Gaussian 09 GINC-KIMIK2065 CBGUSER 000137369 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 377.7391999999998 0 1 AuxInfo=1/0/N:20,24,22,14,15,21,13,16,23,17,12,19,18,1,9,10,11,5,8,4,6,7,3,2/E:(21,22)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,12.3,13.3,18.1,19.1,21.1,22.1/rA:38ClSSOO1O1O1O1NNNCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;;s2;s2;;;s2;s9;s10;s9s12;s9;s10s14;s5s12;s11;s3s8s11;s3s17;s16;s17;s19;s1s21;s22s23;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;s21;s4;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20652.inp" -scrdir="/scratch/" chk=000137369.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137369 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 32 16 16 16 16 16 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 19 20 20 20 21 21 22 22 23 24 23 4 6 7 10 18 19 36 16 18 11 13 14 12 15 17 18 13 16 25 26 27 15 28 29 30 31 20 19 21 22 32 33 34 23 35 24 37 24 38 1.7226 1.6282 1.4477 1.4474 1.7103 1.7829 1.775 0.9856 1.2301 1.222 1.3825 1.4692 1.4656 1.4872 1.489 1.4057 1.3864 1.532 1.494 1.0967 1.0982 1.0963 1.5262 1.0956 1.0974 1.0935 1.096 1.5048 1.3961 1.3892 1.3858 1.0914 1.093 1.0938 1.3974 1.0858 1.396 1.0851 1.4026 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 18 2 11 11 13 2 2 12 9 9 17 10 10 10 13 13 16 9 9 9 12 12 26 9 9 9 15 15 28 10 10 10 14 14 30 5 5 12 11 11 19 3 3 8 3 3 17 16 16 16 32 32 33 17 17 23 19 19 24 1 1 21 22 22 23 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 7 10 7 10 10 19 36 13 14 14 12 15 15 17 18 18 13 16 25 16 25 25 12 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 12 20 20 19 21 21 8 11 11 17 22 22 32 33 34 33 34 34 23 35 35 24 37 37 21 24 24 23 38 38 107.9222 108.0407 103.1063 120.8627 107.7262 107.7837 91.7958 115.5981 110.1453 110.2026 110.8118 117.2235 116.104 113.8323 121.7046 121.7034 116.592 110.5257 110.0538 108.5097 111.9843 106.6903 108.9509 112.2607 109.257 112.1288 108.8931 107.2252 106.8847 110.5604 113.0726 109.8812 107.7521 108.2713 107.1292 109.7849 111.4963 109.2454 111.1307 107.9066 107.1608 121.6412 121.6346 116.7241 112.2239 127.0933 120.6828 122.4627 108.5658 128.9716 110.8224 127.8526 121.3249 110.2249 109.6254 109.4747 110.2653 108.6968 108.5213 118.4265 121.0787 120.4948 118.3231 121.4471 120.2298 119.7168 119.6138 120.6694 120.5732 118.965 120.4618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 4 4 6 6 7 7 19 19 18 18 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 2 2 2 15 15 15 2 2 2 12 12 12 9 9 18 18 9 9 17 17 10 10 10 16 16 16 25 25 25 10 10 13 13 25 25 9 9 9 28 28 28 29 29 29 5 5 5 12 12 12 11 11 21 21 11 11 19 19 3 3 17 17 17 17 35 35 19 19 37 37 1 1 21 21 2 2 2 2 2 2 2 2 2 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 10 10 10 10 10 10 18 18 19 19 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 36 36 36 12 15 12 15 12 15 8 11 17 22 17 18 17 18 12 26 27 12 26 27 15 28 29 15 28 29 13 16 25 13 16 25 14 30 31 14 30 31 19 21 19 21 3 8 3 8 9 26 27 9 26 27 9 26 27 5 20 5 20 5 20 10 30 31 10 30 31 10 30 31 32 33 34 32 33 34 3 22 3 22 23 35 23 35 24 37 24 37 1 24 1 24 23 38 23 38 22 38 22 38 179.4662 -48.2843 65.6469 79.2976 -59.9977 -34.664 -173.9593 -166.5848 54.1199 179.9505 -0.0061 0.0027 179.9842 -117.4385 62.5706 119.9966 -59.9943 -179.4357 59.6592 -58.6472 -57.2301 -178.1352 63.5584 -177.9249 61.1623 -58.4721 59.9029 -61.0098 179.3558 169.2181 -66.5741 52.5554 -50.5908 73.6169 -167.2536 -165.6998 70.6979 -47.5561 53.6445 -69.9578 171.7882 -179.9981 0.0126 -0.0068 -179.996 179.9999 0.047 0.0085 -179.9444 51.6289 172.7433 -71.9472 -71.4644 49.6499 164.9594 169.4136 -69.472 45.8375 -61.9387 117.9638 61.421 -118.6765 179.2017 -0.8958 -57.3775 66.4386 -176.3479 66.6483 -169.5355 -52.3221 -177.7971 -53.981 63.2325 115.5355 -122.9129 -3.9785 -64.367 57.1846 176.119 0.0016 -179.9814 179.9916 0.0087 179.9874 -0.0048 -0.0011 -179.9932 -179.989 0.0137 -0.0092 179.9935 -179.9947 -0.0056 -0.0025 179.9866 0.0025 179.9998 179.9998 -0.0029 179.994 -0.0033 0.0049 -179.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 228 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= 17020 NPrTT= 84798 LenC2= 14089 LenP2D= 43256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00224 0.00422 0.00759 0.00980 0.01158 0.01195 0.01305 0.01347 0.01503 0.01721 0.01761 0.01870 0.01930 0.02055 0.02084 0.02109 0.02113 0.02199 0.02215 0.02325 0.02833 0.03434 0.04164 0.04541 0.05162 0.05434 0.05583 0.05778 0.06290 0.06350 0.06736 0.06909 0.07378 0.07962 0.08104 0.08386 0.08627 0.08873 0.09479 0.10387 0.11422 0.12677 0.13770 0.14958 0.15643 0.15865 0.15958 0.15999 0.16021 0.16073 0.16126 0.17227 0.17520 0.18382 0.19504 0.19758 0.21744 0.22008 0.22409 0.22541 0.24174 0.24797 0.24981 0.25017 0.25082 0.25177 0.25631 0.26325 0.27503 0.28013 0.28155 0.30021 0.30672 0.32314 0.32595 0.32940 0.33627 0.33915 0.33974 0.34077 0.34128 0.34167 0.34244 0.34411 0.34454 0.34631 0.34820 0.35099 0.35299 0.35373 0.35620 0.37361 0.37783 0.40340 0.42777 0.43417 0.44830 0.45291 0.45928 0.47011 0.47711 0.50316 0.52931 0.57416 0.90394 0.92053 0.94436 RFO step: Lambda=-7.06452586D-08. 1 2 3 0.00131894 0.00000316 0.00000000 0.00000299 0.00000048 0.00000048 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 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 3.44233 3.57341 3.04389 3.04308 3.42513 3.56189 3.44350 1.89194 2.37757 2.35641 2.66397 2.79486 2.80565 2.81156 2.80762 2.67947 2.66719 2.94240 2.95505 2.08655 2.08589 2.09922 2.92017 2.09767 2.08446 2.08805 2.08470 2.86371 2.67930 2.66311 2.65649 2.09287 2.09168 2.07903 2.65915 2.06851 2.67422 2.06729 2.66891 2.06553 1.88426 1.87864 1.76192 2.13273 1.87295 1.89794 1.56958 1.87510 2.00218 2.01395 1.99242 2.01005 2.01883 2.05170 2.10722 2.12646 2.04950 1.84517 1.98423 1.86909 1.97220 1.88638 1.90164 1.91197 1.89866 1.95375 1.91128 1.88418 1.90372 1.88129 1.95334 1.89535 1.91937 1.90433 1.90936 1.85382 1.94733 1.89165 1.92480 1.91715 1.92743 2.11827 2.14444 2.02040 1.97030 2.18603 2.12686 2.19623 1.88154 2.20541 1.95382 2.22710 2.10226 1.90467 1.93638 1.92757 1.86275 1.90995 1.92123 2.03224 2.10137 2.14953 2.07405 2.11356 2.09557 2.06837 2.06644 2.14837 2.08257 2.10186 2.09876 -1.64876 0.68465 2.67239 1.33093 -1.15542 -0.63973 -3.12608 -2.97913 0.81771 -3.13656 0.00537 -0.00151 3.13871 -1.95091 1.19426 1.96176 -1.17626 2.85248 0.76376 -1.34125 -1.05062 -3.13934 1.03883 -2.83652 1.33397 -0.77562 1.07186 -1.04083 3.13276 2.79236 -1.31750 0.78385 -1.01730 1.15602 -3.02582 -2.75444 1.43063 -0.69526 1.05852 -1.03959 3.11771 -3.13046 0.01412 0.00771 -3.13090 3.12968 -0.01157 -0.00845 3.13348 0.92924 3.01020 -1.20237 -1.25158 0.82939 2.90000 2.92585 -1.27637 0.79425 -1.12873 2.00000 0.97451 -2.17995 3.07155 -0.08291 -0.98544 1.12723 -3.02764 1.14835 -3.02218 -0.89386 -3.04055 -0.92789 1.20043 2.01609 -2.21946 -0.08418 -1.11242 0.93521 3.07049 -0.00285 3.14000 3.13587 -0.00446 -3.13924 0.01220 0.00559 -3.12616 -3.13976 0.00148 0.00035 -3.14159 3.13986 -0.00293 -0.01187 3.12853 0.00225 -3.14095 -3.13900 0.00099 3.13946 -0.00053 -0.00094 -3.14092 0.00003 -0.00006 0.00001 0.00007 -0.00006 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00006 -0.00004 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00105 0.00019 0.00011 0.00012 0.00004 -0.00010 -0.00017 -0.00002 -0.00008 -0.00012 -0.00003 -0.00003 0.00006 -0.00009 -0.00001 -0.00002 0.00005 0.00000 0.00010 -0.00009 0.00001 0.00010 0.00000 0.00002 -0.00008 0.00000 -0.00066 0.00015 -0.00007 -0.00072 0.00001 0.00004 0.00003 0.00003 0.00000 -0.00007 -0.00001 0.00002 0.00001 0.00011 -0.00001 0.00008 0.00000 -0.00014 0.00002 0.00000 0.00001 -0.00010 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00008 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00065 0.00009 -0.00102 -0.00051 0.00029 0.00037 -0.00001 0.00039 0.00003 -0.00001 0.00005 0.00008 0.00011 0.00026 0.00003 -0.00001 -0.00002 0.00003 0.00013 0.00005 -0.00019 -0.00002 0.00001 -0.00007 -0.00002 0.00004 0.00006 -0.00001 0.00000 0.00001 -0.00004 -0.00008 0.00011 -0.00004 0.00003 0.00003 -0.00011 -0.00005 0.00010 0.00001 0.00002 -0.00002 0.00006 -0.00004 0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00015 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0.00001 -0.00008 3.44234 3.57275 3.04403 3.04301 3.42440 3.56190 3.44355 1.89197 2.37760 2.35640 2.66390 2.79485 2.80567 2.81157 2.80772 2.67945 2.66727 2.94241 2.95492 2.08657 2.08589 2.09923 2.92007 2.09767 2.08446 2.08802 2.08469 2.86370 2.67929 2.66313 2.65648 2.09284 2.09176 2.07902 2.65915 2.06852 2.67422 2.06729 2.66891 2.06553 1.88491 1.87873 1.76090 2.13222 1.87324 1.89831 1.56958 1.87549 2.00221 2.01394 1.99247 2.01013 2.01894 2.05196 2.10725 2.12645 2.04948 1.84520 1.98436 1.86913 1.97201 1.88636 1.90165 1.91190 1.89864 1.95379 1.91134 1.88417 1.90372 1.88130 1.95330 1.89527 1.91948 1.90429 1.90939 1.85386 1.94722 1.89160 1.92490 1.91716 1.92745 2.11826 2.14450 2.02036 1.97032 2.18601 2.12685 2.19628 1.88155 2.20536 1.95382 2.22709 2.10227 1.90482 1.93621 1.92759 1.86268 1.91022 1.92104 2.03225 2.10137 2.14952 2.07405 2.11357 2.09556 2.06837 2.06645 2.14836 2.08257 2.10185 2.09876 -1.64143 0.69188 2.67961 1.33132 -1.15576 -0.63972 -3.12679 -2.97897 0.81714 -3.13649 0.00540 -0.00164 3.13869 -1.95145 1.19390 1.96112 -1.17671 2.85222 0.76348 -1.34155 -1.05082 -3.13956 1.03860 -2.83627 1.33410 -0.77545 1.07202 -1.04079 3.13284 2.79202 -1.31799 0.78349 -1.01696 1.15622 -3.02549 -2.75419 1.43080 -0.69500 1.05810 -1.04009 3.11729 -3.13046 0.01415 0.00753 -3.13104 3.12957 -0.01171 -0.00838 3.13352 0.92913 3.01005 -1.20248 -1.25175 0.82918 2.89983 2.92580 -1.27645 0.79419 -1.12718 2.00176 0.97605 -2.17820 3.07295 -0.08130 -0.98518 1.12742 -3.02735 1.14863 -3.02195 -0.89354 -3.04018 -0.92758 1.20083 2.01835 -2.21729 -0.08236 -1.11037 0.93717 3.07211 -0.00265 3.14010 3.13604 -0.00439 -3.13935 0.01193 0.00552 -3.12639 -3.13989 0.00143 0.00034 -3.14152 3.13983 -0.00289 -0.01174 3.12873 0.00222 -3.14089 -3.13910 0.00098 3.13954 -0.00054 -0.00092 -3.14101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.008006 0.001319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.656296e-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 3 4 5 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 19 20 20 20 21 21 22 22 23 24 23 4 6 7 10 18 19 36 16 18 11 13 14 12 15 17 18 13 16 25 26 27 15 28 29 30 31 20 19 21 22 32 33 34 23 35 24 37 24 38 1.8216 1.891 1.6108 1.6103 1.8125 1.8849 1.8222 1.0012 1.2582 1.247 1.4097 1.479 1.4847 1.4878 1.4857 1.4179 1.4114 1.5571 1.5637 1.1042 1.1038 1.1109 1.5453 1.11 1.103 1.1049 1.1032 1.5154 1.4178 1.4093 1.4058 1.1075 1.1069 1.1002 1.4072 1.0946 1.4151 1.094 1.4123 1.093 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 6 6 7 18 2 11 11 13 2 2 12 9 9 17 10 10 10 13 13 16 9 9 9 12 12 26 9 9 9 15 15 28 10 10 10 14 14 30 5 5 12 11 11 19 3 3 8 3 3 17 16 16 16 32 32 33 17 17 23 19 19 24 1 1 21 22 22 23 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 7 10 7 10 10 19 36 13 14 14 12 15 15 17 18 18 13 16 25 16 25 25 12 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 12 20 20 19 21 21 8 11 11 17 22 22 32 33 34 33 34 34 23 35 35 24 37 37 21 24 24 23 38 38 107.9602 107.6381 100.9506 122.1964 107.3121 108.744 89.9304 107.4352 114.7163 115.391 114.1572 115.1671 115.6703 117.5539 120.7346 121.8372 117.428 105.7205 113.6882 107.0908 112.9986 108.0816 108.9561 109.5479 108.7854 111.9414 109.5082 107.9556 109.0749 107.79 111.9179 108.5953 109.9717 109.1099 109.3984 106.2162 111.5738 108.3837 110.2831 109.8446 110.4339 121.368 122.8672 115.7604 112.8896 125.2501 121.86 125.835 107.8045 126.3605 111.9456 127.6035 120.4509 109.1296 110.9466 110.4415 106.7275 109.4319 110.0784 116.4389 120.3997 123.1587 118.8344 121.0982 120.0674 118.5092 118.3982 123.0926 119.3224 120.4276 120.25 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 10 4 4 6 6 7 7 19 19 18 18 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 2 2 2 15 15 15 2 2 2 12 12 12 9 9 18 18 9 9 17 17 10 10 10 16 16 16 25 25 25 10 10 13 13 25 25 9 9 9 28 28 28 29 29 29 5 5 5 12 12 12 11 11 21 21 11 11 19 19 3 3 17 17 17 17 35 35 19 19 37 37 1 1 21 2 2 2 2 2 2 2 2 2 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 4 4 4 10 10 10 10 10 10 18 18 19 19 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 36 36 36 12 15 12 15 12 15 8 11 17 22 17 18 17 18 12 26 27 12 26 27 15 28 29 15 28 29 13 16 25 13 16 25 14 30 31 14 30 31 19 21 19 21 3 8 3 8 9 26 27 9 26 27 9 26 27 5 20 5 20 5 20 10 30 31 10 30 31 10 30 31 32 33 34 32 33 34 3 22 3 22 23 35 23 35 24 37 24 37 1 24 1 24 23 38 23 38 22 38 22 -94.4669 39.2276 153.1164 76.2565 -66.2008 -36.6537 -179.111 -170.6916 46.8511 -179.7117 0.3075 -0.0863 179.8349 -111.7789 68.4259 