Gaussian 09 GINC-KIMIK2023 CBGUSER 000223802 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.2019999999998 0 1 AuxInfo=1/0/N:19,20,22,23,16,18,21,14,12,13,15,17,11,10,6,4,2,3,5,7,8,9,1/E:(1,2)(3,4)(21,22)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,20.1,21.1,22.1/rA:41SOOOOOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;s1;s2;s3s12;s4s12;s5s13;s6s14;s7s10s15;s10;s18;s18;s1;s19s21;s20s21;s12;s13;s14;s15;s16;s16;s2;s3;s10;s4;s5;s19;s20;s6;s22;s23;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17514.inp" -scrdir="/scratch/" chk=000223802.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 000223802 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 32 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 8 9 11 21 12 30 13 31 14 33 15 34 16 37 17 17 18 32 40 41 13 14 24 15 25 16 26 17 27 28 29 19 20 22 35 23 36 22 23 38 39 1.4498 1.4492 1.7212 1.7203 1.4346 0.9843 1.4186 0.9934 1.4384 0.9782 1.434 0.9855 1.4294 0.9878 1.2263 1.3932 1.4276 1.037 1.0174 1.0174 1.551 1.5488 1.1175 1.5497 1.1225 1.5403 1.1184 1.5361 1.1294 1.1069 1.1084 1.414 1.4062 1.3917 1.0882 1.3938 1.0953 1.4008 1.3994 1.0974 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 11 12 13 14 15 16 17 17 18 1 1 40 2 2 2 13 13 14 3 3 3 12 12 15 4 4 4 12 12 16 5 5 5 13 13 17 6 6 6 14 14 28 7 7 10 10 10 19 18 18 22 18 18 23 1 1 22 19 19 21 20 20 21 1 1 1 1 1 1 2 3 4 5 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 8 9 9 21 21 8 8 9 9 11 11 30 30 30 31 31 31 33 33 33 34 34 34 37 37 37 18 18 32 32 17 17 32 32 2 2 2 14 14 14 24 24 24 2 2 2 13 13 13 24 24 24 3 3 3 12 12 12 25 25 25 4 4 4 12 12 12 26 26 26 5 5 13 13 27 27 10 10 20 20 10 10 19 19 18 18 35 35 18 18 36 36 1 1 23 23 1 1 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 11 11 11 11 11 21 21 21 21 21 21 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 40 41 40 41 40 41 22 23 22 23 22 23 13 14 24 12 15 25 12 16 26 13 17 27 14 28 29 7 15 7 15 19 20 19 20 3 15 25 3 15 25 3 15 25 4 16 26 4 16 26 4 16 26 5 17 27 5 17 27 5 17 27 6 28 29 6 28 29 6 28 29 7 10 7 10 7 10 22 35 22 35 23 36 23 36 21 38 21 38 21 39 21 39 19 38 19 38 20 39 20 39 -2.4911 132.3286 -131.9295 2.8901 112.6875 -112.4928 21.4556 -158.1813 156.4797 -23.1572 -90.9813 89.3818 165.8424 -70.5914 49.9097 -71.1238 55.3162 172.7567 85.3003 -152.0409 -34.4055 83.0924 -155.1913 -38.4085 -58.101 63.9878 -179.0055 0.3103 178.7735 177.1646 -4.3723 178.4474 -2.0902 1.5841 -178.9535 -166.6195 66.0579 -55.2677 71.3017 -56.0208 -177.3465 -50.8703 -178.1928 60.4815 93.6642 -21.4392 -146.7118 -148.8991 95.9975 -29.2751 -26.7071 -141.8105 92.9169 102.2835 -16.0719 -137.2851 -133.5115 108.1331 -13.0801 -11.5741 -129.9295 108.8573 152.8701 30.9087 -92.2617 -89.9251 148.1135 24.9431 35.3375 -86.6239 150.2056 -169.5188 11.9486 -50.0594 131.408 72.8631 -105.6694 179.6597 -0.2585 0.1858 -179.7323 -179.6172 0.4373 -0.1731 179.8814 0.1219 -179.2709 -179.9589 0.6483 -0.1475 179.2527 179.7981 -0.8017 179.9221 -0.6877 -0.4401 178.9502 -179.9093 0.6948 0.4536 -178.9424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 12630 LenP2D= 39196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.26D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00193 0.00404 0.00708 0.00815 0.00876 0.01013 0.01262 0.01373 0.01435 0.01594 0.01790 0.01845 0.01924 0.01980 0.02048 0.02085 0.02108 0.02123 0.02140 0.02149 0.02442 0.02521 0.03232 0.03694 0.03868 0.04396 0.04623 0.04859 0.05073 0.05479 0.05565 0.06024 0.06195 0.06636 0.07202 0.07820 0.08243 0.08516 0.09538 0.10644 0.10911 0.11385 0.12791 0.14120 0.14776 0.15345 0.15792 0.15963 0.15982 0.15994 0.15998 0.16036 0.16120 0.16628 0.17524 0.17931 0.18760 0.18981 0.19763 0.21042 0.21574 0.22006 0.22491 0.22718 0.22982 0.23668 0.23821 0.24078 0.24983 0.25375 0.26017 0.26640 0.27618 0.27899 0.29501 0.30306 0.31107 0.31295 0.31388 0.31844 0.32181 0.32756 0.32821 0.33969 0.33971 0.34301 0.34325 0.35018 0.37086 0.39518 0.40151 0.41090 0.41310 0.41680 0.42116 0.42465 0.43791 0.44234 0.44632 0.44755 0.45209 0.45753 0.45951 0.46766 0.47165 0.48931 0.50700 0.51738 0.52018 0.53838 0.58128 0.63471 0.76663 0.89132 0.96031 0.98213 RFO step: Lambda=-2.91572868D-07. 1 2 3 0.00117077 0.00000113 0.00000000 0.00000103 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.07935 3.07858 3.48461 3.54507 2.79287 1.88218 2.78637 1.91933 2.80967 1.86683 2.75515 1.91250 2.75713 1.90829 2.42383 2.59008 2.67617 1.95518 1.95402 1.95368 2.93001 2.93337 2.09330 2.96091 2.09500 2.91872 2.09255 2.91356 2.09959 2.09573 2.09897 2.68866 2.68801 2.65763 2.07112 2.66298 2.06229 2.65393 2.65159 2.06768 2.06845 2.15803 1.84167 1.88099 1.86695 1.87920 1.80700 1.84904 1.83600 1.92710 1.85083 1.89543 2.25654 1.94720 2.07859 1.87609 1.88668 1.97403 1.88604 1.89410 1.88979 2.04923 1.88377 1.85581 1.86765 1.91089 1.91249 2.01726 1.87883 1.87521 1.75653 1.92414 1.93236 2.04039 1.89772 1.90775 1.96868 1.87626 1.94885 1.89380 1.89675 1.87650 1.96201 1.86735 1.93886 1.89779 1.91632 1.87858 2.19517 2.11259 1.97530 2.04574 2.13777 2.09958 2.10074 2.09330 2.08914 2.08546 2.08594 2.11178 2.06153 2.06855 2.15285 2.05704 2.12141 2.10443 2.07061 2.11139 2.10090 0.18350 2.31978 -2.14318 -0.00690 2.15784 -1.98905 0.39006 -2.72816 2.75427 -0.36395 -1.55562 1.60935 -2.94850 -0.70898 1.29851 -3.09002 -0.89163 1.16088 3.10382 -1.01411 1.09913 0.73693 2.82390 -1.40509 0.31733 2.39946 -1.83791 -0.05483 3.10368 3.04119 -0.08348 3.12754 -0.02899 0.03444 -3.12208 2.78605 0.65292 -1.44266 0.63819 -1.49495 2.69266 -1.45706 2.69299 0.59741 0.86403 -1.21907 2.89464 3.00779 0.92469 -1.24479 -1.16551 3.03458 0.86510 -3.12250 1.08388 -0.95162 -1.01258 -3.08939 1.15830 1.08497 -0.99184 -3.02734 2.90763 0.84335 -1.20779 -1.38463 2.83428 0.78314 0.77976 -1.28452 2.94753 -2.88385 0.24171 -0.74976 2.37581 