5312 3046.4048 3076.9570 3097.1211 3097.8113 3100.5437 3109.2301 3142.2177 3166.5702 4.5603 9.2695 6.7246 6.7286 5.0538 4.6363 5.2904 3.8035 5.0841 4.6238 4.2617 3.8067 4.6959 6.1782 3.1450 1.3081 3.3790 1.7038 4.1503 4.8171 3.0138 4.3380 5.5732 6.0407 6.6997 6.3814 14.5683 3.7452 5.1529 11.5741 6.0769 7.2772 7.8702 3.1387 7.2828 6.3705 4.4636 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