Gaussian 09 GINC-KIMIK2023 CBGUSER 000216850 EM64L-G09RevD.01 21-Nov-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 314.5984609999999 0 1 AuxInfo=1/0/N:19,18,12,16,15,11,14,13,17,1,10,9,5,7,8,4,6,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s1s14;s6s15;s2;s18;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14962.inp" -scrdir="/scratch/" chk=000216850.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216850 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 3 4 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 16 6 7 8 18 4 5 9 10 13 17 11 14 15 28 12 20 21 13 22 23 24 25 16 26 27 17 29 30 31 32 33 34 19 35 36 37 38 39 1.8037 1.6953 1.4347 1.447 1.7425 1.6578 1.4803 1.7386 1.7723 1.451 1.4434 1.4925 1.4871 1.4841 1.0347 1.5371 1.1207 1.1164 1.5283 1.1132 1.1075 1.1098 1.1072 1.5307 1.1215 1.1171 1.5425 1.1186 1.1124 1.1052 1.1125 1.1143 1.1037 1.5189 1.1146 1.1183 1.1008 1.0999 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 6 6 7 7 8 4 4 4 5 5 9 3 2 3 3 11 3 3 15 9 9 9 12 12 20 11 11 11 13 13 22 4 4 4 12 12 24 9 9 9 16 16 26 10 10 10 17 17 29 1 1 1 14 14 31 6 6 6 15 15 33 2 2 2 19 19 35 18 18 18 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 6 9 9 9 10 10 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 18 8 18 18 5 9 10 9 10 10 13 17 11 14 14 15 28 28 12 20 21 20 21 21 13 22 23 22 23 23 12 24 25 24 25 25 16 26 27 26 27 27 17 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 107.4723 104.1516 97.1557 119.5535 113.2939 112.0981 114.0867 104.8587 99.44 114.0351 115.0043 107.997 115.0737 117.5936 113.4835 116.548 115.3024 116.5542 115.2984 111.2399 108.2676 112.8498 108.8758 111.7167 109.8962 105.1646 112.8441 109.1668 109.4995 109.4983 109.7943 105.7926 112.6952 101.1222 109.0036 111.6472 112.5897 109.1503 108.8245 108.8072 113.8837 109.9631 109.9494 105.3345 108.276 114.4934 110.6208 108.9062 109.7787 104.6808 106.8331 108.1163 107.753 112.4783 113.189 108.2508 104.6662 109.92 107.4335 112.012 112.5581 110.0076 110.1529 111.6764 111.8575 110.1044 109.8743 102.9736 110.7665 112.4193 112.3777 106.3578 106.5701 107.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 18 6 6 6 7 7 7 8 8 8 5 9 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 2 2 2 3 3 3 14 14 14 3 3 3 11 11 11 3 3 3 28 28 28 9 9 9 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 9 9 9 26 26 26 27 27 27 10 10 10 29 29 29 30 30 30 2 2 2 35 35 35 36 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 17 17 17 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 17 19 35 36 19 35 36 19 35 36 13 13 13 11 14 11 14 11 14 15 28 15 28 15 28 12 24 25 15 33 34 12 20 21 12 20 21 16 26 27 16 26 27 17 29 30 17 29 30 13 22 23 13 22 23 13 22 23 4 24 25 4 24 25 4 24 25 1 31 32 1 31 32 1 31 32 6 33 34 6 33 34 6 33 34 37 38 39 37 38 39 37 38 39 72.1017 -55.6791 -170.6822 -169.5868 -46.9112 67.9069 -57.0357 65.6399 -179.542 81.9366 -155.3878 -40.5697 -171.8338 -46.3706 65.2313 49.1918 -173.2476 174.6874 -47.752 -56.1517 81.4089 -175.6056 51.2233 62.1146 -71.0565 -66.4981 160.3308 54.3688 173.6911 -71.3918 158.3684 37.9094 -81.776 -57.7292 66.4603 -177.1754 164.1618 -71.6486 44.7156 78.2489 -161.9391 -44.7882 -144.9549 -25.1429 92.008 102.1362 -19.5614 -137.5304 -122.8894 115.413 -2.556 62.4035 -59.5931 -174.9809 -62.4609 175.5424 60.1546 -178.7947 59.2087 -56.1791 -61.2571 -174.2699 62.542 60.5527 -52.4601 -175.6482 176.2924 63.2796 -59.9085 174.9668 56.4926 -66.5979 55.8751 -62.5991 174.3104 -59.6666 -178.1408 58.7687 -135.0181 -15.9612 108.6186 -9.9448 109.112 -126.3082 104.1246 -136.8186 -12.2388 177.4944 -63.6717 58.4189 53.8996 172.7335 -65.1758 -58.839 59.9949 -177.9145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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 39 39 39 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= 13861 NPrTT= 66886 LenC2= 12236 LenP2D= 37156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.98D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00163 0.00259 0.00286 0.00403 0.00480 0.00536 0.00661 0.00715 0.00979 0.01123 0.01507 0.01809 0.03287 0.03435 0.03489 0.04352 0.04475 0.04629 0.04819 0.05014 0.05131 0.05390 0.05479 0.05513 0.05608 0.05662 0.05802 0.05850 0.05913 0.06179 0.06956 0.07843 0.07920 0.08217 0.08268 0.08518 0.08815 0.09138 0.09305 0.09520 0.10988 0.11243 0.11793 0.11857 0.12042 0.12285 0.12760 0.12944 0.13026 0.13653 0.14494 0.14820 0.15634 0.15988 0.16000 0.16017 0.16072 0.16088 0.17237 0.17846 0.19186 0.20252 0.21700 0.21832 0.22296 0.22753 0.23204 0.24148 0.25161 0.25224 0.26649 0.27220 0.27404 0.28646 0.28998 0.29451 0.29781 0.30563 0.30779 0.31597 0.31671 0.31789 0.31847 0.31999 0.32068 0.32167 0.32261 0.32301 0.32414 0.32524 0.32636 0.32885 0.32928 0.33133 0.33174 0.33426 0.33562 0.33596 0.33705 0.34214 0.34506 0.34849 0.36957 0.37882 0.40611 0.42293 0.45837 0.51102 0.75686 0.99521 RFO step: Lambda=-4.20424762D-08. 