1.29873 -1.85889 3.13835 0.00107 0.01135 -3.12593 -3.13517 0.00595 -0.00896 3.13216 -0.00275 -3.11792 3.13453 0.01937 -0.00181 3.11429 3.14027 -0.02682 -3.12549 -0.01006 -0.00849 3.10694 3.12773 0.01147 0.01082 -3.10544 -0.00003 -0.00002 0.00004 0.00002 -0.00004 -0.00009 0.00009 0.00004 -0.00004 0.00005 0.00002 0.00001 0.00002 0.00004 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00012 0.00008 0.00000 0.00004 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00006 0.00000 0.00010 -0.00003 -0.00004 -0.00007 -0.00003 0.00002 0.00017 -0.00002 -0.00006 -0.00006 -0.00004 0.00003 0.00014 -0.00004 -0.00004 0.00007 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00008 -0.00006 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 -0.00006 0.00007 -0.00001 -0.00006 0.00005 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00000 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0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00048 -0.00028 -0.00047 -0.00027 -0.00045 -0.00025 0.00010 0.00005 0.00011 0.00005 0.00005 0.00000 0.00025 0.00014 0.00009 0.00047 0.00049 0.00034 -0.00092 -0.00095 -0.00086 0.00143 0.00157 0.00134 0.00424 0.00407 0.00401 0.00004 -0.00002 0.00019 0.00013 0.00017 0.00014 0.00001 -0.00002 -0.00114 -0.00114 -0.00122 -0.00101 -0.00101 -0.00109 -0.00112 -0.00111 -0.00119 0.00037 0.00025 0.00028 0.00026 0.00014 0.00017 0.00044 0.00033 0.00035 -0.00050 -0.00049 -0.00044 -0.00047 -0.00046 -0.00041 -0.00028 -0.00027 -0.00021 -0.00222 -0.00180 -0.00163 -0.00230 -0.00188 -0.00172 -0.00230 -0.00188 -0.00171 -0.00034 -0.00028 -0.00031 -0.00025 -0.00023 -0.00016 -0.00002 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00005 -0.00003 0.00005 0.00000 0.00001 -0.00004 0.00004 0.00005 0.00002 0.00003 -0.00012 -0.00008 -0.00007 -0.00002 0.00008 0.00006 0.00002 0.00001 3.07928 3.07852 3.48472 3.54497 2.79285 1.88205 2.78644 1.91943 2.80989 1.86687 2.75508 1.91255 2.75705 1.90838 2.42382 2.59002 2.67611 1.95520 1.95400 1.95366 2.93022 2.93333 2.09327 2.96089 2.09499 2.91879 2.09253 2.91358 2.09959 2.09567 2.09902 2.68866 2.68798 2.65762 2.07112 2.66297 2.06232 2.65395 2.65161 2.06768 2.06845 2.15800 1.84174 1.88102 1.86692 1.87922 1.80692 1.84909 1.83615 1.92698 1.85068 1.89516 2.25638 1.94728 2.07868 1.87614 1.88668 1.97416 1.88603 1.89404 1.88974 2.04918 1.88393 1.85582 1.86768 1.91085 1.91233 2.01728 1.87899 1.87518 1.75637 1.92434 1.93234 2.04035 1.89776 1.90773 1.96867 1.87617 1.94887 1.89397 1.89681 1.87635 1.96196 1.86699 1.93940 1.89786 1.91621 1.87847 2.19517 2.11257 1.97532 2.04582 2.13766 2.09962 2.10071 2.09332 2.08915 2.08545 2.08596 2.11178 2.06155 2.06856 2.15282 2.05706 2.12138 2.10444 2.07063 2.11138 2.10090 0.18302 2.31950 -2.14365 -0.00717 2.15740 -1.98931 0.39017 -2.72811 2.75438 -0.36389 -1.55557 1.60934 -2.94825 -0.70885 1.29860 -3.08955 -0.89114 1.16122 3.10291 -1.01506 1.09827 0.73836 2.82548 -1.40375 0.32157 2.40353 -1.83390 -0.05479 3.10366 3.04138 -0.08335 3.12770 -0.02885 0.03445 -3.12210 2.78491 0.65178 -1.44388 0.63718 -1.49596 2.69157 -1.45817 2.69188 0.59622 0.86440 -1.21882 2.89491 3.00804 0.92483 -1.24462 -1.16506 3.03491 0.86546 -3.12299 1.08339 -0.95206 -1.01304 -3.08985 1.15789 1.08470 -0.99211 -3.02755 2.90541 0.84156 -1.20942 -1.38693 2.83240 0.78142 0.77746 -1.28639 2.94581 -2.88420 0.24143 -0.75007 2.37556 1.29850 -1.85906 3.13833 0.00109 0.01135 -3.12589 -3.13519 0.00594 -0.00901 3.13213 -0.00270 -3.11792 3.13455 0.01934 -0.00177 3.11435 3.14028 -0.02679 -3.12562 -0.01014 -0.00856 3.10692 3.12781 0.01154 0.01084 -3.10543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000032 0.007004 0.001171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.885121e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 8 9 11 21 12 30 13 31 14 33 15 34 16 37 17 17 18 32 40 41 13 14 24 15 25 16 26 17 27 28 29 19 20 22 35 23 36 22 23 38 39 1.6295 1.6291 1.844 1.876 1.4779 0.996 1.4745 1.0157 1.4868 0.9879 1.458 1.0121 1.459 1.0098 1.2826 1.3706 1.4162 1.0346 1.034 1.0338 1.5505 1.5523 1.1077 1.5668 1.1086 1.5445 1.1073 1.5418 1.1111 1.109 1.1107 1.4228 1.4224 1.4064 1.096 1.4092 1.0913 1.4044 1.4032 1.0942 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 8 8 8 9 9 11 12 13 14 15 16 17 17 18 1 1 40 2 2 2 13 13 14 3 3 3 12 12 15 4 4 4 12 12 16 5 5 5 13 13 17 6 6 6 14 14 28 7 7 10 10 10 19 18 18 22 18 18 23 1 1 22 19 19 21 20 20 21 1 1 1 1 1 1 2 3 4 5 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 11 21 11 21 21 30 31 33 34 37 18 32 32 40 41 41 13 14 24 14 24 24 12 15 25 15 25 25 12 16 26 16 26 26 13 17 27 17 27 27 14 28 29 28 29 29 10 15 15 19 20 20 22 35 35 23 36 36 22 23 23 21 38 38 21 39 39 123.6459 105.5202 107.773 106.9682 107.6702 103.5333 105.9424 105.1951 110.415 106.0446 108.6002 129.29 111.5664 119.0946 107.4922 108.0986 113.1034 108.0623 108.5239 108.2769 117.4123 107.9321 106.3299 107.0083 109.4856 109.5774 115.5806 107.6488 107.4418 100.642 110.245 110.7164 116.9055 108.7316 109.3061 112.7969 107.5021 111.6608 108.5065 108.6756 107.5157 112.4147 106.9912 111.0885 108.7354 109.7972 107.6349 125.7739 121.0424 113.1765 117.2121 122.485 120.2973 120.3633 119.9374 119.6988 119.4881 119.5157 120.9962 118.1169 118.5194 123.3492 117.8597 121.5478 120.575 118.6374 120.9736 120.3727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 8 9 9 21 21 8 8 9 9 11 11 30 30 30 31 31 31 33 33 33 34 34 34 37 37 37 18 18 32 32 17 17 32 32 2 2 2 14 14 14 24 24 24 2 2 2 13 13 13 24 24 24 3 3 3 12 12 12 25 25 25 4 4 4 12 12 12 26 26 26 5 5 13 13 27 27 10 10 20 20 10 10 19 19 18 18 35 35 18 18 36 36 1 1 23 23 1 1 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 11 11 11 11 11 21 21 21 21 21 21 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 40 41 40 41 40 41 22 23 22 23 22 23 13 14 24 12 15 25 12 