112.4006 -67.3946 163.4352 43.7605 -76.8481 -60.1962 -179.871 59.5205 -162.5206 76.431 -44.4398 61.4132 -59.6353 179.4939 159.9905 -75.4874 44.9112 -58.2872 66.235 -173.3664 -157.818 81.9691 -39.8355 60.649 -59.5639 178.6315 -179.3621 0.8089 0.4419 -179.3871 179.3175 -0.6631 -0.4841 179.5352 53.2414 172.4718 -68.8907 -71.71 47.5204 166.1579 167.6391 -73.1306 45.507 -64.6713 114.5915 55.8352 -124.902 175.9869 -4.7503 -56.4613 64.5853 -173.4711 65.7956 -173.1579 -51.2143 -174.2105 -53.1639 68.7797 115.5134 -127.1656 -4.8231 -63.7372 53.5839 175.9264 -0.1634 179.909 179.6722 -0.2554 -179.8649 0.6988 0.3205 -179.1157 -179.8953 0.0848 0.02 -180.0 179.9008 -0.1679 -0.68 179.2513 0.129 -179.9632 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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 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 0 377.7391999999998 AuxInfo=1/0/N:20,24,22,14,15,21,13,16,23,17,12,19,18,1,9,10,11,5,8,4,6,7,3,2/E:(21,22)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,12.3,13.3,18.1,19.1,21.1,22.1/rA:38ClSSOO1O1O1O1NNNCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;;s2;s2;;;s2;s9;s10;s9s12;s9;s10s14;s5s12;s11;s3s8s11;s3s17;s16;s17;s19;s1s21;s22s23;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;s21;s4;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.209312 0.000000 6.248700 8.140033 0.000000 8.750489 1.628197 8.825582 0.000000 5.698830 3.783002 6.763991 3.241451 0.000000 9.875660 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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 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 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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 N 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 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 0.74382 1.22404 0.97442 1.00976 1.08920 0.92331 1.80363 1.78362 1.80163 0.22677 0.22824 0.22758 0.94007 0.68721 0.90746 0.94450 0.53573 0.94341 0.74094 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0.51228 0.19658 0.51207 0.21571 0.51521 0.24260 0.51522 0.22874 0.51266 0.22418 0.50429 0.21296 0.50898 0.26016 0.50830 0.23699 0.50760 0.17837 0.46742 0.11947 0.51626 0.22723 0.51428 0.22495 -3.9010 1.9939 0.2987 4.3912 -177.3623 -180.7136 -151.2643 11.1514 2.9730 -2.5633 -7.5822 -10.9336 18.5158 11.1514 2.9730 -2.5633 -261.7955 12.7271 -4.9312 18.9218 24.9334 -0.3979 36.1165 7.5018 -4.6764 13.1999 -11081.9622 -3233.5708 -829.7489 346.8364 59.6795 110.4905 -96.1178 21.2019 -50.0889 -2394.7733 -1986.8450 -639.3292 51.6326 -25.3274 99.6642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.7391999999998 AuxInfo=1/0/N:20,24,22,14,15,21,13,16,23,17,12,19,18,1,9,10,11,5,8,4,6,7,3,2/E:(21,22)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,12.3,13.3,18.1,19.1,21.1,22.1/rA:38ClSSOO1O1O1O1NNNCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;;s2;s2;;;s2;s9;s10;s9s12;s9;s10s14;s5s12;s11;s3s8s11;s3s17;s16;s17;s19;s1s21;s22s23;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;s21;s4;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.672450 0.000000 6.414399 8.499250 0.000000 7.974140 1.890966 9.204480 0.000000 4.678907 4.154033 6.566691 3.598136 0.000000 9.464684 1.610755 9.071868 2.837027 4.810058 0.000000 9.614516 1.610329 9.078484 2.830945 5.382170 2.819896 0.000000 7.637979 6.427969 2.803511 7.571033 5.873021 6.898800 6.861712 0.000000 5.571403 4.568267 4.051364 5.155594 3.026952 5.308157 5.345032 2.900811 0.000000 7.345359 1.812499 6.696155 2.857104 3.112895 2.759932 2.784621 4.763229 2.762549 0.000000 5.293412 5.965695 2.678009 6.538151 4.015717 6.642686 6.676853 2.373573 1.409715 4.154502 0.000000 6.733643 2.791469 6.274245 3.454980 2.465051 3.067306 4.119325 4.625055 2.480488 1.487813 3.754974 0.000000 6.373364 4.091821 4.779850 4.896269 3.077499 4.398520 5.149566 3.214984 1.478974 2.427621 2.432732 1.557053 0.000000 6.401039 4.081983 4.782338 4.820029 3.673439 5.146692 4.434339 3.220393 1.484688 2.424374 2.446735 2.968423 2.487750 0.000000 6.705642 2.797428 6.251218 3.340578 3.145668 4.110064 3.188668 4.623291 2.448293 1.485727 3.731198 2.542839 2.941106 1.545285 0.000000 5.788975 3.449375 6.843189 3.219490 1.258153 3.771579 4.885653 5.738540 3.137869 2.555058 4.280054 1.563746 2.602371 3.803990 3.181834 0.000000 4.077748 6.918378 2.694780 7.165340 4.132158 7.636907 7.702235 3.602944 2.457813 5.152334 1.417912 4.623978 3.476059 3.494081 4.595222 4.705119 0.000000 6.490809 6.690089 1.884869 7.551831 5.331375 7.258366 7.255419 1.246957 2.465471 4.909424 1.411416 4.603057 3.121790 3.128794 4.588474 5.418385 2.417906 0.000000 4.606211 8.235187 1.822223 8.569488 5.521676 8.907179 8.957590 3.853930 3.684399 6.440985 2.363171 5.904604 4.604063 4.614862 5.875228 6.061764 1.417824 2.620092 0.000000 6.612188 3.943241 8.089403 3.480460 2.439022 3.749078 5.520298 6.976184 4.572467 3.635873 5.642554 2.607979 3.764101 5.266201 4.526369 1.515408 6.002080 6.713336 7.297789 0.000000 2.783031 6.865079 4.051718 6.734350 3.423337 7.642284 7.747033 4.864555 2.952388 5.243315 2.510579 4.665195 3.910529 3.938322 4.637659 4.284506 1.409260 3.752296 2.470951 5.500780 0.000000 4.107936 9.359925 2.902202 9.492873 6.232860 10.053222 10.121764 5.245097 4.896845 7.602252 3.678687 7.007894 5.812827 5.824809 6.975849 6.923833 2.450833 4.020151 1.405753 8.072752 2.874175 0.000000 1.821603 8.180988 4.594083 7.882264 4.479369 8.952738 9.067954 5.996986 4.351070 6.612553 3.740637 5.994042 5.264244 5.287781 5.963288 5.434668 2.394161 4.799715 2.784751 6.497353 1.407163 2.440249 0.000000 2.785684 9.334656 4.176278 9.184147 5.790824 10.072962 10.170395 6.182193 5.165427 7.675434 4.217316 7.045213 6.089608 6.106666 7.012042 6.652838 2.806851 4.935629 2.428492 7.716582 2.478901 1.415134 1.412325 0.000000 7.646742 2.832849 6.926586 3.732394 3.335468 2.499577 4.256438 5.087577 3.411204 2.097218 4.579543 1.104154 2.170431 3.886814 3.443623 2.187743 5.508085 5.239435 6.709084 2.602741 5.619523 7.833540 6.917879 7.924398 0.000000 6.028895 4.942750 4.639542 5.556445 3.198410 5.045085 6.137880 3.582078 2.111198 3.392824 2.583410 2.188762 1.103805 3.423727 3.919213 2.750670 3.316923 3.278823 4.336027 3.679801 3.698789 5.431913 4.920037 5.677927 2.587635 0.000000 7.391878 4.246774 4.832572 5.417251 4.136311 4.393024 5.137191 2.727883 2.156192 2.716573 2.875562 