1 2 0.00095779 0.00000039 0.00000035 0.00000031 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 3.58101 3.59116 3.05302 3.07891 3.65566 3.30211 3.00568 3.27833 3.30496 2.82385 2.79110 2.80735 2.79220 2.79397 1.93228 2.92395 2.09872 2.08624 2.91022 2.08980 2.09382 2.08243 2.09609 2.90488 2.08872 2.08579 2.92039 2.09169 2.08596 2.08045 2.07797 2.09277 2.08816 2.88042 2.08086 2.07985 2.08976 2.08443 2.08432 1.93771 1.87121 1.66403 2.08286 1.92171 1.93994 2.00317 1.83907 1.73211 1.95971 2.05784 1.84572 2.03161 1.97162 2.07666 2.10331 2.09760 2.09200 2.02439 2.04615 1.95776 1.92705 1.87739 1.90955 1.92643 1.86316 1.95717 1.91579 1.90588 1.90944 1.88975 1.88424 1.95865 1.80887 1.90144 1.95217 1.92899 1.90963 1.93465 1.89838 1.90758 1.94269 1.89563 1.88400 1.92250 1.93365 1.91546 1.89902 1.92883 1.86361 1.90586 1.83892 1.85054 1.96966 1.94846 1.94280 1.89130 1.91383 1.90002 1.88879 1.95392 1.91563 1.91464 1.78706 1.78814 1.99895 2.01105 1.93753 1.89190 1.95410 1.94471 1.88380 1.88561 1.90150 1.84675 -0.45634 -2.44778 -2.91438 -0.78476 1.22443 -0.91245 1.21717 -3.05682 1.43526 -2.71830 -0.70912 -2.79084 -0.62569 1.28139 0.59610 -2.43199 2.78845 -0.23964 -1.22801 2.02709 -3.00264 0.66063 1.10740 -1.51252 -1.10091 2.56236 0.91199 3.02131 -1.23000 2.27783 0.21958 -1.87638 -0.83134 1.30341 -2.95296 2.19713 -1.95130 0.07551 1.63562 -2.50623 -0.45320 -1.39111 0.75023 2.80326 1.76022 -0.34183 -2.39551 -1.90935 2.27178 0.21810 1.05166 -1.07455 -3.13699 -1.09301 3.06397 1.00152 -3.13825 1.01873 -1.04372 -1.10619 -3.13070 1.02014 1.02364 -1.00087 -3.13321 3.07308 1.04858 -1.08377 3.05459 1.01572 -1.18806 0.93917 -1.09970 2.97972 -1.13263 3.11168 0.90791 -2.99883 -0.92469 1.18871 -0.87606 1.19809 -2.97170 1.16484 -3.04419 -0.93079 3.10527 -1.10187 1.03262 1.10768 -3.09946 -0.96496 -1.17161 0.90443 3.03893 0.00000 -0.00008 -0.00002 0.00004 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00033 0.00006 0.00015 -0.00018 -0.00017 -0.00007 -0.00002 -0.00004 -0.00003 0.00004 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00001 -0.00002 -0.00009 0.00004 -0.00003 -0.00011 -0.00012 0.00017 0.00017 -0.00008 -0.00006 0.00007 0.00007 -0.00009 0.00011 0.00001 0.00006 0.00006 -0.00007 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0.00001 0.00000 -0.00001 -0.00004 0.00007 -0.00002 -0.00010 0.00001 -0.00001 0.00011 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00004 0.00002 -0.00026 -0.00026 -0.00028 -0.00039 -0.00040 -0.00041 -0.00032 -0.00032 -0.00034 0.00005 0.00003 0.00004 0.00005 -0.00018 0.00006 -0.00018 0.00007 -0.00017 -0.00016 -0.00007 -0.00018 -0.00009 -0.00019 -0.00010 -0.00001 0.00001 0.00000 0.00019 0.00011 0.00016 -0.00010 -0.00016 -0.00011 0.00014 0.00008 0.00013 0.00042 0.00045 0.00046 0.00018 0.00021 0.00022 -0.00035 -0.00038 -0.00035 -0.00044 -0.00047 -0.00044 0.00006 0.00007 0.00006 0.00009 0.00009 0.00008 0.00008 0.00009 0.00008 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00004 0.00004 -0.00003 -0.00001 0.00000 -0.00006 -0.00003 -0.00003 -0.00019 -0.00017 -0.00013 -0.00022 -0.00020 -0.00016 -0.00016 -0.00014 -0.00010 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 -0.00004 -0.00054 0.00002 0.00015 -0.00021 -0.00006 -0.00004 -0.00003 -0.00003 0.00002 0.00005 -0.00007 -0.00001 -0.00004 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00002 0.00003 -0.00003 -0.00008 -0.00015 0.00016 0.00016 -0.00008 -0.00003 0.00005 0.00015 -0.00006 0.00011 0.00001 -0.00006 0.00010 -0.00004 0.00004 0.00004 0.00005 -0.00013 0.00003 -0.00003 -0.00014 0.00005 -0.00003 -0.00002 0.00012 0.00004 -0.00014 -0.00003 0.00006 0.00011 0.00000 0.00000 0.00000 0.00009 -0.00008 0.00000 0.00002 -0.00002 0.00010 -0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00008 -0.00007 -0.00013 -0.00002 -0.00006 0.00017 0.00004 0.00000 0.00003 0.00007 0.00004 -0.00002 -0.00007 -0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00040 -0.00037 -0.00035 -0.00039 -0.00037 -0.00035 -0.00043 -0.00040 -0.00038 -0.00041 -0.00036 -0.00038 0.00028 -0.00025 0.00018 -0.00035 0.00018 -0.00036 -0.00007 -0.00006 -0.00005 -0.00004 -0.00018 -0.00017 0.00033 0.00037 0.00038 0.00004 -0.00008 -0.00003 -0.00027 -0.00038 -0.00036 0.00027 0.00015 0.00017 0.00113 0.00119 0.00117 0.00060 0.00065 0.00063 -0.00031 -0.00036 -0.00030 -0.00029 -0.00033 -0.00027 0.00015 0.00024 0.00018 0.00016 0.00025 0.00020 0.00026 0.00035 0.00029 -0.00008 -0.00003 -0.00011 -0.00013 -0.00007 -0.00015 -0.00003 0.00002 -0.00006 0.00005 0.00006 0.00011 -0.00006 -0.00006 0.00000 -0.00005 -0.00004 0.00001 -0.00015 -0.00015 -0.00002 -0.00013 -0.00014 0.00000 -0.00014 -0.00015 -0.00001 0.00014 0.00013 0.00013 0.00004 0.00003 0.00004 0.00017 0.00016 0.00016 3.58097 3.59062 3.05304 3.07906 3.65545 3.30205 3.00564 3.27830 3.30493 2.82388 2.79114 2.80729 2.79219 2.79393 1.93227 2.92398 2.09874 2.08624 2.91024 2.08979 2.09382 2.08242 2.09608 2.90487 2.08875 2.08579 2.92040 2.09169 2.08596 2.08045 2.07798 2.09277 2.08816 2.88043 2.08086 2.07985 2.08976 2.08443 2.08432 1.93770 1.87125 1.66402 2.08283 1.92174 1.93991 2.00309 1.83892 1.73226 1.95987 2.05776 1.84569 2.03166 1.97177 2.07660 2.10342 2.09760 2.09194 2.02449 2.04611 1.95780 1.92710 1.87744 1.90942 1.92646 1.86313 1.95702 1.91584 1.90585 1.90941 1.88987 1.88428 1.95851 1.80884 1.90150 1.95228 1.92899 1.90963 1.93465 1.89847 1.90750 1.94268 1.89564 1.88398 1.92261 1.93360 1.91541 1.89902 1.92882 1.86360 1.90587 1.83892 1.85054 1.96964 1.94854 1.94273 1.89117 1.91381 1.89996 1.88896 1.95396 1.91563 1.91467 1.78712 1.78818 1.99893 2.01098 1.93751 1.89190 1.95408 1.94474 1.88380 1.88560 1.90149 1.84673 -0.45635 -2.44776 -2.91478 -0.78513 1.22408 -0.91284 1.21681 -3.05717 1.43483 -2.71871 -0.70950 -2.79125 -0.62605 1.28101 0.59638 -2.43224 2.78863 -0.23999 -1.22783 2.02673 -3.00271 0.66057 1.10735 -1.51256 -1.10109 2.56219 0.91232 3.02168 -1.22962 2.27786 0.21950 -1.87641 -0.83161 1.30303 -2.95333 2.19739 -1.95115 0.07568 1.63675 -2.50505 -0.45203 -1.39051 0.75088 2.80389 1.75991 -0.34219 -2.39581 -1.90964 2.27145 