16 26 13 17 27 14 28 29 7 15 7 15 19 20 19 20 3 15 25 3 15 25 3 15 25 4 16 26 4 16 26 4 16 26 5 17 27 5 17 27 5 17 27 6 28 29 6 28 29 6 28 29 7 10 7 10 7 10 22 35 22 35 23 36 23 36 21 38 21 38 21 39 21 39 19 38 19 38 20 39 20 10.5136 132.9138 -122.7953 -0.3951 123.6354 -113.9644 22.3488 -156.3119 157.8081 -20.8526 -89.1306 92.2088 -168.9367 -40.6217 74.3989 -177.0449 -51.0866 66.5133 177.8359 -58.104 62.9757 42.223 161.7977 -80.5055 18.1818 137.4792 -105.3044 -3.1418 177.8278 174.2474 -4.783 179.1946 -1.661 1.9733 -178.8822 159.6291 37.4095 -82.6585 36.5654 -85.6542 154.2778 -83.4831 154.2972 34.2293 49.5052 -69.8474 165.8505 172.3334 52.9808 -71.3213 -66.7786 173.8689 49.5668 -178.9058 62.1016 -54.524 -58.0164 -177.0089 66.3655 62.1644 -56.8282 -173.4538 166.5947 48.3205 -69.2014 -79.3334 162.3924 44.8706 44.6768 -73.5974 168.8808 -165.2327 13.8491 -42.958 136.1238 74.4116 -106.5066 179.8142 0.0615 0.6501 -179.1027 -179.6322 0.3407 -0.5134 179.4594 -0.1578 -178.6434 179.5955 1.1099 -0.1035 178.4358 179.9241 -1.5366 -179.0777 -0.5767 -0.4865 178.0145 179.2056 0.6572 0.6198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2019999999998 AuxInfo=1/0/N:19,20,22,23,16,18,21,14,12,13,15,17,11,10,6,4,2,3,5,7,8,9,1/E:(1,2)(3,4)(21,22)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,20.1,21.1,22.1/rA:41SOOOOOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;s1;s2;s3s12;s4s12;s5s13;s6s14;s7s10s15;s10;s18;s18;s1;s19s21;s20s21;s12;s13;s14;s15;s16;s16;s2;s3;s10;s4;s5;s19;s20;s6;s22;s23;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.144013 0.000000 8.820258 3.588010 0.000000 11.079910 3.196148 4.023433 0.000000 8.450328 3.660696 3.315704 5.802980 0.000000 8.834588 3.529581 4.407157 3.571041 4.118982 0.000000 6.829270 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0.000000 10.876928 1.477925 2.432197 2.339355 3.101287 3.301910 4.403814 11.629693 11.419433 4.925726 11.294292 0.000000 9.437681 2.451380 1.474482 3.804112 2.520102 3.218164 2.884145 10.277363 9.917406 3.625351 9.870950 1.550493 0.000000 11.885307 2.459982 2.834902 1.486812 4.160357 2.496555 5.121373 12.641280 12.302248 5.925346 12.451364 1.552272 2.651358 0.000000 8.460835 2.833296 2.484027 4.598663 1.457963 3.278048 2.462074 9.150885 9.008556 2.432907 9.100949 2.637603 1.566845 3.500636 0.000000 11.615047 3.151716 3.244554 2.487055 4.148154 1.459009 5.026493 12.287856 11.967313 5.738869 12.399062 2.639119 3.209382 1.544522 3.413229 0.000000 7.055757 4.285979 2.942893 6.044952 2.419673 4.162830 1.282637 7.875545 7.521270 1.370610 7.713556 3.950536 2.523032 4.830911 1.541789 4.695726 0.000000 4.657742 6.306686 5.386135 8.397417 3.909292 6.518418 3.018282 5.379221 5.377481 1.416166 5.407750 6.282064 4.907215 7.285758 3.817840 7.069426 2.518406 0.000000 4.132141 7.004518 6.651557 9.280813 4.501488 7.652581 4.415129 4.482447 5.210414 2.423340 4.887056 7.230017 5.984282 8.300042 4.806627 8.064308 3.744725 1.422776 0.000000 4.143628 7.219512 5.560802 9.089973 5.006147 6.843844 2.934119 5.220193 4.486735 2.488497 4.920912 6.933996 5.436595 7.843493 4.563740 7.626731 3.051403 1.422431 2.467705 0.000000 1.875969 9.055628 7.905855 11.169912 6.635801 9.084413 5.324600 2.835637 2.833478 4.196854 2.922073 9.016820 7.592621 10.026201 6.588510 9.773663 5.202732 2.781867 2.407514 2.418678 0.000000 2.823973 8.395728 7.829369 10.660943 5.905253 8.884254 5.416626 3.098286 4.086479 3.721628 3.673946 8.574415 7.272131 9.642793 6.146102 9.389974 4.960098 2.454587 1.406357 2.851333 1.404399 0.000000 2.828733 8.576147 6.924366 10.495391 6.297509 8.195741 4.290693 4.085791 3.097874 3.759998 3.710732 8.325936 6.827153 9.252137 5.956096 9.015811 4.455952 2.445916 2.833889 1.409190 1.403162 2.471403 0.000000 11.394764 2.106696 2.856071 2.571512 3.909738 4.177111 4.978051 12.212100 11.944768 5.615644 11.653695 1.107728 2.165341 2.145586 3.519555 3.536366 4.653038 6.904995 7.852478 7.492459 9.563987 9.159483 8.852729 0.000000 9.121107 2.865183 2.120998 4.490970 2.769325 4.305792 3.026376 10.004834 9.673649 3.595576 9.357844 2.162260 1.108627 3.521997 2.173792 4.279319 2.696131 4.747846 5.767411 5.265004 7.313711 7.000430 6.591538 2.312617 0.000000 12.206966 3.400818 2.664557 2.145128 4.964611 2.644349 5.228397 13.079144 12.509084 6.425184 12.729412 2.177086 2.990486 1.107327 4.084734 2.177755 5.203794 7.713701 8.839342 8.093846 10.379273 10.131045 9.486716 2.389391 3.769831 0.000000 8.918652 3.160406 2.677954 4.444244 2.134463 2.454700 2.853757 9.563569 9.362734 3.050244 9.736168 2.932980 2.191877 3.289458 1.111055 2.730932 2.154687 4.361502 5.351033 5.024579 7.069722 6.662260 6.400766 3.964200 3.085952 3.901726 0.000000 12.623380 3.977417 4.195458 2.633217 5.176846 2.074677 6.050802 13.273149 12.934663 6.801184 13.458497 3.545000 4.281282 2.171593 4.509608 1.109012 5.770640 8.116589 9.095358 8.652585 10.795516 10.414194 10.028802 4.307027 5.332112 2.591105 3.762426 0.000000 11.235428 2.785541 3.739099 2.816562 3.510513 2.128053 5.072574 11.779097 11.700722 5.313789 12.063143 2.799780 3.314075 2.186629 3.098545 1.110728 4.480664 6.668545 7.516880 7.397845 9.387950 8.869951 8.768369 3.828762 4.343017 3.091472 2.374354 1.791642 0.000000 11.887571 0.996007 4.364181 1.999123 3.452874 4.392651 5.994974 12.415524 12.610015 5.869817 12.338024 1.996230 3.293016 2.445851 3.733747 3.188900 5.227944 7.268438 7.934508 8.190014 10.021771 9.332535 9.551264 2.426332 3.754364 3.427155 3.879660 3.774167 2.854565 0.000000 8.819366 4.403124 1.015666 5.217562 3.917163 3.216431 1.785645 9.876810 8.985515 3.765412 9.331868 3.297929 1.997680 3.799202 2.538984 3.992998 2.420788 4.698264 6.040390 4.692851 7.078795 7.126529 6.023659 3.731342 2.386838 3.652183 2.801356 4.958717 4.377349 5.174611 0.000000 6.605411 4.443912 4.638353 6.712603 