2.173676 1.110860 2.781919 3.372026 3.527775 4.132475 3.062837 5.065005 4.534525 4.814778 6.373589 6.159300 6.844576 2.385631 1.803839 0.000000 7.415740 4.239224 4.833551 5.346616 4.619945 5.180223 4.382218 2.734131 2.160288 2.715826 2.886970 3.384216 2.783534 1.110037 2.189029 4.533199 4.147018 3.069232 5.073627 5.902614 4.837315 6.383261 6.179018 6.858823 4.079257 3.782002 2.617013 0.000000 6.069822 4.927293 4.643675 5.437962 4.121782 6.127944 5.103714 3.593214 2.113164 3.386541 2.602241 3.949211 3.420139 1.103046 2.172711 4.535277 3.343337 3.290524 4.351813 6.039995 3.740564 5.449195 4.955039 5.702716 4.930230 4.217505 3.779818 1.806167 0.000000 5.914965 3.228429 6.524633 3.113132 2.491884 4.561058 3.766094 5.312285 2.736557 2.153036 3.942837 2.842576 3.368338 2.189209 1.104949 2.894609 4.485560 5.038767 5.837479 4.242975 4.198101 6.772584 5.419094 6.591733 3.843348 4.154228 4.064600 3.103901 2.471191 0.000000 7.575263 2.827773 6.947748 3.493505 4.137440 4.310503 2.621423 5.164463 3.409272 2.111444 4.589909 3.457851 3.908011 2.182269 1.103174 4.153450 5.491473 5.281654 6.698329 5.387029 5.580030 7.807159 6.865577 7.878996 4.204932 4.941389 4.139834 2.468590 2.565661 1.813571 0.000000 7.526025 3.345824 8.863414 2.820432 3.118254 2.992639 4.913792 7.477351 5.133850 3.563600 6.339965 2.883972 4.294289 5.571927 4.594370 2.150115 6.837602 7.355100 8.169339 1.107498 6.382414 9.013240 7.437623 8.684597 2.677158 4.421434 4.913670 6.117142 6.392825 4.392892 5.281199 0.000000 7.064321 4.496192 8.008151 4.383392 3.198988 3.976374 6.100726 6.878132 4.807057 4.094627 5.748415 2.834674 3.742373 5.670735 5.141729 2.172767 6.159540 6.675089 7.349490 1.106868 5.816957 8.150097 6.801442 7.904003 2.508833 3.441811 4.374303 6.183756 6.524771 5.020527 6.037685 1.776896 0.000000 6.189688 4.795997 8.557943 3.953991 2.584061 4.715260 6.318234 7.741015 5.194263 4.515201 6.160135 3.548964 4.577602 5.938085 5.190698 2.161344 6.284403 7.335770 7.562309 1.100178 5.558793 8.168036 6.365118 7.630970 3.680929 4.375594 5.453999 6.693534 6.582283 4.697990 6.058329 1.802128 1.808776 0.000000 2.955676 5.990495 4.865628 5.705936 2.384825 6.802051 6.930164 5.131164 2.670213 4.487829 2.789744 3.940798 3.523921 3.567480 3.925692 3.366266 2.178389 4.179792 3.459425 4.602915 1.094611 3.968572 2.205276 3.481349 4.936464 3.438760 4.545280 4.580061 3.505141 3.341031 4.901501 5.432962 5.060337 4.639834 0.000000 8.760635 2.390102 10.104725 1.001170 4.535924 3.272846 2.858818 8.407615 6.065239 3.679472 7.449081 4.414510 5.847358 5.588296 4.059949 4.210825 8.082427 8.435991 9.483748 4.351494 7.632452 10.398450 8.751244 10.065684 4.619432 6.541705 6.304869 6.054554 6.141891 3.849909 3.979711 3.574785 5.244675 4.743969 6.597109 0.000000 4.965266 10.363831 3.124101 10.560472 7.315761 11.031823 11.091036 5.777576 5.845094 8.585820 4.545203 7.993454 6.723731 6.732640 7.961414 7.972091 3.448746 4.619844 2.182088 9.099667 3.968123 1.093964 3.434039 2.179591 8.779652 6.316488 7.187110 7.193958 6.329049 7.809603 8.757652 10.050327 9.120115 9.202241 5.062524 11.466683 0.000000 2.904866 10.319638 5.078595 10.059645 6.635286 11.060343 11.166184 7.238416 6.239828 8.697445 5.310162 8.048439 7.143330 7.159916 8.014327 7.547466 3.899698 5.991773 3.425040 8.529490 3.459391 2.182671 2.178243 1.093030 8.920409 6.687733 7.917263 7.931229 6.711485 7.525922 8.867818 9.518674 8.723686 8.339320 4.376080 10.922167 2.516798 0.000000 0.3022018 0.1142684 0.0914784 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= 273 273 273 273 273 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 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 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= 17020 NPrTT= 84798 LenC2= 14042 LenP2D= 42876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.95D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 269 269 269 271 272 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2297.69383864864 -2297.23211666165 0.461721986992 -2298.18588810073 -0.953771439083 -2298.30219890679 -0.116310806065 -2298.48904927842 -0.186850371625 -2298.50656789031 -0.017518611890 -2298.51157336793 -0.005005477624 -2298.51206769015 -0.000494322215 -2298.51212673119 -0.000059041043 -2298.51213234464 -0.000005613451 -2298.51225792968 -0.000125585036 -2298.51226516456 -0.000007234883 -2298.51226116023 0.000004004330 -2298.51226621639 -0.000005056158 -2298.51226635667 -0.000000140280 -2298.51226635984 -0.000000003165 -2298.51226636000 -0.000000000168 -2298.51226635994 0.000000000061 -2298.51226636003 -0.000000000084 -2298.51226636 19 2.293280343715e+03 -1.078578070455e+04 3.511043839370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277922 IEndB= 277922 NGot= 402653184 MDV= 402477459 LenX= 402477459 LenY= 402391754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53477503e+00 7.84448606e-01 1.17525220e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 16 16 8 8 8 8 8 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 -0.002853425 0.041916466 0.008544786 -0.087889819 0.009197754 0.006293711 -0.034038379 -0.024535884 -0.006590953 0.008838049 0.089308140 0.021962640 -0.022451455 0.022698822 0.036834919 0.066081885 0.010426474 -0.150701336 0.058949980 -0.104503813 0.122993900 0.038991508 -0.028949832 -0.004591084 0.017363564 0.005362173 0.001741668 -0.051511818 -0.012846187 -0.002022128 -0.017431560 0.008471332 -0.000080917 0.006410370 -0.015749716 -0.003094388 0.007178748 0.001146329 -0.011731290 0.012694430 0.000569921 0.018549889 0.007030380 -0.004134706 0.003728848 0.015209136 0.012559118 -0.029245305 0.005681520 0.002776101 0.000793125 -0.017058391 0.009201121 0.000878368 -0.003791273 -0.006243487 -0.001569803 -0.005196854 0.008044780 0.002088801 0.010913791 0.012402325 0.003105481 -0.007211610 -0.002264293 -0.000814342 0.000447883 -0.033646791 -0.006932426 -0.012160741 0.006995677 0.000811384 0.003586653 -0.003129097 -0.001856472 -0.002283591 0.004116567 -0.002138599 0.000586772 -0.009470970 0.000396651 0.000096538 -0.008283782 -0.004948974 -0.003659330 0.003267668 0.002446569 -0.005149836 0.010723869 -0.000372875 0.004241621 -0.005945305 0.001719293 0.008620993 -0.004580837 -0.003325193 0.001612344 -0.003797922 -0.009725670 -0.000401717 0.005063075 0.000765652 0.006489424 0.000939709 0.000435203 0.000209593 0.002433697 0.005930459 -0.004779598 -0.003213871 -0.000886717 -0.003365782 0.003675377 0.000607125 0.150701336 0.028172921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2298.60953854068 -2298.60956809135 -0.000029550673 -2298.60956594130 0.000002150046 -2298.60956846412 -0.000002522821 -2298.60956842809 0.000000036031 -2298.60956849874 -0.000000070644 -2298.60956850231 -0.000000003569 -2298.60956850252 -0.000000000211 -2298.60956850270 -0.000000000182 -2298.60956850280 -0.000000000098 -2298.60956850 10 2.290507201869e+03 -1.067003176331e+04 3.455782199034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277922 IEndB= 277922 NGot= 402653184 MDV= 402477459 LenX= 402477459 LenY= 402391754 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708938 -88.348530 -88.131505 -18.817216 -18.811272 -18.810560 -18.785017 -18.783651 -14.109121 -14.087581 -14.071111 -10.048861 -10.018768 -9.988519 -9.983313 -9.980742 -9.971567 -9.967982 -9.965715 -9.963006 -9.940895 -9.934061 -9.933599 -9.915689 -9.187948 -7.937990 -7.732635 -7.013823 -6.999965 -6.999521 -5.957702 -5.956171 -5.955850 -5.754669 -5.750972 -5.742923 -1.031995 -1.009470 -0.981797 -0.959692 -0.933395 -0.929529 -0.901489 -0.853870 -0.815658 -0.775949 -0.755417 -0.744854 -0.714105 -0.701374 -0.686021 -0.667146 -0.637968 -0.631303 -0.600057 -0.587256 -0.562046 -0.541940 -0.524518 -0.506734 -0.493330 -0.487930 -0.477024 -0.472354 -0.458322 -0.452514 -0.446156 -0.435428 -0.434745 -0.425337 -0.423956 -0.416405 -0.405427 -0.402823 -0.392151 -0.389683 -0.382982 -0.377333 -0.374295 -0.367991 -0.366273 -0.359814 -0.355935 -0.349500 -0.334805 -0.327761 -0.320470 -0.304257 -0.302224 -0.298093 -0.292259 -0.282099 -0.274589 -0.272575 -0.267023 -0.264486 -0.261384 -0.234009 -0.233303 -0.213027 -0.206244 -0.152372 -0.100168 -0.080992 -0.070882 -0.059113 -0.049354 -0.042303 -0.039186 -0.021237 -0.005368 0.007428 0.031937 0.040065 0.054062 0.072279 0.079919 0.085136 0.092450 0.095387 0.102396 0.110025 0.114761 0.118704 0.122449 0.127642 0.136495 0.139097 0.140415 0.147169 0.155020 0.160289 0.163872 0.166054 0.183057 0.187471 0.195535 0.195663 0.203115 0.224190 0.229735 0.242460 0.245674 0.249673 0.254724 0.267430 0.270920 0.280872 0.282881 0.293644 0.298595 0.310564 0.324347 0.327573 0.329442 0.335255 0.342626 0.351391 0.358205 0.361179 0.363513 0.366515 0.375853 0.381207 0.388180 0.393618 0.396833 0.399317 0.407671 0.410792 0.423979 0.429608 0.443215 0.444851 0.452544 0.467847 0.475300 0.488100 0.495035 0.499404 0.502432 0.510129 0.515973 0.522754 0.532731 0.557743 0.584747 0.585445 0.585878 0.592631 0.605891 0.611605 0.613556 0.633194 0.640920 0.651704 0.665204 0.687226 0.689282 0.694804 0.704721 0.708834 0.714805 0.729862 0.733972 0.744190 0.760054 0.773469 0.780915 0.782047 0.805271 0.812026 0.823817 0.831077 0.852907 0.859876 0.866473 0.885764 0.897421 0.902143 0.912447 0.918907 0.940645 0.942622 0.953261 0.962332 0.987284 0.992968 1.011071 1.018996 1.029120 1.049884 1.057139 1.085300 1.096108 1.115277 1.122331 1.132022 1.134319 1.153470 1.168363 1.177752 1.197009 1.243641 1.255399 1.338514 1.352860 1.397940 1.416903 1.459045 1.465325 1.471865 1.519495 1.629986 1.679090 1.739813 4.991133 5.032256 5.058854 5.081806 5.100842 5.201866 5.869539 5.904374 5.904771 7.211872 7.491300 8.811895 22.239052 22.381364 22.408254 22.494843 22.501660 22.545736 22.556698 22.584252 22.606916 22.635667 22.638533 22.672987 22.765622 31.433772 31.460967 31.509408 41.345115 41.394554 41.435452 41.527562 41.538488 191.424630 191.763474 217.714818 137.016877 121.098605 121.095754 29.119455 29.118004 29.117991 29.116278 29.116813 22.045180 22.047379 22.048739 15.956648 15.956978 15.956783 15.954405 15.956644 15.957046 15.957031 15.953553 15.957355 15.955386 15.955194 15.953435 15.954262 21.398109 18.409232 18.392700 20.478935 20.497562 20.497739 17.471062 17.477739 17.479141 17.454761 17.459496 17.472146 2.559790 2.256494 2.616575 2.363103 2.763423 2.865992 1.919253 1.818019 1.994767 2.198874 1.538927 2.185967 1.798580 1.620269 2.121360 2.223806 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6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 N 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 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 0.74383 1.22402 0.97467 1.01022 1.08925 0.92868 1.80341 1.78244 1.80163 0.22714 0.22889 0.22792 0.93302 0.66484 0.90342 0.96559 0.57762 0.96285 0.74112 1.22725 0.97877 1.00446 1.18606 0.46753 1.79616 1.79551 1.79656 0.20974 0.20997 0.20779 0.68323 0.66940 0.70778 0.44458 0.46872 0.25340 0.74110 1.22724 0.97934 1.00561 1.09266 0.88187 1.79260 1.79356 1.80800 0.21131 0.21121 0.20929 0.62805 0.64254 0.82199 0.44385 0.41834 0.87115 1.13264 0.85922 0.96400 0.95809 1.13487 0.97146 1.22993 0.43304 0.39046 0.49053 1.13254 0.85911 0.97697 0.86979 1.01103 1.30476 1.05011 0.29022 0.40697 0.30269 1.13289 0.85883 0.98618 1.01473 1.16153 1.21528 0.87918 0.45342 0.48406 0.30961 1.13290 0.85881 0.98690 1.01313 1.17914 1.09913 0.97591 0.46414 0.42252 0.36603 1.13254 0.85913 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0.89720 0.21140 0.20466 0.17543 1.17431 0.81400 0.74901 0.54662 0.95996 0.88620 0.79304 0.12715 0.05609 0.21269 1.17437 0.81412 0.75303 0.53006 0.93502 0.90302 0.77979 0.12073 0.01282 0.21743 1.17449 0.81398 0.74942 0.65282 0.95106 0.75763 0.82508 -0.04414 -0.04603 0.24445 1.17437 0.81413 0.75249 0.52525 0.92228 0.90827 0.78810 0.06999 0.06266 0.22403 0.50871 0.20148 0.51073 0.24587 0.50741 0.22229 0.50830 0.23845 0.51133 0.24704 0.50651 0.21324 0.50754 0.23616 0.49750 0.22540 0.50310 0.26287 0.50489 0.23868 0.49858 0.15951 0.47312 0.14214 0.51226 0.23671 0.51044 0.22821 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 S O O O O O 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 -0.049445 1.151954 0.220276 -0.564255 -0.204192 -0.495702 -0.498599 -0.179208 -0.071392 -0.404501 -0.257360 -0.204188 -0.379362 -0.341407 -0.360227 0.286540 0.676851 -0.078981 -0.428653 -0.779882 -0.319080 -0.240391 -0.078772 -0.241550 0.289814 0.243405 0.270298 0.253247 0.241626 0.280246 0.256296 0.277100 0.234033 0.256434 0.341907 0.384742 0.251028 0.261350 0.00000 -4.83366842e-01 7.27650813e-01 -1.74317066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2286 1.8495 -0.4431 2.2642 -162.3780 -181.1281 -155.3556 13.2480 2.0360 -4.3812 3.9093 -14.8408 10.9316 13.2480 2.0360 -4.3812 -134.4399 23.1288 -15.0724 