0.21783 1.05181 -1.07431 -3.13681 -1.09285 3.06422 1.00172 -3.13800 1.01907 -1.04342 -1.10628 -3.13073 1.02004 1.02351 -1.00094 -3.13336 3.07305 1.04860 -1.08382 3.05464 1.01578 -1.18795 0.93911 -1.09975 2.97971 -1.13268 3.11165 0.90792 -2.99898 -0.92484 1.18870 -0.87619 1.19795 -2.97170 1.16470 -3.04434 -0.93080 3.10540 -1.10175 1.03275 1.10772 -3.09943 -0.96493 -1.17145 0.90459 3.03909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000010 0.003446 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.088562e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 3 3 3 3 4 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 16 6 7 8 18 4 5 9 10 13 17 11 14 15 28 12 20 21 13 22 23 24 25 16 26 27 17 29 30 31 32 33 34 19 35 36 37 38 39 1.895 1.9004 1.6156 1.6293 1.9345 1.7474 1.5905 1.7348 1.7489 1.4943 1.477 1.4856 1.4776 1.4785 1.0225 1.5473 1.1106 1.104 1.54 1.1059 1.108 1.102 1.1092 1.5372 1.1053 1.1038 1.5454 1.1069 1.1038 1.1009 1.0996 1.1074 1.105 1.5243 1.1011 1.1006 1.1059 1.103 1.103 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 6 6 7 7 8 4 4 4 5 5 9 3 2 3 3 11 3 3 15 9 9 9 12 12 20 11 11 11 13 13 22 4 4 4 12 12 24 9 9 9 16 16 26 10 10 10 17 17 29 1 1 1 14 14 31 6 6 6 15 15 33 2 2 2 19 19 35 18 18 18 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 6 9 9 9 10 10 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 18 8 18 18 5 9 10 9 10 10 13 17 11 14 14 15 28 28 12 20 21 20 21 21 13 22 23 22 23 23 12 24 25 24 25 25 16 26 27 26 27 27 17 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 111.0224 107.2123 95.3417 119.3388 110.1056 111.1506 114.7733 105.3708 99.2424 112.2831 117.9053 105.752 116.4026 112.9657 118.9839 120.5108 120.1834 119.8626 115.989 117.2357 112.1713 110.412 107.5667 109.4092 110.3765 106.7509 112.1373 109.7666 109.1989 109.4026 108.2746 107.9592 112.2223 103.6407 108.9445 111.8508 110.523 109.4137 110.8473 108.7692 109.2966 111.3078 108.6113 107.9451 110.1514 110.7899 109.748 108.8056 110.5138 106.7768 109.1978 105.3622 106.0279 112.8533 111.6387 111.3143 108.3636 109.6544 108.8632 108.2196 111.9515 109.7577 109.7009 102.3907 102.453 114.5315 115.2246 111.0123 108.3979 111.9616 111.4235 107.934 108.0375 108.9477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 18 6 6 6 7 7 7 8 8 8 5 9 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 2 2 2 3 3 3 14 14 14 3 3 3 11 11 11 3 3 3 28 28 28 9 9 9 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 9 9 9 26 26 26 27 27 27 10 10 10 29 29 29 30 30 30 2 2 2 35 35 35 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 17 17 17 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 17 17 17 19 35 36 19 35 36 19 35 36 13 13 13 11 14 11 14 11 14 15 28 15 28 15 28 12 24 25 15 33 34 12 20 21 12 20 21 16 26 27 16 26 27 17 29 30 17 29 30 13 22 23 13 22 23 13 22 23 4 24 25 4 24 25 4 24 25 1 31 32 1 31 32 1 31 32 6 33 34 6 33 34 6 33 34 37 38 39 37 38 39 37 38 105.811 -26.1463 -140.2476 -166.9817 -44.9634 70.1544 -52.2794 69.739 -175.1432 82.2343 -155.7473 -40.6295 -159.9031 -35.8491 73.4184 34.154 -139.3428 159.7662 -13.7306 -70.3596 116.1436 -172.0386 37.851 63.4495 -86.6609 -63.0773 146.8123 52.2531 173.1083 -70.4736 130.5099 12.5811 -107.5084 -47.6325 74.6799 -169.1923 125.8862 -111.8014 4.3263 93.7142 -143.5965 -25.9663 -79.7045 42.9847 160.6149 100.8534 -19.5853 -137.2527 -109.3979 130.1634 12.496 60.2555 -61.5672 -179.7364 -62.625 175.5523 57.3831 -179.8087 58.3687 -59.8005 -63.3802 -179.3759 58.4499 58.6502 -57.3454 -179.5196 176.0746 60.0789 -62.0953 175.0148 58.1963 -68.0706 53.8105 -63.0079 170.7251 -64.8951 178.2864 52.0194 -171.8206 -52.9807 68.1083 -50.1945 68.6454 -170.2656 66.7406 -174.4195 -53.3305 177.9187 -63.1327 59.165 63.4654 -177.5861 -55.2884 -67.1285 51.82 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:19,18,12,16,15,11,14,13,17,1,10,9,5,7,8,4,6,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s1s14;s6s15;s2;s18;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.827417 0.000000 4.969241 5.366980 0.000000 6.377632 6.589984 1.657787 0.000000 4.673043 6.117355 1.480343 2.634918 0.000000 4.644729 1.695290 4.268617 5.629248 4.879904 0.000000 6.219669 1.434720 6.437476 7.547472 7.271241 2.528433 0.000000 4.653825 1.446959 4.866527 5.882404 5.803311 2.483378 2.489981 0.000000 4.027242 4.452731 1.738558 2.692399 2.703790 3.866012 5.668985 3.628224 0.000000 5.861510 4.839833 1.772304 2.617843 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3.701854 2.116444 3.800504 3.458650 4.562130 5.032225 1.103752 3.746891 2.159683 4.183739 4.958491 5.902990 3.987867 3.619889 4.566020 5.502065 5.979772 5.389265 1.786543 0.000000 7.518937 5.900457 2.381486 2.730323 3.364758 4.425387 6.964348 5.692019 3.649523 1.022517 4.129393 4.357881 3.350852 4.837162 2.148319 5.911070 3.154723 6.853560 8.283505 3.846462 5.188124 5.042983 5.090759 4.102755 2.890109 5.392138 4.749345 0.000000 5.981086 3.869941 2.816646 4.402870 3.110303 2.605280 5.293182 3.855098 3.242939 2.138432 4.281855 5.333975 5.113181 3.555410 1.106874 4.951700 2.171698 4.229794 5.675893 4.086250 4.943754 5.854293 6.176033 6.127195 4.899739 3.845948 2.997868 2.929753 0.000000 7.687759 4.555811 3.620071 4.749020 4.157209 2.763596 5.625982 4.925653 4.415839 2.123049 5.126543 5.935722 5.342718 5.108553 1.103845 6.490021 2.191426 5.123558 6.635557 4.652256 5.960850 6.643880 6.648335 6.257068 4.822937 5.377961 4.696943 2.332674 1.774538 0.000000 2.430721 6.557159 4.073161 4.573941 4.382331 