1.914690 5.478499 3.202340 7.061812 7.455235 1.034637 7.261712 4.757254 3.696450 5.812813 2.403223 5.639676 1.997889 2.121540 2.595401 3.409672 4.759638 3.998437 4.566606 5.480454 3.683788 6.464868 3.044953 6.684219 5.051428 5.362200 4.327025 0.000000 13.814345 3.523723 4.856049 0.987883 5.710257 3.954707 7.157462 14.480709 14.280341 7.780415 14.395339 3.239380 4.620811 2.052122 5.357815 2.671441 6.787511 9.175438 10.083332 9.826935 11.944435 11.460405 11.235579 3.468534 5.379171 2.449638 5.047649 2.392026 3.130315 2.874011 5.833757 7.519515 0.000000 9.476227 1.665211 3.920187 4.106807 1.012051 4.378197 4.355950 9.934520 10.282393 3.540622 9.994172 2.574217 2.539616 3.636217 1.991365 3.804279 3.266694 4.905724 5.458340 5.982809 7.622022 6.860457 7.284471 3.354272 2.844454 4.547771 2.508765 4.765866 3.137299 2.500332 4.288523 2.897596 4.964411 0.000000 4.993273 6.620046 6.857921 9.001432 4.124683 7.706396 4.915150 5.075481 6.186183 2.635583 5.673463 7.064313 5.989480 8.161687 4.748988 7.931376 4.002238 2.186751 1.095988 3.459009 3.406079 2.169407 3.929822 7.709640 5.795745 8.816287 5.297933 8.941729 7.265503 7.499453 6.386954 2.355387 9.814844 5.003922 0.000000 5.010591 7.008373 4.841931 8.644336 5.040417 6.215922 2.213516 6.197310 5.089642 2.731682 5.723839 6.511756 4.974800 7.314946 4.297441 7.121280 2.765400 2.178034 3.451826 1.091319 3.418323 3.942508 2.181914 7.040767 4.869754 7.439711 4.693763 8.124566 7.041362 7.962416 3.898769 3.757874 9.338543 5.961709 4.353784 0.000000 10.389244 3.961933 1.761423 3.900208 4.170970 1.009825 3.472365 11.264573 10.556670 4.892270 11.139727 2.914423 2.537586 2.444416 2.878242 2.021963 3.609164 6.052816 7.272273 6.283147 8.603993 8.480509 7.646853 3.676738 3.555138 2.385461 2.334467 2.822938 2.696161 4.408217 2.261684 5.157392 4.240409 4.230453 7.409547 5.583326 0.000000 2.932953 9.071605 8.804589 11.417377 6.576116 9.784875 6.459129 2.639451 4.409136 4.609104 3.690222 9.380922 8.152468 10.476244 6.987864 10.211977 5.911100 3.456102 2.187526 3.944988 2.175506 1.094170 3.454561 9.966531 7.863648 11.025901 7.499271 11.222760 9.615895 9.979189 8.144284 4.708162 12.226053 7.487802 2.521977 5.036206 9.427541 0.000000 2.937925 9.366203 7.355081 11.147371 7.189623 8.667092 4.747264 4.405759 2.633722 4.665530 3.752268 8.981807 7.448422 9.840440 6.694960 9.603635 5.159803 3.446774 3.927891 2.184388 2.172580 3.453683 1.094577 9.469845 7.218860 9.970621 7.090048 10.590405 9.453122 10.339196 6.393530 5.544387 11.856425 8.163776 5.023752 2.534641 8.080342 4.343002 0.000000 2.369742 11.956651 11.013602 14.240902 9.645737 12.528315 8.562084 2.665554 3.461692 7.427867 1.034025 11.994667 10.615126 13.187570 9.798959 13.132802 8.469447 6.090401 5.370112 5.766854 3.608251 4.091173 4.593396 12.356872 10.085660 13.518939 10.445735 14.194191 12.736262 12.925786 10.198785 7.822709 15.093108 10.548979 6.020119 6.635463 11.963775 3.825455 4.720159 0.000000 2.377714 11.917247 10.461035 14.029384 9.699761 12.096887 7.994432 3.506869 2.702583 7.332365 1.033844 11.742139 10.279345 12.869359 9.601342 12.841006 8.159287 5.985957 5.657270 5.286237 3.539737 4.507591 4.023633 12.062136 9.754216 13.066269 10.226912 13.894936 12.582093 12.908837 9.572561 7.927223 14.852846 10.623906 6.520645 5.945143 11.459161 4.646337 3.783546 1.725396 0.000000 0.8082346 0.0684969 0.0663411 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= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 12086 LenP2D= 37498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.15D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 251 251 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1574.93392276492 -1574.87988455408 0.054038210833 -1575.48948324535 -0.609598691266 -1575.50642757320 -0.016944327848 -1575.65992463094 -0.153497057745 -1575.66764778156 -0.007723150614 -1575.66921610275 -0.001568321195 -1575.66949000654 -0.000273903790 -1575.66951644453 -0.000026437991 -1575.66951791763 -0.000001473102 -1575.66933586416 0.000182053474 -1575.66933613496 -0.000000270804 -1575.66933613776 -0.000000002799 -1575.66933650177 -0.000000364003 -1575.66933651542 -0.000000013655 -1575.66933651608 -0.000000000660 -1575.66933651624 -0.000000000157 -1575.66933651623 0.000000000008 -1575.66933651631 -0.000000000081 -1575.66933652 19 1.571522299411e+03 -8.104561187105e+03 2.758163435729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78809706e+00 -1.16997314e+00 -3.10249009e-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 40 41 16 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040912121 -0.100390084 -0.029589205 0.017549958 0.003384080 0.016687146 -0.020140836 -0.019707416 -0.021964388 0.018232048 0.008462283 -0.020910233 -0.004410696 -0.008877961 0.028484015 -0.020012751 0.013808838 0.018338945 -0.012539649 0.021783895 -0.065646899 -0.068796071 0.018099166 0.167705136 -0.028063975 0.124804970 -0.130482097 -0.002756524 -0.001300028 0.000013033 -0.018424313 -0.039759978 -0.016701116 -0.007687230 -0.009418494 0.007781749 0.015081150 0.001277468 -0.005930004 -0.002428359 -0.002131653 -0.002911553 0.005173457 0.010024320 0.005234894 0.005637410 0.002972687 0.001713767 0.009578683 -0.019182973 0.066102609 0.021046827 -0.005257862 0.007015893 0.001452811 0.001237233 -0.002900465 0.003755144 0.004160326 -0.011526014 0.059422337 -0.008357297 0.004717212 -0.010533293 -0.004395614 0.013465654 -0.007316407 0.004319025 -0.011648287 -0.008608050 0.002083431 0.000452727 -0.001619747 0.014221890 -0.002392130 0.004019080 0.003027115 0.004294893 -0.009310999 -0.010647958 -0.006831107 0.003308991 -0.004684841 -0.004026465 0.000355404 -0.001836845 -0.007810590 0.004474268 0.002057393 -0.000278891 -0.000094441 0.000929177 0.003244470 0.005476510 0.003168399 -0.009687174 -0.000513761 -0.006096813 -0.006594836 0.000673654 -0.001496887 0.001322333 0.002662436 -0.001531675 0.003729832 -0.002044604 -0.001346944 0.004372914 -0.000963767 -0.001064805 -0.000543004 -0.000308082 0.001064663 -0.001667244 -0.000657860 -0.000128548 0.001768386 0.002507317 -0.000864059 0.013773938 0.005911806 0.007592373 -0.010177844 0.167705136 0.028890378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1575.78042307466 -1575.78043964717 -0.000016572509 -1575.78043920540 0.000000441775 -1575.78043995029 -0.000000744890 -1575.78043998261 -0.000000032318 -1575.78044001515 -0.000000032548 -1575.78044001957 -0.000000004419 -1575.78044002001 -0.000000000441 -1575.78044002012 -0.000000000107 -1575.78044002011 0.000000000012 -1575.78044002 10 1.569475624250e+03 -7.936837708511e+03 2.675419613252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.312577 -18.802832 -18.800800 -18.789171 -18.779696 -18.775713 -18.770405 -18.770153 -18.746946 -14.068272 -14.034059 -10.037372 -9.990855 -9.989672 -9.987390 -9.985458 -9.983111 -9.965537 -9.956240 -9.945348 -9.942682 -9.941851 -9.932143 -7.903332 -5.922970 -5.921914 -5.920373 -0.994249 -0.983925 -0.983517 -0.958676 -0.955059 -0.942803 -0.917711 -0.893885 -0.887901 -0.821809 -0.812058 -0.739698 -0.730089 -0.713541 -0.695924 -0.663446 -0.641171 -0.608610 -0.600230 -0.579200 -0.544850 -0.541321 -0.524222 -0.509001 -0.504305 -0.494208 -0.484144 -0.480547 -0.472613 -0.455121 -0.449600 -0.447043 -0.436867 -0.435334 -0.423701 -0.413062 -0.409535 -0.397320 -0.395464 -0.392618 -0.390284 -0.382143 -0.376725 -0.365190 -0.355699 -0.352696 -0.346016 -0.340053 -0.331055 -0.307399 -0.303419 -0.291360 -0.276920 -0.267796 -0.263056 -0.260453 -0.256418 -0.249188 -0.247090 -0.245205 -0.243319 -0.240087 -0.236322 -0.226170 -0.213783 -0.095911 -0.085936 -0.069256 -0.051244 -0.020451 -0.012684 -0.005394 0.006608 0.022436 0.048898 0.053172 0.065576 0.071140 0.076098 0.078939 0.082962 0.093810 0.101320 0.108300 0.114773 0.120721 0.122979 0.126707 0.136752 0.138539 0.142437 0.144459 0.152858 0.158115 0.166064 0.175269 0.181736 0.192391 0.198827 0.206175 0.218334 0.227532 0.229736 0.233386 0.244514 0.254624 0.256523 0.272736 0.277777 0.283593 0.289964 0.305675 0.307231 0.315028 0.321087 0.324449 0.334791 0.335961 0.346934 0.352655 0.356599 0.361817 0.365426 0.371250 0.375739 0.381732 0.386530 0.391458 0.397878 0.409450 0.419828 0.422351 0.424275 0.432810 0.439973 0.453285 0.459568 0.472015 0.477270 0.500522 0.504653 0.521328 0.523390 0.543362 0.547196 0.552607 0.566797 0.586484 0.592339 0.594426 0.598637 0.608985 0.618879 0.629902 0.640873 0.644571 0.651228 0.675874 0.677360 0.690198 0.706972 0.711584 0.738547 0.739709 0.768353 0.776358 0.785208 0.788483 0.801965 0.810429 0.812329 0.821470 0.829845 0.843710 0.864216 0.878795 0.889291 0.892485 0.907053 0.908267 0.926043 0.930487 0.936838 0.940292 0.947383 0.964381 0.970035 0.973697 0.991065 1.005111 1.022709 1.030765 1.057410 1.077067 1.102293 1.104638 1.108862 1.113792 1.141398 1.156228 1.167432 1.195097 1.213044 1.229317 1.257994 1.296617 1.311595 1.350390 1.358269 1.383604 1.399808 1.413154 1.451464 1.526265 1.587144 1.648510 1.668245 1.697442 1.759579 1.818381 5.033587 5.050793 5.094547 7.353179 22.261084 22.389940 22.441858 22.517216 22.539771 22.545672 22.580034 22.598736 22.606220 22.624431 22.687192 22.748712 31.377033 31.481121 41.427413 41.436348 41.458770 41.470418 41.491882 41.513900 41.536576 41.554199 191.593704 121.098352 29.118753 29.118334 29.117741 29.117540 29.117641 29.118904 29.118976 29.118329 22.043561 22.047649 15.956247 15.959080 15.958615 15.956900 15.957050 15.959311 15.953113 15.959134 15.954593 15.954335 15.954524 15.954192 18.407742 17.470017 17.476264 17.477299 2.328090 2.553211 2.411305 2.566443 2.528171 2.643096 2.549848 2.157547 2.839385 2.088691 1.597602 1.837287 1.817064 1.626679 1.853145 1.926671 2.050292 1.772788 1.497450 1.886065 1.766817 1.647085 1.314722 1.406345 1.574310 1.469961 1.641188 1.439892 1.721141 1.870541 1.897919 1.888089 1.547519 1.556586 1.358652 1.371844 1.276269 2.151441 1.745880 2.299288 1.602482 1.383405 1.803588 1.697178 1.468277 1.913026 1.841544 1.556457 2.269457 1.761176 2.021461 2.232517 1.962586 2.282589 2.232516 1.204913 2.129906 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0.17788 0.45816 0.17959 0.50675 0.20925 0.50657 0.20981 0.48566 0.17751 0.48629 0.18082 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.946220 -0.544306 -0.487842 -0.501430 -0.522681 -0.456276 -0.320404 -0.542154 -0.537803 -0.434262 -0.717164 -0.044438 -0.165237 -0.181505 -0.228953 -0.297928 0.195763 0.501826 -0.430410 -0.318785 -0.061779 -0.203634 -0.225516 0.254688 0.250018 0.259324 0.288388 0.190654 0.197137 0.405620 0.400935 0.389024 0.365211 0.413255 0.246800 0.318053 0.362246 0.284005 0.283613 0.336832 0.332897 0.00000 2.55665869e+00 -1.80924953e+00 2.81849911e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4984 -4.5987 0.0716 7.9613 -132.3405 -155.9789 -147.9545 22.4234 8.8149 -1.4807 13.0842 -10.5543 -2.5299 22.4234 8.8149 -1.4807 593.7584 -123.1466 -126.3069 52.8632 -190.8905 -147.5530 106.6001 -55.0966 -29.4983 46.7610 -15239.5216 -905.4387 -1991.4346 1713.3065 2078.1405 -226.1557 184.1931 2063.0735 58.6145 -3054.4430 -3386.5232 -474.5745 -235.9547 665.5197 42.9455 0 -1575.78044 4.052E-9 3.166E-5 9.7277499,-7.8468301,-1.8809198,16.6712716,6.5536285,-1.1008343 C01 [X(C12H18N2O8S1)] 2.5566587 -1.8092495 0.028185 @ -0.000027346 0.000050599 0.000022960 0.000154327 0.000001858 -0.000038719 -0.000001573 0.000010847 -0.000059757 -0.000066159 -0.000017094 0.000013745 -0.000097855 -0.000012088 0.000019139 0.000053377 0.000103556 -0.000011951 0.000007653 0.000010797 -0.000017176 -0.000001449 -0.000000258 -0.000028948 0.000005150 -0.000018847 0.000010310 0.000002743 