52.5263 67.6480 14.3409 30.7768 4.0268 -1.4794 17.8125 -9899.6995 -3647.2084 -899.7610 361.0338 88.4086 -21.0556 -144.0271 -142.2659 -92.3081 -2275.0278 -1946.1497 -710.4833 88.1996 -45.3365 46.6367 0 -2298.6095685 7.231E-9 2.527E-5 2.9064328,-11.0337917,8.1273589,9.8495401,1.5137386,-3.2572808 C01 [X(C13H14Cl1N3O5S2)] -0.4833668 0.7276508 -0.1743171 @ 0.000001670 0.000029340 -0.000004318 -0.000098778 0.000098295 -0.000074232 0.000013975 -0.000018248 0.000029599 -0.000026056 -0.000060428 -0.000021139 -0.000020801 0.000008397 0.000010508 0.000014413 -0.000038285 -0.000011351 0.000057589 -0.000012559 0.000043110 0.000008592 0.000002402 0.000026096 -0.000014135 -0.000014572 -0.000000581 0.000039712 0.000044799 -0.000002380 0.000041450 0.000068507 0.000019589 0.000018117 0.000013138 0.000004532 -0.000012393 0.000000193 -0.000008487 0.000017144 0.000002615 0.000017581 -0.000015684 0.000005181 0.000025000 0.000008645 -0.000030272 -0.000053747 -0.000001880 -0.000034573 0.000014636 -0.000036401 -0.000049691 0.000003896 0.000001956 0.000026803 0.000020213 0.000000320 -0.000002558 0.000010576 -0.000000972 0.000021717 -0.000001086 0.000001710 -0.000014060 0.000009807 0.000000322 -0.000041615 -0.000011083 -0.000001800 0.000010400 0.000007600 0.000001489 -0.000005460 -0.000006759 -0.000008489 -0.000013720 0.000006716 0.000002558 -0.000005551 0.000007549 0.000001279 0.000007628 0.000010790 0.000002302 0.000017729 0.000005710 0.000009203 0.000007926 -0.000008285 0.000006543 0.000012479 -0.000003887 -0.000003444 -0.000015505 -0.000033289 -0.000014170 -0.000014279 -0.000026040 -0.000010131 -0.000013406 -0.000028561 0.000002240 -0.000000156 0.000005868 0.000013149 0.000014397 -0.000013104 -0.000000133 -0.000004180 0.000021532 0.000000889 -0.000002828 0.000007419 377.7391999999998 AuxInfo=1/0/N:20,24,22,14,15,21,13,16,23,17,12,19,18,1,9,10,11,5,8,4,6,7,3,2/E:(21,22)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,12.3,13.3,18.1,19.1,21.1,22.1/rA:38ClSSOO1O1O1O1NNNCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;;s2;s2;;;s2;s9;s10;s9s12;s9;s10s14;s5s12;s11;s3s8s11;s3s17;s16;s17;s19;s1s21;s22s23;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;s21;s4;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000137369 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H14ClN3O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.7391999999998 0 1 AuxInfo=1/0/N:20,24,22,14,15,21,13,16,23,17,12,19,18,1,9,10,11,5,8,4,6,7,3,2/E:(21,22)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,12.3,13.3,18.1,19.1,21.1,22.1/rA:38ClSSOO1O1O1O1NNNCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;;s2;s2;;;s2;s9;s10;s9s12;s9;s10s14;s5s12;s11;s3s8s11;s3s17;s16;s17;s19;s1s21;s22s23;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;s21;s4;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22099.inp" -scrdir="/scratch/" chk=000137369-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 000137369 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 32 16 16 16 16 16 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000426 0.000093 0.075815 0.027008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.666022e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2625.1328070020 292 668 292 101 101 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 0 377.7391999999998 AuxInfo=1/0/N:20,24,22,14,15,21,13,16,23,17,12,19,18,1,9,10,11,5,8,4,6,7,3,2/E:(21,22)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,12.3,13.3,18.1,19.1,21.1,22.1/rA:38ClSSOO1O1O1O1NNNCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;;s2;s2;;;s2;s9;s10;s9s12;s9;s10s14;s5s12;s11;s3s8s11;s3s17;s16;s17;s19;s1s21;s22s23;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;s21;s4;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.672451 0.000000 6.414399 8.499250 0.000000 7.974140 1.890967 9.204481 0.000000 4.678907 4.154033 6.566691 3.598136 0.000000 9.464684 1.610755 9.071867 2.837027 4.810058 0.000000 9.614516 1.610328 9.078484 2.830945 5.382170 2.819896 0.000000 7.637980 6.427969 2.803511 7.571033 5.873021 6.898800 6.861712 0.000000 5.571402 4.568267 4.051364 5.155595 3.026952 5.308157 5.345032 2.900812 0.000000 7.345359 1.812499 6.696155 2.857105 3.112895 2.759932 2.784621 4.763229 2.762549 0.000000 5.293412 5.965694 2.678010 6.538151 4.015716 6.642685 6.676853 2.373574 1.409714 4.154501 0.000000 6.733643 2.791469 6.274245 3.454980 2.465052 3.067306 4.119325 4.625055 2.480488 1.487812 3.754974 0.000000 6.373365 4.091821 4.779850 4.896270 3.077500 4.398520 5.149565 3.214984 1.478975 2.427621 2.432732 1.557053 0.000000 6.401039 4.081982 4.782338 4.820029 3.673438 5.146692 4.434338 3.220393 1.484688 2.424374 2.446735 2.968423 2.487750 0.000000 6.705642 2.797427 6.251218 3.340578 3.145667 4.110064 3.188667 4.623293 2.448294 1.485727 3.731198 2.542840 2.941106 1.545286 0.000000 5.788976 3.449375 6.843189 3.219490 1.258154 3.771578 4.885652 5.738540 3.137869 2.555058 4.280053 1.563745 2.602372 3.803989 3.181834 0.000000 4.077748 6.918378 2.694780 7.165340 4.132158 7.636907 7.702235 3.602944 2.457813 5.152334 1.417912 4.623978 3.476060 3.494080 4.595222 4.705120 0.000000 6.490809 6.690090 1.884869 7.551831 5.331375 7.258366 7.255419 1.246958 2.465472 4.909425 1.411417 4.603057 3.121790 3.128794 4.588475 5.418385 2.417906 0.000000 4.606210 8.235187 1.822224 8.569488 5.521676 8.907179 8.957589 3.853930 3.684399 6.440985 2.363172 5.904604 4.604063 4.614862 5.875228 6.061764 1.417824 2.620092 0.000000 6.612188 3.943241 8.089402 3.480460 2.439022 3.749078 5.520298 6.976183 4.572467 3.635873 5.642554 2.607979 3.764101 5.266200 4.526369 1.515407 6.002079 6.713336 7.297789 0.000000 2.783031 6.865079 4.051717 6.734350 3.423336 7.642283 7.747032 4.864555 2.952387 5.243315 2.510578 4.665195 3.910529 3.938321 4.637659 4.284506 1.409259 3.752295 2.470951 5.500779 0.000000 4.107936 9.359925 2.902202 9.492873 6.232861 10.053222 10.121764 5.245097 4.896846 7.602252 3.678687 7.007894 5.812828 5.824810 6.975849 6.923834 2.450833 4.020151 1.405753 8.072751 2.874176 0.000000 1.821603 8.180988 4.594083 7.882263 4.479368 8.952737 9.067953 5.996986 4.351070 6.612552 3.740637 5.994042 5.264244 5.287781 5.963288 5.434668 2.394161 4.799715 2.784750 6.497353 1.407163 2.440250 0.000000 2.785684 9.334656 4.176278 9.184147 5.790824 10.072962 10.170394 6.182193 5.165426 7.675434 4.217316 7.045213 