6.878993 7.799587 5.034211 2.768121 5.500471 3.043989 3.513393 4.662343 2.211231 6.030868 1.100928 6.116106 7.285001 7.887278 4.079207 2.593581 2.929202 4.188481 5.295050 5.410541 2.596385 3.100563 6.304570 5.677134 7.096869 0.000000 2.439427 6.929476 3.426688 4.152805 3.092685 6.893776 8.375513 5.632943 2.826803 5.065051 3.795412 4.180292 4.814021 2.195165 5.622706 1.099614 6.149870 7.341812 8.129363 4.786323 3.814995 3.587785 5.132103 5.427219 5.613427 3.111030 2.467741 5.806211 5.094674 6.571456 1.816936 0.000000 6.071006 2.701898 3.377826 4.467417 4.524301 2.123260 3.774691 2.323795 2.786764 2.653251 2.891147 4.178451 4.384482 3.431885 2.164466 4.892854 1.107445 4.160438 5.345515 2.187888 3.387337 4.982129 4.657630 5.470355 3.947343 3.196985 3.630907 3.488150 2.541122 3.087331 5.177101 5.441723 0.000000 7.827028 3.448218 4.260137 5.057491 5.438204 2.111363 4.032554 3.786622 4.256123 2.829543 4.236333 5.168774 4.924273 5.121619 2.210441 6.566465 1.105005 4.875837 6.165217 3.322197 4.910875 6.124385 5.513819 5.895248 4.138113 4.995962 5.188867 3.207824 3.102521 2.520740 6.846823 6.981945 1.809645 0.000000 7.631363 2.422590 6.866754 8.431111 7.146331 2.714534 3.124117 3.749118 6.430375 6.118350 7.035467 8.490307 8.737903 6.089120 4.716260 7.486186 4.133957 1.101142 2.220268 6.555240 7.149949 9.089612 9.029382 9.831228 8.346009 5.557981 5.622366 6.852522 4.308936 4.869600 8.131940 8.068428 4.490346 4.807244 0.000000 5.863017 2.423191 5.835544 7.492351 5.943704 2.978421 3.760791 2.932783 5.227795 5.531759 6.017923 7.500308 7.901027 4.589869 4.327149 5.872622 3.986432 1.100611 2.228131 5.798485 6.033662 7.926560 8.145410 8.993014 7.726458 4.079370 4.059283 6.418280 3.615459 4.798557 6.588471 6.460095 4.001905 4.943833 1.814657 0.000000 7.441927 3.823017 8.396424 10.023172 8.489428 4.964937 4.296864 4.580779 7.607151 8.069113 8.212388 9.749148 10.310990 6.814868 6.810995 7.911264 6.222497 2.147150 1.105854 7.940758 8.006868 10.163501 10.264262 11.408382 10.100577 6.090502 6.389096 8.935326 6.183913 7.167990 8.532882 8.615951 6.221744 7.004121 2.568355 2.601299 0.000000 6.330971 3.062994 7.667637 9.180693 7.953831 4.672267 3.591442 3.317569 6.580582 7.518292 6.986607 8.530631 9.290629 5.754879 6.455527 6.775799 5.672392 2.190338 1.103031 6.763224 6.613681 8.915429 8.951301 10.370681 9.141068 4.857627 5.585596 8.458693 5.901966 7.052190 7.235011 7.624753 5.374394 6.460405 3.135085 2.562535 1.786279 0.000000 7.967958 3.017747 8.442300 9.919794 8.860924 4.477620 2.867640 4.006749 7.528456 7.924089 7.828954 9.360979 9.963412 6.971535 6.692417 8.177017 5.738272 2.183588 1.102977 7.369087 7.592637 9.913574 9.706769 11.056074 9.621170 6.110842 6.777384 8.757853 6.326040 7.076763 8.621650 8.994305 5.701722 6.315304 2.563447 3.133859 1.787407 1.795360 0.000000 0.3132037 0.1745701 0.1352747 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= 244 244 244 245 245 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 66886 LenC2= 11810 LenP2D= 35302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.26D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2037.56076543711 -2037.42770837795 0.133057059158 -2038.04323691857 -0.615528540618 -2038.06340161114 -0.020164692573 -2038.35720937588 -0.293807764732 -2038.36584989468 -0.008640518801 -2038.37047982275 -0.004629928073 -2038.37139079048 -0.000910967732 -2038.37143120010 -0.000040409614 -2038.37143739711 -0.000006197009 -2038.37136932025 0.000068076852 -2038.37136977210 -0.000000451846 -2038.37137006779 -0.000000295686 -2038.37137047609 -0.000000408307 -2038.37137053930 -0.000000063208 -2038.37137054180 -0.000000002497 -2038.37137054239 -0.000000000591 -2038.37137054246 -0.000000000073 -2038.37137054257 -0.000000000104 -2038.37137054 19 2.033345378085e+03 -9.254164419068e+03 2.961793853934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.97312982e-01 -5.31212758e-01 8.91983940e-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 39 17 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025205785 0.024667939 -0.007997447 -0.011106301 0.047289229 -0.113676454 0.035509560 -0.040944552 0.064768500 -0.020795713 -0.004184853 -0.001716496 -0.018658187 0.053790324 -0.104941605 -0.002197359 -0.000556916 -0.052991061 0.148812640 -0.117123415 0.066954337 -0.135084894 0.045687894 0.121397322 0.017261134 -0.005394706 0.012414681 0.001794801 -0.007492932 -0.014676433 -0.000669948 0.006253111 0.011914028 -0.003271089 0.004077117 0.009605038 -0.020410321 -0.015839231 0.018221242 -0.000136080 0.007881794 0.001059240 0.003784742 -0.005870234 0.003057233 -0.025047840 -0.014445483 -0.002843166 0.000779574 -0.011996510 0.000115083 0.021424418 0.062343496 -0.047030996 0.010570459 0.007134569 0.009430392 -0.008332960 0.003806320 -0.000111197 -0.003040915 -0.003271412 -0.006870787 0.003598913 -0.002646680 -0.002454977 0.000946714 -0.003250279 -0.001213597 0.005787278 -0.001186608 0.005713145 0.001852470 0.001220647 0.002376087 -0.008559844 -0.004578503 -0.007884257 -0.006148321 0.003968535 0.002321432 -0.004512222 0.006971760 0.005810026 -0.004377259 -0.004661953 0.004844922 -0.004172948 0.002131326 0.004073222 0.003606207 -0.002514352 0.001263066 0.003757516 -0.000274182 0.007431811 0.001983189 -0.003829257 -0.008516540 -0.003037561 -0.003797711 0.001978935 -0.003053978 -0.009272895 0.009908313 -0.001232611 -0.011811236 0.008402814 -0.001399508 0.000481968 -0.003514806 -0.002298032 -0.000354624 0.002746715 0.000868487 -0.002407505 