0.000011808 -0.000007424 -0.000009375 -0.000055345 -0.000017471 0.000014659 -0.000007084 0.000010814 -0.000005391 -0.000067707 0.000132971 0.000082460 0.000000417 0.000033229 -0.000034744 -0.000018928 -0.000023128 -0.000004865 -0.000028906 -0.000006876 -0.000000725 -0.000008672 0.000042176 0.000010032 -0.000010004 -0.000004967 -0.000006125 -0.000004520 -0.000001276 0.000012248 0.000003029 0.000008503 0.000026672 -0.000010059 -0.000004201 -0.000003812 0.000002218 0.000002968 -0.000001889 -0.000001160 -0.000007561 0.000020606 0.000002887 0.000021053 -0.000005775 0.000017561 -0.000010816 -0.000032378 0.000000803 -0.000011253 -0.000004695 -0.000006988 -0.000000333 -0.000003708 0.000012975 0.000003204 -0.000003232 0.000002234 -0.000007209 -0.000093080 0.000000786 -0.000002781 -0.000036217 0.000012056 -0.000019244 0.000001718 0.000007223 0.000003050 0.000029502 0.000041625 -0.000024511 0.000019436 0.000017821 0.000009422 0.000001152 0.000002446 0.000002453 0.000000601 -0.000006594 -0.000009870 -0.000013672 -0.000030743 -0.000024218 0.000001689 0.000000682 0.000000337 -0.000000297 -0.000006207 -0.000003380 0.000008163 -0.000001171 0.000001999 0.000002173 -0.000001853 0.000004736 332.2019999999998 AuxInfo=1/0/N:19,20,22,23,16,18,21,14,12,13,15,17,11,10,6,4,2,3,5,7,8,9,1/E:(1,2)(3,4)(21,22)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,20.1,21.1,22.1/rA:41SOOOOOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;s1;s2;s3s12;s4s12;s5s13;s6s14;s7s10s15;s10;s18;s18;s1;s19s21;s20s21;s12;s13;s14;s15;s16;s16;s2;s3;s10;s4;s5;s19;s20;s6;s22;s23;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000223802 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H18N2O8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2019999999998 0 1 AuxInfo=1/0/N:19,20,22,23,16,18,21,14,12,13,15,17,11,10,6,4,2,3,5,7,8,9,1/E:(1,2)(3,4)(21,22)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,20.1,21.1,22.1/rA:41SOOOOOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;s1;s2;s3s12;s4s12;s5s13;s6s14;s7s10s15;s10;s18;s18;s1;s19s21;s20s21;s12;s13;s14;s15;s16;s16;s2;s3;s10;s4;s5;s19;s20;s6;s22;s23;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14437.inp" -scrdir="/scratch/" chk=000223802-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 000223802 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 32 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000059 0.113736 0.026962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.234964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2116.1620333461 274 636 274 92 92 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2019999999998 AuxInfo=1/0/N:19,20,22,23,16,18,21,14,12,13,15,17,11,10,6,4,2,3,5,7,8,9,1/E:(1,2)(3,4)(21,22)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,20.1,21.1,22.1/rA:41SOOOOOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;s1;s2;s3s12;s4s12;s5s13;s6s14;s7s10s15;s10;s18;s18;s1;s19s21;s20s21;s12;s13;s14;s15;s16;s16;s2;s3;s10;s4;s5;s19;s20;s6;s22;s23;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.920781 0.000000 9.688093 3.691967 0.000000 13.042500 2.590926 4.240489 0.000000 8.495111 2.560042 3.789184 4.880233 0.000000 10.870921 4.098496 2.726854 3.776982 4.396265 0.000000 7.076142 5.088871 2.661119 6.481219 3.615894 4.196703 0.000000 1.629522 11.484829 10.679958 13.710020 8.974132 11.645150 8.107566 0.000000 1.629115 11.640694 9.929343 13.565052 9.282559 11.053873 7.285761 2.872465 0.000000 6.072494 4.915710 4.278909 6.998223 2.543162 5.327674 2.362019 6.729772 6.758280 0.000000 1.843976 11.355637 10.178610 13.558599 9.072471 11.733384 7.704390 2.768325 2.794221 6.762129 0.000000 10.876929 1.477925 2.432197 2.339355 3.101287 3.301910 4.403813 11.629693 11.419433 4.925727 11.294292 0.000000 9.437682 2.451379 1.474483 3.804112 2.520101 3.218164 2.884145 10.277363 9.917407 3.625351 9.870950 1.550493 0.000000 11.885307 2.459981 2.834902 1.486813 4.160356 2.496555 5.121372 12.641279 12.302248 5.925346 12.451364 1.552271 2.651357 0.000000 8.460836 2.833296 2.484026 4.598663 1.457962 3.278048 2.462074 9.150886 9.008556 2.432907 9.100950 2.637603 1.566845 3.500636 0.000000 11.615047 3.151715 3.244554 2.487055 4.148153 1.459009 5.026492 12.287856 11.967312 5.738868 12.399062 2.639118 3.209380 1.544522 3.413228 0.000000 7.055757 4.285979 2.942893 6.044952 2.419673 4.162830 1.282636 7.875545 7.521270 1.370610 7.713556 3.950536 2.523032 4.830911 1.541789 4.695725 0.000000 4.657742 6.306686 5.386135 8.397418 3.909292 6.518419 3.018282 5.379221 5.377481 1.416166 5.407750 6.282064 4.907215 7.285758 3.817841 7.069426 2.518407 0.000000 4.132142 7.004517 6.651557 9.280813 4.501488 7.652581 4.415129 4.482447 5.210414 2.423340 4.887057 7.230017 5.984282 8.300041 4.806627 8.064307 3.744725 1.422776 0.000000 4.143629 7.219512 5.560802 9.089974 5.006148 6.843844 2.934120 5.220193 4.486735 2.488497 4.920912 6.933996 5.436595 7.843493 4.563740 7.626730 3.051403 1.422432 2.467705 0.000000 1.875969 9.055628 7.905855 11.169912 6.635802 9.084414 5.324601 2.835636 2.833478 4.196854 2.922073 9.016821 7.592621 10.026200 6.588510 9.773663 5.202732 2.781867 2.407514 2.418678 0.000000 2.823973 8.395728 7.829369 10.660943 5.905254 8.884255 5.416627 3.098286 4.086480 3.721629 3.673946 8.574416 7.272132 9.642793 6.146102 9.389974 4.960098 2.454587 1.406358 2.851333 1.404399 0.000000 2.828733 8.576146 6.924365 10.495391 6.297509 8.195741 4.290693 4.085791 3.097874 3.759998 3.710732 8.325936 6.827153 9.252136 5.956096 9.015810 4.455952 2.445916 2.833889 1.409189 1.403162 2.471403 0.000000 11.394764 2.106696 2.856071 2.571513 3.909738 4.177111 4.978051 12.212099 11.944768 5.615644 11.653694 1.107728 2.165341 2.145586 3.519555 3.536366 4.653038 6.904995 7.852478 7.492459 9.563987 9.159483 8.852729 0.000000 9.121107 