6.089608 6.106666 7.012042 6.652838 2.806851 4.935628 2.428491 7.716582 2.478901 1.415134 1.412325 0.000000 7.646742 2.832849 6.926586 3.732394 3.335468 2.499577 4.256438 5.087577 3.411204 2.097218 4.579543 1.104154 2.170431 3.886814 3.443624 2.187742 5.508085 5.239436 6.709084 2.602741 5.619522 7.833540 6.917879 7.924398 0.000000 6.028896 4.942751 4.639542 5.556445 3.198410 5.045085 6.137880 3.582078 2.111199 3.392824 2.583410 2.188762 1.103805 3.423727 3.919214 2.750670 3.316923 3.278823 4.336027 3.679801 3.698788 5.431914 4.920037 5.677927 2.587635 0.000000 7.391878 4.246774 4.832572 5.417251 4.136310 4.393024 5.137190 2.727883 2.156192 2.716572 2.875561 2.173676 1.110859 2.781918 3.372026 3.527774 4.132475 3.062837 5.065005 4.534524 4.814776 6.373589 6.159299 6.844575 2.385631 1.803838 0.000000 7.415740 4.239223 4.833551 5.346616 4.619945 5.180222 4.382217 2.734132 2.160289 2.715825 2.886970 3.384216 2.783533 1.110037 2.189029 4.533198 4.147018 3.069232 5.073628 5.902613 4.837315 6.383262 6.179018 6.858822 4.079257 3.782002 2.617012 0.000000 6.069822 4.927293 4.643674 5.437962 4.121782 6.127944 5.103714 3.593215 2.113164 3.386541 2.602241 3.949211 3.420139 1.103046 2.172711 4.535277 3.343337 3.290524 4.351813 6.039994 3.740564 5.449195 4.955039 5.702715 4.930229 4.217505 3.779817 1.806167 0.000000 5.914966 3.228429 6.524632 3.113132 2.491884 4.561058 3.766093 5.312285 2.736556 2.153035 3.942836 2.842576 3.368338 2.189208 1.104948 2.894609 4.485560 5.038767 5.837479 4.242974 4.198101 6.772584 5.419094 6.591733 3.843348 4.154228 4.064599 3.103901 2.471191 0.000000 7.575263 2.827773 6.947748 3.493506 4.137439 4.310503 2.621423 5.164463 3.409272 2.111444 4.589908 3.457851 3.908010 2.182269 1.103173 4.153449 5.491473 5.281654 6.698329 5.387029 5.580029 7.807159 6.865576 7.878995 4.204932 4.941390 4.139834 2.468590 2.565661 1.813570 0.000000 7.526025 3.345825 8.863414 2.820432 3.118254 2.992639 4.913793 7.477352 5.133850 3.563601 6.339964 2.883972 4.294289 5.571927 4.594371 2.150115 6.837602 7.355101 8.169339 1.107498 6.382414 9.013240 7.437623 8.684597 2.677158 4.421434 4.913670 6.117142 6.392824 4.392892 5.281199 0.000000 7.064322 4.496191 8.008151 4.383391 3.198988 3.976373 6.100726 6.878132 4.807057 4.094627 5.748415 2.834674 3.742374 5.670734 5.141729 2.172767 6.159541 6.675089 7.349490 1.106867 5.816957 8.150097 6.801441 7.904003 2.508832 3.441812 4.374303 6.183756 6.524771 5.020527 6.037685 1.776895 0.000000 6.189689 4.795997 8.557943 3.953991 2.584062 4.715260 6.318234 7.741015 5.194262 4.515200 6.160134 3.548964 4.577602 5.938085 5.190698 2.161344 6.284403 7.335770 7.562309 1.100178 5.558793 8.168036 6.365118 7.630970 3.680928 4.375594 5.453998 6.693534 6.582282 4.697990 6.058329 1.802127 1.808775 0.000000 2.955677 5.990495 4.865627 5.705936 2.384824 6.802050 6.930164 5.131164 2.670212 4.487829 2.789743 3.940797 3.523921 3.567479 3.925692 3.366267 2.178389 4.179791 3.459424 4.602914 1.094610 3.968572 2.205276 3.481349 4.936464 3.438760 4.545279 4.580061 3.505140 3.341031 4.901501 5.432961 5.060337 4.639834 0.000000 8.760636 2.390102 10.104725 1.001170 4.535924 3.272846 2.858817 8.407616 6.065240 3.679472 7.449081 4.414510 5.847358 5.588295 4.059949 4.210825 8.082427 8.435991 9.483748 4.351495 7.632452 10.398450 8.751244 10.065685 4.619432 6.541705 6.304869 6.054553 6.141891 3.849909 3.979711 3.574786 5.244675 4.743969 6.597109 0.000000 4.965266 10.363832 3.124102 10.560472 7.315761 11.031823 11.091036 5.777576 5.845094 8.585820 4.545203 7.993454 6.723732 6.732641 7.961415 7.972092 3.448746 4.619844 2.182088 9.099667 3.968123 1.093964 3.434040 2.179592 8.779652 6.316489 7.187110 7.193958 6.329049 7.809603 8.757652 10.050327 9.120116 9.202241 5.062525 11.466683 0.000000 2.904865 10.319638 5.078595 10.059646 6.635285 11.060343 11.166184 7.238416 6.239828 8.697445 5.310162 8.048439 7.143330 7.159916 8.014327 7.547466 3.899697 5.991773 3.425039 8.529490 3.459392 2.182671 2.178243 1.093031 8.920409 6.687733 7.917262 7.931229 6.711486 7.525922 8.867818 9.518674 8.723686 8.339320 4.376081 10.922167 2.516798 0.000000 C13H14ClN3O5S2 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 0 377.7391999999998 AuxInfo=1/0/N:20,24,22,14,15,21,13,16,23,17,12,19,18,1,9,10,11,5,8,4,6,7,3,2/E:(21,22)/CRV:2.3,3.3,6.3,8.3,9.3,10.3,12.3,13.3,18.1,19.1,21.1,22.1/rA:38ClSSOO1O1O1O1NNNCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;;s2;s2;;;s2;s9;s10;s9s12;s9;s10s14;s5s12;s11;s3s8s11;s3s17;s16;s17;s19;s1s21;s22s23;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;s21;s4;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3022019 0.1142684 0.0914784 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= 84798 LenC2= 14042 LenP2D= 42876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.95D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 268 268 268 270 271 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2297.74104865562 -2296.66190626408 1.079142391534 -2297.83766671030 -1.175760446218 -2296.82101751795 1.016649192352 -2298.30938357328 -1.488366055329 -2298.52247442780 -0.213090854527 -2298.57902339438 -0.056548966581 -2298.60137924568 -0.022355851299 -2298.60867537061 -0.007296124929 -2298.60922982197 -0.000554451354 -2298.60930945215 -0.000079630181 -2298.60933712451 -0.000027672361 -2298.60933948636 -0.000002361847 -2298.60962072539 -0.000281239037 -2298.60962215743 -0.000001432033 -2298.60961385472 0.000008302701 -2298.60962494352 -0.000011088790 -2298.60962568778 -0.000000744261 -2298.60962572844 -0.000000040666 -2298.60962572990 -0.000000001455 -2298.60962573069 -0.000000000788 -2298.60962573081 -0.000000000122 -2298.60962573073 0.000000000082 -2298.60962573 23 2.290506671639e+03 -1.067003076502e+04 3.455781660646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278398 IEndB= 278398 NGot= 402653184 MDV= 402476983 LenX= 402476983 LenY= 402391278 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= 402652508 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= 730000000 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= 1.93D-14 1.00D-09 XBig12= 8.07D+02 1.58D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 3.33D+02 4.52D+00. 114 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 2.18D+00 2.21D-01. 114 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 2.94D-03 5.57D-03. 