0.000632237 0.148812640 0.033072641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2038.48630241096 -2038.48631632360 -0.000013912638 -2038.48631266323 0.000003660371 -2038.48631659331 -0.000003930079 -2038.48631668292 -0.000000089609 -2038.48631670976 -0.000000026846 -2038.48631671451 -0.000000004744 -2038.48631671566 -0.000000001153 -2038.48631671586 -0.000000000202 -2038.48631671577 0.000000000093 -2038.48631672 10 2.031117339053e+03 -8.951860418442e+03 2.812650795278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.680422 -88.314465 -76.499275 -18.810571 -18.795685 -18.793158 -18.788485 -18.736342 -14.025656 -14.020464 -9.982789 -9.967810 -9.959981 -9.954000 -9.952072 -9.949772 -9.943716 -9.931094 -9.921060 -9.159052 -7.905857 -6.984663 -6.971350 -6.971033 -6.469236 -5.925852 -5.924349 -5.922574 -4.686189 -4.684995 -4.684641 -1.003752 -0.953805 -0.927102 -0.905764 -0.887109 -0.847522 -0.833160 -0.762756 -0.761920 -0.726799 -0.690336 -0.670314 -0.649402 -0.623577 -0.594493 -0.581154 -0.564349 -0.562045 -0.520466 -0.494686 -0.476710 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16.532641 16.567070 25.462543 29.671544 34.759047 57.410834 57.408559 57.408986 57.409751 57.396919 57.380857 57.380171 57.380507 57.378600 80.072176 80.073706 105.856951 105.856359 105.847298 105.845926 105.846558 431.510976 495.205803 561.709740 2.031117339053D+03 PT16087.800S 2017-11-21T22:24:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.051715 1.227264 1.350449 -0.475675 -0.605081 -0.480016 -0.535908 -0.572807 -0.465761 -0.671436 -0.341350 -0.382198 -0.320471 -0.316750 -0.397830 -0.624553 -0.220217 -0.574364 -0.657416 0.217078 0.246200 0.232727 0.209905 0.231713 0.216013 0.264502 0.255860 0.323645 0.258735 0.245087 0.269576 0.322045 0.239076 0.247320 0.288470 0.297636 0.246417 0.247700 0.256131 0.00000 -18.79316 -18.78848 -18.73634 -14.02566 -14.02046 -9.98279 -9.96781 -9.95998 -9.95400 -9.95207 -9.94977 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68042 -88.31447 -76.49928 -18.81057 -18.79568 -18.79316 -18.78848 -18.73634 -14.02566 -14.02046 -9.98279 -9.96781 -9.95998 -9.95400 -9.95207 -9.94977 -9.94372 -9.93109 -9.92106 -9.15905 -7.90586 -6.98466 -6.97135 -6.97103 -6.46924 -5.92585 -5.92435 -5.92257 -4.68619 -4.68500 -4.68464 -1.00375 -0.95381 -0.92710 -0.90576 -0.88711 -0.84752 -0.83316 -0.76276 -0.76192 -0.72680 -0.69034 -0.67031 -0.64940 -0.62358 -0.59449 -0.58115 -0.56435 -0.56204 -0.52047 -0.49469 -0.47671 -0.46670 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0.55792 -0.16549 -0.71202 -0.45308 -0.13507 -0.18040 0.32386 -0.02501 -0.56113 0.21246 -0.47488 -0.22650 0.17306 1.80352 -0.67290 0.57012 0.12326 0.32540 -0.98771 -0.06825 0.14134 0.18954 -0.14732 0.28643 0.06389 0.11281 -0.19185 0.11628 0.06828 0.03224 -0.04346 0.05629 0.15572 -0.28631 0.02878 -0.04691 -0.00315 -0.00066 0.00490 0.00581 0.14744 -0.02432 0.04816 -0.00077 -0.00103 0.00198 0.00786 -0.00691 -0.00277 0.00899 -0.10865 0.01777 -0.00143 0.00236 -0.10651 -0.06734 -0.01123 0.00050 0.00054 0.00242 -0.02448 -0.01346 -0.00281 0.00058 -0.00110 0.00139 -0.00158 -0.00052 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 P 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 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 39 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 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 P 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|39 H 1S|2S 0.74383 1.22405 0.97388 1.01250 1.08009 0.92901 1.79966 1.78504 1.80277 0.22808 0.22915 0.22785 0.87818 0.69286 0.91790 0.92817 0.64168 0.97985 0.74111 1.22726 0.97859 1.00501 1.17103 0.54050 1.79643 1.79642 1.79636 0.20877 0.20988 0.20937 0.69579 0.68214 0.68756 0.33581 0.46976 0.41262 0.74221 1.22738 0.95356 1.02749 1.01510 0.25469 1.82832 1.83001 1.83195 0.16612 0.16551 0.16439 0.53888 0.56320 0.59239 0.33693 0.23716 0.16654 1.13247 0.85931 0.94177 0.95313 1.11769 1.24807 1.02291 0.41652 0.47277 0.31505 1.13272 0.85904 0.96637 1.00677 1.17277 1.13701 1.00498 0.48630 0.44878 0.37926 1.13269 0.85907 0.96481 0.95814 1.06169 1.11773 1.12598 0.32468 0.40824 0.45237 1.13290 0.85886 0.98441 1.01902 1.06929 1.15081 1.03133 0.41350 0.46326 0.38144 1.13286 0.85892 0.97773 1.02558 0.94848 1.08091 1.22878 0.34778 0.44617 0.49476 1.15919 0.83124 0.79451 0.78580 1.20048 0.95526 0.91469 0.50284 0.21085 0.17742 1.15923 0.83124 0.80547 0.80727 0.91364 0.95247 1.21964 0.19112 0.25663 0.56750 1.17434 0.81424 0.73293 0.63135 0.89697 0.94789 0.77769 0.09146 0.20311 0.06431 1.17427 0.81425 0.72527 0.61886 0.87729 0.88900 0.90509 0.09848 0.10987 0.16127 1.17446 0.81417 0.74721 0.61897 0.97544 0.90967 0.68197 0.21158 0.11284 0.05170 1.17435 0.81425 0.73683 0.61124 0.89323 0.75045 0.98138 0.11377 0.01778 0.23289 1.17434 0.81427 0.73582 0.61773 0.76039 0.96669 0.89699 0.03689 0.24136 0.10139 1.17452 0.81405 0.73999 0.76220 0.90249 0.69407 0.97548 0.15337 0.06863 0.27338 1.17445 0.81415 0.75237 0.60456 0.70712 0.95011 0.92172 0.02783 0.17887 0.11092 1.17444 0.81408 0.73938 0.73617 0.89547 0.89395 0.82067 0.16466 0.14467 0.12798 1.17419 0.81443 0.72402 0.68934 0.90972 0.88988 0.92701 0.16651 0.14081 0.19077 0.51388 0.26140 0.51356 0.24357 0.50964 0.25864 0.50861 0.28230 0.51436 0.24735 0.51274 0.28175 0.50851 0.21506 0.51023 0.23552 0.48890 0.17266 0.51157 0.25021 0.51410 0.23994 0.51267 0.23465 0.50774 0.19701 0.50690 0.23234 0.51418 0.26218 0.50365 0.20799 0.50444 0.21504 0.50316 0.25476 