2.865184 2.120998 4.490971 2.769324 4.305793 3.026376 10.004833 9.673649 3.595576 9.357844 2.162261 1.108627 3.521997 2.173792 4.279319 2.696131 4.747846 5.767411 5.265004 7.313711 7.000430 6.591538 2.312617 0.000000 12.206967 3.400818 2.664557 2.145129 4.964610 2.644349 5.228396 13.079144 12.509084 6.425183 12.729411 2.177085 2.990485 1.107328 4.084734 2.177755 5.203793 7.713701 8.839341 8.093846 10.379273 10.131045 9.486716 2.389391 3.769832 0.000000 8.918652 3.160405 2.677954 4.444244 2.134462 2.454700 2.853757 9.563569 9.362734 3.050243 9.736168 2.932980 2.191876 3.289457 1.111055 2.730931 2.154687 4.361502 5.351032 5.024579 7.069722 6.662260 6.400766 3.964200 3.085951 3.901726 0.000000 12.623380 3.977417 4.195458 2.633217 5.176846 2.074677 6.050801 13.273149 12.934663 6.801183 13.458497 3.545000 4.281282 2.171593 4.509607 1.109013 5.770639 8.116589 9.095357 8.652585 10.795516 10.414194 10.028802 4.307028 5.332113 2.591105 3.762426 0.000000 11.235428 2.785540 3.739099 2.816562 3.510512 2.128053 5.072574 11.779096 11.700722 5.313789 12.063142 2.799780 3.314074 2.186629 3.098544 1.110728 4.480664 6.668545 7.516879 7.397845 9.387950 8.869951 8.768369 3.828762 4.343017 3.091472 2.374354 1.791642 0.000000 11.887572 0.996007 4.364181 1.999123 3.452874 4.392651 5.994974 12.415524 12.610016 5.869817 12.338025 1.996231 3.293015 2.445851 3.733747 3.188900 5.227944 7.268438 7.934508 8.190014 10.021772 9.332536 9.551263 2.426333 3.754365 3.427156 3.879660 3.774167 2.854565 0.000000 8.819367 4.403123 1.015665 5.217562 3.917162 3.216431 1.785645 9.876810 8.985515 3.765411 9.331868 3.297928 1.997680 3.799201 2.538984 3.992997 2.420788 4.698264 6.040389 4.692850 7.078795 7.126529 6.023659 3.731341 2.386837 3.652183 2.801356 4.958717 4.377349 5.174611 0.000000 6.605411 4.443912 4.638353 6.712604 1.914691 5.478500 3.202340 7.061811 7.455235 1.034637 7.261711 4.757255 3.696450 5.812813 2.403224 5.639676 1.997889 2.121540 2.595400 3.409672 4.759638 3.998437 4.566606 5.480454 3.683788 6.464868 3.044953 6.684219 5.051428 5.362201 4.327025 0.000000 13.814345 3.523722 4.856049 0.987883 5.710256 3.954707 7.157461 14.480709 14.280341 7.780414 14.395338 3.239379 4.620810 2.052122 5.357814 2.671441 6.787511 9.175438 10.083331 9.826934 11.944435 11.460405 11.235579 3.468534 5.379171 2.449638 5.047649 2.392026 3.130315 2.874010 5.833756 7.519515 0.000000 9.476227 1.665211 3.920187 4.106808 1.012051 4.378197 4.355949 9.934519 10.282392 3.540621 9.994172 2.574218 2.539615 3.636217 1.991365 3.804279 3.266694 4.905724 5.458340 5.982809 7.622021 6.860456 7.284470 3.354272 2.844454 4.547772 2.508764 4.765866 3.137300 2.500333 4.288522 2.897596 4.964411 0.000000 4.993273 6.620045 6.857921 9.001432 4.124683 7.706396 4.915150 5.075481 6.186184 2.635583 5.673463 7.064313 5.989480 8.161686 4.748988 7.931375 4.002239 2.186751 1.095989 3.459009 3.406080 2.169408 3.929822 7.709640 5.795744 8.816286 5.297933 8.941729 7.265503 7.499453 6.386954 2.355387 9.814844 5.003921 0.000000 5.010591 7.008373 4.841931 8.644337 5.040417 6.215923 2.213516 6.197309 5.089642 2.731682 5.723839 6.511756 4.974800 7.314946 4.297441 7.121280 2.765400 2.178034 3.451825 1.091319 3.418323 3.942508 2.181913 7.040767 4.869754 7.439711 4.693763 8.124566 7.041361 7.962416 3.898770 3.757873 9.338543 5.961709 4.353784 0.000000 10.389244 3.961932 1.761423 3.900208 4.170969 1.009826 3.472364 11.264572 10.556670 4.892269 11.139726 2.914422 2.537585 2.444416 2.878242 2.021963 3.609164 6.052816 7.272273 6.283147 8.603993 8.480509 7.646853 3.676737 3.555138 2.385461 2.334468 2.822938 2.696161 4.408217 2.261683 5.157392 4.240409 4.230453 7.409547 5.583326 0.000000 2.932953 9.071605 8.804589 11.417377 6.576117 9.784875 6.459130 2.639451 4.409136 4.609105 3.690222 9.380922 8.152468 10.476244 6.987864 10.211976 5.911100 3.456102 2.187527 3.944989 2.175506 1.094169 3.454561 9.966531 7.863647 11.025901 7.499271 11.222760 9.615894 9.979189 8.144284 4.708162 12.226053 7.487801 2.521977 5.036206 9.427541 0.000000 2.937925 9.366203 7.355081 11.147372 7.189623 8.667093 4.747265 4.405758 2.633721 4.665531 3.752268 8.981808 7.448423 9.840441 6.694961 9.603636 5.159804 3.446774 3.927891 2.184389 2.172580 3.453683 1.094577 9.469845 7.218860 9.970622 7.090049 10.590405 9.453122 10.339197 6.393531 5.544387 11.856425 8.163776 5.023752 2.534641 8.080343 4.343002 0.000000 2.369741 11.956651 11.013602 14.240903 9.645738 12.528316 8.562085 2.665554 3.461692 7.427868 1.034024 11.994667 10.615127 13.187570 9.798959 13.132802 8.469448 6.090401 5.370113 5.766855 3.608251 4.091173 4.593396 12.356872 10.085660 13.518939 10.445735 14.194191 12.736262 12.925787 10.198785 7.822709 15.093108 10.548978 6.020119 6.635463 11.963775 3.825455 4.720158 0.000000 2.377714 11.917246 10.461035 14.029384 9.699762 12.096887 7.994432 3.506868 2.702583 7.332365 1.033843 11.742140 10.279345 12.869359 9.601342 12.841005 8.159287 5.985957 5.657270 5.286237 3.539736 4.507591 4.023633 12.062136 9.754215 13.066269 10.226912 13.894935 12.582092 12.908837 9.572561 7.927223 14.852846 10.623906 6.520645 5.945143 11.459161 4.646336 3.783545 1.725395 0.000000 C12H18N2O8S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2019999999998 AuxInfo=1/0/N:19,20,22,23,16,18,21,14,12,13,15,17,11,10,6,4,2,3,5,7,8,9,1/E:(1,2)(3,4)(21,22)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,20.1,21.1,22.1/rA:41SOOOOOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;;s1;s2;s3s12;s4s12;s5s13;s6s14;s7s10s15;s10;s18;s18;s1;s19s21;s20s21;s12;s13;s14;s15;s16;s16;s2;s3;s10;s4;s5;s19;s20;s6;s22;s23;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8082346 0.0684969 0.0663411 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= 15931 NPrTT= 80736 LenC2= 12086 LenP2D= 