105 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.02D-06 9.84D-05. 20 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.27D-10 1.03D-06. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.24D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 584 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.767 6.099 256.663 3.763 -6.228 150.438 585.332 36.298 563.518 -1.724 -30.904 319.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6475.300S 2017-07-12T02:10:13.000+02:00 -100.70894 -88.34854 -88.13151 -18.81723 -18.81127 -18.81056 -18.78502 -18.78365 -14.10912 -14.08759 -14.07112 -10.04887 -10.01877 -9.98851 -9.98332 -9.98075 -9.97157 -9.96800 -9.96572 -9.96302 -9.94090 -9.93406 -9.93360 -9.91569 -9.18795 -7.93800 -7.73264 -7.01383 -6.99997 -6.99952 -5.95771 -5.95618 -5.95586 -5.75468 -5.75098 -5.74293 -1.03200 -1.00947 -0.98180 -0.95969 -0.93340 -0.92953 -0.90149 -0.85387 -0.81566 -0.77595 -0.75542 -0.74486 -0.71411 -0.70137 -0.68602 -0.66715 -0.63797 -0.63130 -0.60006 -0.58726 -0.56205 -0.54194 -0.52452 -0.50674 -0.49334 -0.48794 -0.47703 -0.47236 -0.45832 -0.45251 -0.44616 -0.43543 -0.43475 -0.42534 -0.42396 -0.41641 -0.40543 -0.40283 -0.39215 -0.38968 -0.38299 -0.37733 -0.37430 -0.36799 -0.36628 -0.35981 -0.35594 -0.34950 -0.33480 -0.32776 -0.32047 -0.30426 -0.30223 -0.29809 -0.29226 -0.28210 -0.27459 -0.27258 -0.26703 -0.26449 -0.26139 -0.23401 -0.23330 -0.21303 -0.20625 -0.15237 -0.10017 -0.08100 -0.07088 -0.05911 -0.04936 -0.04231 -0.03919 -0.02124 -0.00539 0.00742 0.03192 0.04006 0.05406 0.07228 0.07992 0.08514 0.09245 0.09538 0.10240 0.11002 0.11475 0.11869 0.12245 0.12764 0.13649 0.13910 0.14041 0.14716 0.15502 0.16028 0.16387 0.16605 0.18305 0.18747 0.19554 0.19566 0.20311 0.22418 0.22973 0.24244 0.24565 0.24964 0.25471 0.26742 0.27089 0.28086 0.28288 0.29363 0.29858 0.31054 0.32432 0.32756 0.32945 0.33525 0.34261 0.35138 0.35820 0.36118 0.36351 0.36651 0.37582 0.38117 0.38814 0.39361 0.39682 0.39930 0.40765 0.41077 0.42397 0.42960 0.44321 0.44482 0.45253 0.46784 0.47528 0.48810 0.49504 0.49941 0.50243 0.51013 0.51596 0.52275 0.53272 0.55774 0.58474 0.58544 0.58588 0.59262 0.60589 0.61160 0.61356 0.63319 0.64091 0.65171 0.66519 0.68723 0.68928 0.69478 0.70471 0.70883 0.71480 0.72986 0.73397 0.74419 0.76003 0.77347 0.78091 0.78204 0.80527 0.81203 0.82382 0.83106 0.85290 0.85987 0.86646 0.88576 0.89741 0.90215 0.91243 0.91891 0.94064 0.94262 0.95325 0.96233 0.98727 0.99294 1.01105 1.01898 1.02912 1.04986 1.05715 1.08530 1.09611 1.11527 1.12232 1.13201 1.13431 1.15347 1.16836 1.17777 1.19699 1.24363 1.25542 1.33850 1.35285 1.39792 1.41691 1.45905 1.46532 1.47187 1.51949 1.62998 1.67908 1.73981 4.99113 5.03225 5.05883 5.08180 5.10083 5.20187 5.86955 5.90437 5.90478 7.21185 7.49129 8.81188 22.23905 22.38136 22.40825 22.49483 22.50165 22.54574 22.55670 22.58425 22.60691 22.63566 22.63853 22.67299 22.76562 31.43376 31.46096 31.50940 41.34511 41.39455 41.43545 41.52756 41.53848 191.42462 191.76347 217.71481 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 S O O O O O 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 -0.049452 1.151771 0.220323 -0.564227 -0.204184 -0.495640 -0.498585 -0.179201 -0.071501 -0.404532 -0.257326 -0.203676 -0.379457 -0.341330 -0.360421 0.286426 0.676801 -0.079033 -0.428636 -0.779921 -0.319055 -0.240394 -0.078774 -0.241586 0.289670 0.243425 0.270309 0.253260 0.241627 0.280312 0.256337 0.277116 0.234040 0.256447 0.341918 0.384759 0.251039 0.261352 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 Cl S S O O O O O N N N C C C C C C C C C C C C C -0.049452 1.151771 0.220323 -0.179469 -0.204184 -0.495640 -0.498585 -0.179201 -0.071501 -0.404532 -0.257326 0.085994 0.134277 0.153557 0.176228 0.286426 0.676801 -0.079033 -0.428636 -0.012318 0.022862 0.010645 -0.078774 0.019767 0.00000 4.78760352e-01 7.20292759e-01 2.12810353e-01 3.12766826e+02 6.09924893e+00 2.56662602e+02 3.76334054e+00 -6.22794851e+00 1.50437724e+02 -0.0003 0.0013 0.0016 3.1653 7.5476 12.9744 21.4281 26.1075 35.7953 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 21.3445 25.9844 35.7481 47.1537 58.4075 75.0817 91.5839 104.0569 107.7714 121.8844 128.9643 142.1076 147.0447 157.4804 179.9712 197.0857 216.2077 245.4823 264.4785 272.3930 278.4396 297.9485 302.3103 308.6640 322.1674 339.9228 353.6663 367.5757 388.1284 423.4562 440.2369 447.9609 454.3410 465.2179 481.1347 512.1320 543.3447 558.2404 571.2168 579.1013 621.8056 631.9055 679.9924 692.5906 722.4265 733.6052 763.6815 801.8014 803.4693 836.2903 850.6622 911.2148 929.5867 934.4725 942.6461 957.6424 969.9301 985.6507 998.6228 1018.4040 1025.8123 1034.9522 1050.5313 1066.8357 1069.1718 1083.0494 1111.0087 1137.0474 1158.5043 1172.0307 1194.1841 1217.5147 1256.3748 1257.7458 1277.3976 1290.2582 1324.1266 1333.8059 1349.6261 1354.0249 1371.1063 1372.8978 1386.3431 1424.6257 1437.1303 1448.7543 1448.8867 1458.5638 1460.3897 1468.5972 1582.9518 1594.7352 1632.5056 1660.7870 2957.6199 2969.0027 2977.9964 3013.3225 3048.8944 3059.0280 3067.2417 3077.8645 3092.2221 3129.9409 3158.0520 3159.0684 3181.9103 3484.0350 6.9804 9.9276 5.1502 6.0635 7.0374 6.4619 10.2811 3.1663 5.7434 4.7209 9.0286 1.2205 2.7723 3.6829 5.9090 4.2205 5.4273 5.7154 3.1015 3.5684 3.3167 6.6523 5.8253 7.7626 8.7875 6.3835 7.8131 6.2448 3.5696 4.5807 7.9236 3.7733 8.5866 7.7652 3.9510 14.0545 6.8735 5.0955 5.4974 3.4433 8.1615 3.7448 7.3724 3.2506 5.1432 9.0388 6.0845 2.2777 1.3285 6.3428 5.5580 5.0963 1.9970 1.3690 1.3432 2.3412 2.0511 2.6003 2.2089 2.2948 2.2896 2.1470 4.9878 2.3906 2.2108 2.4932 4.0806 1.5385 2.5888 2.3237 3.2643 1.3113 1.3192 1.5214 1.5231 1.6767 2.6705 1.2481 1.3451 1.2847 1.3287 1.3126 7.7332 4.1708 1.0746 1.0902 2.6470 1.0746 1.0789 1.0939 8.9634 7.6445 7.3449 12.5490 1.0659 1.0656 1.0377 1.0583 1.0855 1.0955 1.0968 1.0973 1.1064 1.1001 1.0911 1.0927 1.0968 1.0664 0.0019 0.0039 0.0039 0.0079 0.0141 0.0215 0.0508 0.0202 0.0393 0.0413 0.0885 0.0145 0.0353 0.0538 0.1128 0.0966 0.1495 0.2029 0.1278 0.1560 0.1515 0.3479 0.3137 0.4357 0.5374 0.4346 0.5758 0.4971 0.3168 0.4840 0.9048 0.4461 1.0443 0.9902 0.5389 2.1718 1.1956 0.9356 1.0568 0.6804 1.8592 0.8810 2.0085 0.9187 1.5815 2.8661 2.0908 0.8628 0.5053 2.6136 2.3696 2.4931 1.0167 0.7043 0.7032 1.2650 1.1369 1.4884 1.2979 1.4023 1.4195 1.3549 3.2432 1.6031 1.4890 1.7231 2.9676 1.1719 2.0471 1.8807 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