0.50597 0.24358 0.50409 0.23559 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.074547 1.035608 1.358163 -0.479689 -0.593983 -0.405402 -0.504823 -0.541964 -0.532269 -0.704223 -0.334290 -0.373651 -0.298001 -0.326182 -0.345882 -0.558171 -0.242115 -0.511477 -0.626675 0.224723 0.242865 0.231715 0.209094 0.238293 0.205512 0.276429 0.254258 0.338440 0.238218 0.245963 0.252677 0.295250 0.260754 0.223642 0.288364 0.280526 0.242081 0.250450 0.260319 0.00000 8.70014685e-01 -9.54639088e-01 6.99100840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2114 -2.4265 1.7769 3.7330 -127.6824 -137.6935 -152.9170 17.7843 -30.5832 2.2709 11.7486 1.7374 -13.4860 17.7843 -30.5832 2.2709 71.6950 -71.8968 35.7010 14.4443 72.3013 5.9813 -2.2697 4.7873 -0.3171 18.9611 -5814.8035 -3182.0481 -1417.3993 193.2103 -782.2726 60.0008 36.0354 -590.7680 -18.0546 -1529.7828 -1406.8042 -696.2420 -20.0543 -169.6133 -12.3281 0 -2038.4863167 4.483E-9 1.529E-5 8.7347742,1.2917503,-10.0265245,13.2221622,-22.7378962,1.6883429 C01 [X(C9H20Cl1N2O5P1S1)] 0.8700147 -0.9546391 0.6991008 @ -0.000001323 -0.000001087 -0.000001331 0.000012380 -0.000065738 -0.000048369 0.000056978 0.000014805 0.000008612 -0.000042186 0.000004874 -0.000002944 -0.000005201 -0.000005589 -0.000008200 0.000020310 0.000058922 0.000050484 -0.000006498 -0.000001094 -0.000019393 -0.000029668 0.000020786 0.000002627 -0.000039839 -0.000025541 0.000002823 0.000001589 0.000006311 -0.000009049 0.000019124 0.000010082 -0.000025951 -0.000015841 0.000000878 0.000006445 0.000010577 -0.000012402 0.000028274 0.000014348 0.000006113 0.000004384 0.000010306 0.000001444 -0.000000952 0.000005898 -0.000004903 -0.000001600 -0.000019149 0.000001686 -0.000001209 0.000001178 0.000007229 -0.000002977 -0.000007618 -0.000004202 -0.000010109 -0.000001836 -0.000004333 0.000006593 0.000000627 0.000000579 0.000005662 0.000002633 -0.000003309 0.000001318 0.000006955 0.000004255 0.000004832 0.000003340 -0.000004343 -0.000002155 0.000002825 0.000000629 0.000004901 0.000004415 0.000003449 0.000002824 -0.000005887 -0.000005724 0.000000909 0.000002500 -0.000004785 0.000007197 -0.000007030 -0.000003151 0.000000820 -0.000001557 0.000000059 -0.000002169 -0.000000007 -0.000003580 -0.000000830 -0.000006411 0.000001559 0.000003832 0.000004735 0.000000334 0.000010329 0.000004591 -0.000001171 0.000006531 0.000001125 0.000000151 -0.000001409 0.000001730 -0.000002806 -0.000006240 0.000000043 0.000002548 -0.000004833 -0.000000374 0.000002762 -0.000004092 0.000002215 0.000004300 -0.000005585 314.5984609999999 AuxInfo=1/0/N:19,18,12,16,15,11,14,13,17,1,10,9,5,7,8,4,6,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s1s14;s6s15;s2;s18;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000216850 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C9H20ClN2O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.5984609999999 0 1 AuxInfo=1/0/N:19,18,12,16,15,11,14,13,17,1,10,9,5,7,8,4,6,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s1s14;s6s15;s2;s18;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18988.inp" -scrdir="/scratch/" chk=000216850-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216850 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000646 0.000109 0.077576 0.027205 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.675827e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2069.6059299282 254 572 254 88 88 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:19,18,12,16,15,11,14,13,17,1,10,9,5,7,8,4,6,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s1s14;s6s15;s2;s18;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.623122 0.000000 5.280342 5.716145 0.000000 6.313962 7.058458 1.747402 0.000000 4.991374 6.443046 1.590535 2.812906 0.000000 7.188061 1.900359 4.838777 6.160137 5.571908 0.000000 7.990199 1.615588 7.061853 8.233715 7.937611 2.902455 0.000000 5.264855 1.629292 4.940334 6.205923 5.728883 2.845766 2.800749 0.000000 4.153126 4.879306 1.734817 2.769485 2.762598 4.584786 6.189463 3.723794 0.000000 6.605652 5.070797 1.748909 2.663414 2.862206 3.754198 6.246122 4.750202 2.777695 0.000000 4.926612 5.083208 2.777449 3.068820 4.098049 4.980997 6.098578 3.830575 1.485588 3.410768 0.000000 5.763239 6.563539 3.145516 2.519000 4.463375 6.275294 7.501958 5.365652 2.517135 3.940713 1.547287 0.000000 6.740942 7.026491 2.758379 1.494319 4.121154 6.313966 7.987723 6.092981 3.034281 3.271638 2.561566 1.540024 0.000000 2.805300 4.749708 2.792055 4.050331 3.111727 4.846719 6.181731 3.459233 1.477567 3.886148 2.568538 3.706682 4.441838 0.000000 6.700893 3.983186 2.796370 4.080222 3.526766 2.451117 5.196174 4.048990 3.351316 1.478506 4.083397 5.005167 4.607162 4.054407 0.000000 1.894988 6.173984 3.607909 4.460365 3.622414 6.382744 7.556562 4.768845 2.482499 5.062085 3.276395 3.958334 4.857795 1.537198 5.461742 0.000000 6.871690 2.825451 3.679423 4.804196 4.698700 1.476986 3.818588 3.037448 3.561997 2.479627 3.838668 4.974574 4.881616 4.223318 1.545405 5.721016 0.000000 6.705184 1.934494 6.519538 8.097268 6.812413 2.835155 2.915661 2.944719 5.848061 6.010314 6.429887 7.937552 8.355955 5.345351 4.731991 6.675722 4.079833 0.000000 7.060780 2.837894 7.771468 9.326161 8.047351 4.221631 3.274017 3.605221 6.880267 7.403888 7.346795 8.890378 9.493240 6.191310 6.193175 7.355797 5.426654 1.524251 0.000000 5.767231 4.494002 3.148817 3.486005 4.610516 4.303166 5.340510 3.462126 2.142719 3.172839 1.110594 2.183944 2.826899 3.247249 3.671251 4.233256 3.110661 6.047804 7.011811 0.000000 4.452758 5.085289 3.690661 4.064793 4.817349 5.383371 6.029329 3.625298 2.101370 4.406238 1.103988 2.191444 3.516911 2.572991 4.882130 3.050419 4.451506 6.410648 7.121335 1.777344 0.000000 5.288006 7.241471 3.428953 2.759297 4.439947 7.044305 8.277113 5.923467 2.787870 4.604618 2.185040 1.105872 2.173973 3.688932 5.690748 3.499876 5.807630 8.465789 9.359722 3.098330 2.518044 0.000000 6.503250 6.933922 4.186373 3.455414 5.558876 6.770267 7.669138 5.742029 3.461040 4.744319 2.179294 1.108002 2.160895 4.574966 5.745793 4.801574 5.482699 8.468318 9.338997 2.492426 2.519593 1.790599 0.000000 7.475389 8.116136 3.651236 2.055244 4.832356 7.380909 9.036002 7.167553 4.038662 4.205711 3.528337 2.202110 1.101975 5.380773 5.604334 5.587152 5.932467 9.457622 10.590584 3.836438 4.369446 2.520682 2.521614 0.000000 7.385106 6.621070 3.062216 2.130619 4.563592 5.776266 7.444592 5.886971 3.387274 2.939813 2.808041 2.190828 1.109201 4.860225 4.188853 5.548614 4.306193 8.063571 9.246157 2.619199 3.818520 3.099506 2.518875 1.804781 0.000000 2.941178 4.023513 3.634904 4.869833 4.119893 4.515799 5.372717 2.578178 2.110892 4.395777 2.726729 4.102778 5.018094 1.105305 4.309664 2.195332 4.098936 4.704322 5.386231 3.188147 2.407529 4.218628 4.779160 6.001570 5.293266 0.000000 3.003579 4.715268 2.816839 4.357589 2.670660 4.625978 6.268971 3.701853 2.116445 3.800504 3.458650 4.562130 5.032225 1.103751 3.746891 2.159682 4.183738 4.958491 5.902990 3.987867 3.619888 4.566020 5.502065 5.979772 5.389265 1.786543 0.000000 7.518937 5.900457 2.381486 2.730323 3.364758 4.425387 6.964349 5.692019 3.649523 1.022518 4.129394 4.357881 3.350852 4.837162 2.148320 5.911070 3.154723 6.853561 8.283506 3.846462 5.188124 5.042983 5.090760 4.102754 2.890108 5.392138 4.749346 0.000000 5.981086 3.869941 2.816647 4.402870 3.110304 2.605280 5.293182 3.855098 3.242940 2.138432 4.281855 5.333976 5.113181 3.555410 1.106874 4.951700 2.171698 4.229794 5.675893 4.086250 4.943753 5.854293 6.176033 6.127195 4.899739 3.845948 2.997868 2.929754 0.000000 7.687759 4.555811 3.620071 4.749020 4.157209 2.763596 5.625982 4.925653 4.415839 2.123048 5.126543 5.935722 5.342718 5.108552 1.103844 6.490020 2.191425 5.123559 6.635557 4.652256 5.960850 6.643879 6.648334 6.257067 4.822936 5.377961 4.696943 2.332674 1.774538 0.000000 2.430721 6.557159 4.073162 4.573941 4.382331 6.878992 7.799587 5.034211 2.768121 5.500471 3.043988 3.513392 4.662343 2.211232 6.030869 1.100928 6.116106 7.285001 7.887279 4.079207 2.593581 2.929202 4.188481 5.295049 5.410541 2.596385 3.100563 6.304570 5.677134 7.096869 0.000000 2.439426 6.929476 3.426688 4.152805 3.092685 6.893775 8.375513 5.632943 2.826803 5.065051 3.795412 4.180293 4.814022 2.195165 5.622706 1.099614 6.149870 7.341812 8.129363 4.786324 3.814994 3.587786 5.132103 5.427220 5.613427 3.111030 2.467741 5.806211 5.094674 6.571456 1.816936 0.000000 6.071006 2.701899 3.377827 4.467417 4.524301 2.123260 3.774691 2.323796 2.786765 2.653251 2.891148 4.178451 4.384482 3.431885 2.164466 4.892854 1.107445 4.160439 5.345515 2.187888 3.387337 4.982129 4.657630 5.470355 3.947342 3.196985 3.630907 3.488150 2.541122 3.087330 5.177101 5.441724 0.000000 7.827028 3.448218 4.260137 5.057492 5.438204 2.111362 4.032553 3.786621 4.256123 2.829544 4.236333 5.168774 4.924273 5.121619 2.210441 6.566465 1.105004 4.875837 6.165217 3.322197 4.910875 6.124385 5.513819 5.895248 4.138113 4.995962 5.188867 3.207825 3.102521 2.520740 6.846823 6.981945 1.809645 0.000000 7.631363 2.422590 6.866754 8.431111 7.146331 2.714533 3.124118 3.749118 6.430376 6.118349 7.035468 8.490307 8.737902 6.089120 4.716260 7.486187 4.133957 1.101142 2.220269 6.555241 7.149949 9.089611 9.029382 9.831228 8.346008 5.557982 5.622366 6.852522 4.308935 4.869600 8.131940 8.068428 4.490346 4.807244 0.000000 5.863017 2.423191 5.835545 7.492351 5.943704 2.978420 3.760791 2.932783 5.227795 5.531759 6.017923 7.500308 7.901026 4.589868 4.327149 5.872621 3.986432 1.100611 2.228132 5.798486 6.033661 7.926560 8.145409 8.993013 7.726457 4.079370 4.059283 6.418280 3.615458 4.798557 6.588471 6.460094 4.001905 4.943833 1.814657 0.000000 7.441927 3.823017 8.396425 10.023173 8.489428 4.964937 4.296865 4.580780 7.607151 8.069114 8.212388 9.749149 10.310990 6.814868 6.810995 7.911264 6.222497 2.147149 1.105855 7.940759 8.006867 10.163501 10.264262 11.408382 10.100577 6.090502 6.389096 8.935327 6.183913 7.167991 8.532882 8.615950 6.221745 7.004121 2.568356 2.601299 0.000000 6.330970 3.062993 7.667637 9.180693 7.953830 4.672267 3.591442 3.317569 6.580582 7.518292 6.986607 8.530631 9.290629 5.754879 6.455527 6.775798 5.672392 2.190338 1.103032 6.763225 6.613680 8.915429 8.951300 10.370681 9.141068 4.857627 5.585596 8.458693 5.901965 7.052190 7.235011 7.624752 5.374394 6.460405 3.135085 2.562535 1.786279 0.000000 7.967958 3.017747 8.442300 9.919795 8.860924 4.477620 2.867641 4.006749 7.528456 7.924089 7.828954 9.360979 9.963411 6.971534 6.692417 8.177017 5.738272 2.183588 1.102976 7.369088 7.592636 9.913574 9.706769 11.056073 9.621169 6.110842 6.777383 8.757854 6.326040 7.076763 8.621650 8.994305 5.701722 6.315304 2.563448 3.133859 1.787407 1.795360 0.000000 C9H20ClN2O5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:19,18,12,16,15,11,14,13,17,1,10,9,5,7,8,4,6,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s1s14;s6s15;s2;s18;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3132037 0.1745701 0.1352747 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= 13861 NPrTT= 66886 LenC2= 11810 LenP2D= 35302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.26D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 242 242 243 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2037.61248297798 -2037.78323777749 -0.170754799508 -2034.74854581917 3.034691958321 -2037.89179910508 -3.143253285910 -2036.70793885619 1.183860248890 -2038.42674465447 -1.718805798280 -2038.39282611506 0.033918539413 -2038.25389103856 0.138935076503 -2038.47454957533 -0.220658536778 -2038.48573582399 -0.011186248657 -2038.48606226934 -0.000326445350 -2038.48616613374 -0.000103864402 -2038.48621994324 -0.000053809494 -2038.48624634963 -0.000026406389 -2038.48626098835 -0.000014638720 -2038.48635556868 -0.000094580338 -2038.48635337036 0.000002198321 -2038.48635601881 -0.000002648450 -2038.48635607824 -0.000000059424 -2038.48635633886 -0.000000260622 -2038.48635636456 -0.000000025704 -2038.48635636602 -0.000000001455 -2038.48635636643 -0.000000000411 -2038.48635636658 -0.000000000154 -2038.48635636665 -0.000000000070 -2038.48635637 25 2.031117165149e+03 -8.951859829893e+03 2.812650378448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712451. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.53D+02 7.17D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.64D+02 3.86D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.42D-01 1.24D-01. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.23D-04 2.40D-03. 82 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 3.59D-08 1.65D-05. 9 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.89D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 6.68D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 9.70D-15 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.779 20.548 193.509 -1.839 -6.653 160.156 367.588 9.477 357.352 26.680 -7.101 333.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3536.300S 2017-11-21T22:39:46.000+01:00 -100.68042 -88.31446 -76.49929 -18.81057 -18.79567 -18.79317 -18.78849 -18.73636 -14.02567 -14.02048 -9.98279 -9.96781 -9.95998 -9.95400 -9.95207 -9.94977 -9.94372 -9.93110 -9.92106 -9.15905 -7.90585 -6.98466 -6.97135 -6.97103 -6.46925 -5.92585 -5.92434 -5.92257 -4.68620 -4.68501 -4.68465 -1.00375 -0.95381 -0.92710 -0.90576 -0.88711 -0.84753 -0.83317 -0.76276 -0.76192 -0.72680 -0.69034 -0.67032 -0.64940 -0.62358 -0.59450 -0.58116 -0.56435 -0.56205 -0.52047 -0.49469 -0.47671 -0.46671 -0.46500 -0.45513 -0.45151 -0.43548 -0.42920 -0.41918 -0.41542 -0.41235 -0.40568 -0.40224 -0.39080 -0.38634 -0.37604 -0.37514 -0.35654 -0.35506 -0.34936 -0.34891 -0.34121 -0.33600 -0.32564 -0.32169 -0.29148 -0.28128 -0.27125 -0.26796 -0.26539 -0.25760 -0.25504 -0.25078 -0.24604 -0.24223 -0.24081 -0.22162 -0.20372 -0.13561 -0.07630 -0.03313 -0.02433 -0.02085 -0.00002 0.00421 0.03915 0.05299 0.06178 0.06698 0.07579 0.07959 0.08233 0.08616 0.09054 0.09438 0.10167 0.10853 0.11484 0.12417 0.12753 0.13604 0.13688 0.14056 0.14698 0.15460 0.16136 0.16686 0.16787 0.17152 0.17797 0.18387 0.19371 0.19931 0.20412 0.20984 0.21984 0.22744 0.23136 0.23778 0.24101 0.24692 0.25052 0.25905 0.26581 0.27489 0.28139 0.28785 0.29283 0.30383 0.31678 0.32086 0.32839 0.34825 0.35934 0.37156 0.37801 0.38500 0.38708 0.40059 0.41493 0.41896 0.44507 0.45523 0.46784 0.47835 0.48293 0.50733 0.50959 0.53684 0.55501 0.57471 0.59193 0.62409 0.63178 0.63652 0.64177 0.65581 0.67496 0.68083 0.69672 0.71317 0.71796 0.72624 0.75228 0.75832 0.76478 0.77258 0.79903 0.80724 0.82529 0.83011 0.83584 0.86321 0.86892 0.88186 0.88752 0.89433 0.90544 0.91711 0.93096 0.94229 0.95125 0.96294 0.98443 0.99155 0.99473 1.02951 1.03257 1.04123 1.05216 1.05681 1.06241 1.08415 1.08932 1.09229 1.10457 1.12584 1.13425 1.14888 1.17832 1.18685 1.23705 1.24604 1.27774 1.34930 1.35330 1.36948 1.40008 1.42378 1.44971 1.59458 1.65882 1.67763 4.68156 4.69844 4.77891 5.04553 5.06021 5.13350 5.91219 5.91402 5.93051 6.30161 7.22156 8.66736 22.45816 22.46134 22.47484 22.48037 22.55708 22.57940 22.59531 22.61143 22.64188 31.44624 31.49256 41.37917 41.39369 41.46910 41.50421 41.52111 166.66871 191.43943 217.54030 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.074536 1.035724 1.358104 -0.479659 -0.593964 -0.405471 -0.504791 -0.541989 -0.532190 -0.704425 -0.334104 -0.373756 -0.297916 -0.326302 -0.345888 -0.558210 -0.241924 -0.511608 -0.626751 0.224672 0.242872 0.231739 0.209076 0.238274 0.205486 0.276483 0.254289 0.338477 0.238228 0.245959 0.252683 0.295275 0.260668 0.223584 0.288392 0.280563 0.242105 0.250478 0.260353 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 Cl S P O O O O O N N C C C C C C C C C -0.074536 1.035724 1.358104 -0.479659 -0.593964 -0.405471 -0.504791 -0.541989 -0.532190 -0.365948 0.133440 0.067060 0.145844 0.204470 0.138298 -0.010253 0.242328 0.057347 0.126184 0.00000 9.09393647e-01 -1.00958669e+00 5.58124708e-01 2.14779478e+02 2.05477932e+01 1.93509110e+02 -1.83913963e+00 -6.65306407e+00 1.60156022e+02 -7.6721 -0.0022 -0.0003 0.0011 4.7106 8.3998 15.4536 19.1591 26.8115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4066 18.4428 26.6492 36.6960 45.6219 54.2031 56.8585 75.8041 90.3128 102.8838 125.6250 132.7418 168.4887 180.3705 188.6257 200.0670 204.4127 220.2617 240.1402 245.8297 265.2361 274.4121 290.2934 296.9359 326.3333 340.3080 371.5714 399.4383 408.4147 427.4194 438.0914 457.2543 477.5601 527.4372 530.0875 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