37498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.15D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1575.03104716758 -1574.57560168636 0.455445481223 -1575.09301708626 -0.517415399901 -1574.41461869752 0.678398388738 -1575.73993732810 -1.325318630581 -1575.66981283987 0.070124488233 -1575.73324146528 -0.063428625415 -1575.77464839468 -0.041406929400 -1575.78017845305 -0.005530058362 -1575.78030748143 -0.000129028383 -1575.78034537806 -0.000037896633 -1575.78035065837 -0.000005280312 -1575.78041810615 -0.000067447773 -1575.78041838115 -0.000000275000 -1575.78041834543 0.000000035711 -1575.78041859647 -0.000000251031 -1575.78041863490 -0.000000038438 -1575.78041863782 -0.000000002917 -1575.78041863859 -0.000000000768 -1575.78041863867 -0.000000000084 -1575.78041863869 -0.000000000013 -1575.78041864 21 1.569475659441e+03 -7.936837554149e+03 2.675419442723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132249. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.05D+02 1.40D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.46D+02 4.08D+00. 123 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 6.23D-01 1.26D-01. 123 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 4.08D-04 1.97D-03. 102 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.08D-07 2.98D-05. 10 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 8.04D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.54D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 607 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.787 -5.257 181.490 -4.294 -10.072 130.610 461.596 -21.287 440.746 9.771 -43.693 242.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3773.100S Sun Dec 3 06:18:36 2017 -88.31258 -18.80284 -18.80080 -18.78918 -18.77969 -18.77572 -18.77042 -18.77014 -18.74695 -14.06827 -14.03405 -10.03738 -9.99086 -9.98967 -9.98739 -9.98546 -9.98311 -9.96554 -9.95624 -9.94535 -9.94268 -9.94185 -9.93214 -7.90333 -5.92297 -5.92191 -5.92037 -0.99425 -0.98392 -0.98352 -0.95868 -0.95506 -0.94281 -0.91771 -0.89388 -0.88790 -0.82181 -0.81206 -0.73970 -0.73009 -0.71354 -0.69593 -0.66345 -0.64117 -0.60861 -0.60023 -0.57920 -0.54485 -0.54132 -0.52422 -0.50900 -0.50431 -0.49421 -0.48414 -0.48055 -0.47262 -0.45512 -0.44960 -0.44704 -0.43687 -0.43534 -0.42370 -0.41306 -0.40953 -0.39732 -0.39547 -0.39262 -0.39029 -0.38215 -0.37673 -0.36519 -0.35570 -0.35270 -0.34602 -0.34005 -0.33106 -0.30740 -0.30342 -0.29136 -0.27692 -0.26780 -0.26306 -0.26045 -0.25642 -0.24919 -0.24709 -0.24520 -0.24332 -0.24009 -0.23632 -0.22617 -0.21378 -0.09591 -0.08594 -0.06925 -0.05125 -0.02045 -0.01269 -0.00540 0.00661 0.02243 0.04890 0.05318 0.06557 0.07114 0.07610 0.07894 0.08296 0.09381 0.10132 0.10829 0.11476 0.12072 0.12297 0.12670 0.13675 0.13853 0.14244 0.14446 0.15285 0.15812 0.16606 0.17527 0.18173 0.19239 0.19882 0.20617 0.21832 0.22752 0.22974 0.23339 0.24449 0.25463 0.25652 0.27271 0.27777 0.28358 0.29000 0.30566 0.30723 0.31502 0.32107 0.32447 0.33480 0.33596 0.34691 0.35263 0.35657 0.36181 0.36542 0.37123 0.37573 0.38172 0.38653 0.39145 0.39788 0.40944 0.41983 0.42234 0.42428 0.43281 0.43996 0.45330 0.45956 0.47202 0.47727 0.50052 0.50465 0.52133 0.52339 0.54336 0.54721 0.55263 0.56678 0.58649 0.59234 0.59443 0.59864 0.60898 0.61888 0.62991 0.64087 0.64457 0.65123 0.67587 0.67733 0.69021 0.70697 0.71158 0.73854 0.73970 0.76834 0.77635 0.78522 0.78848 0.80195 0.81041 0.81230 0.82145 0.82984 0.84371 0.86422 0.87880 0.88929 0.89249 0.90706 0.90828 0.92605 0.93049 0.93685 0.94029 0.94738 0.96438 0.97005 0.97370 0.99107 1.00511 1.02271 1.03077 1.05741 1.07708 1.10229 1.10464 1.10886 1.11379 1.14139 1.15621 1.16742 1.19509 1.21303 1.22931 1.25801 1.29663 1.31157 1.35037 1.35826 1.38360 1.39981 1.41314 1.45147 1.52626 1.58714 1.64851 1.66824 1.69744 1.75957 1.81839 5.03358 5.05078 5.09455 7.35318 22.26108 22.38994 22.44186 22.51722 22.53977 22.54567 22.58003 22.59873 22.60622 22.62442 22.68719 22.74871 31.37704 31.48112 41.42741 41.43635 41.45876 41.47042 41.49188 41.51390 41.53657 41.55420 191.59370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.946123 -0.544342 -0.487849 -0.501382 -0.522673 -0.456324 -0.320377 -0.542167 -0.537745 -0.434125 -0.717143 -0.044364 -0.165347 -0.181554 -0.229072 -0.297906 0.195661 0.501712 -0.430420 -0.318559 -0.061811 -0.203566 -0.225483 0.254705 0.250043 0.259318 0.288479 0.190650 0.197139 0.405627 0.400926 0.389015 0.365217 0.413243 0.246776 0.317994 0.362265 0.283984 0.283606 0.336840 0.332885 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 S O O O O O O O O N N C C C C C C C C C C C C 0.946123 -0.138715 -0.086923 -0.136165 -0.109429 -0.094059 -0.320377 -0.542167 -0.537745 -0.045110 -0.047418 0.210341 0.084696 0.077764 0.059407 0.089884 0.195661 0.501712 -0.183645 -0.000565 -0.061811 0.080418 0.058123 0.00000 2.44409155e+00 1.39814308e+00 1.37232947e+00 3.23787371e+02 -5.25686756e+00 1.81490114e+02 -4.29390551e+00 -1.00721239e+01 1.30610053e+02 -14.5920 -5.1872 -0.0015 -0.0005 0.0017 3.1715 12.4223 18.7805 34.9964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2408 18.4068 34.8635 43.2510 55.3964 62.0753 76.8097 90.3272 107.7069 122.3210 128.1185 143.7555 154.4206 199.9259 212.1968 231.8267 240.0731 262.4716 269.5963 274.8459 285.8087 295.4791 315.1752 336.6176 340.3932 351.6982 373.9544 387.3833 393.9697 414.7865 429.5155 445.5318 472.8995 479.9181 526.6328 542.3569 558.5504 565.1751 597.4032 619.5992 643.6348 657.9695 675.0099 734.2731 737.2582 763.7041 782.4896 795.7629 807.8669 818.0788 833.1298 839.7049 866.3791 874.3387 908.1858 937.4694 940.4345 960.5879 969.7388 971.4834 991.3099 995.2955 1000.6559 1004.0370 1040.5074 1052.9741 1056.4895 1071.1998 1092.2814 1097.7708 1123.5463 1177.5743 1184.3492 1197.4665 1200.7899 1227.8829 1263.3736 1269.3079 1273.8105 1280.9935 1295.6754 1300.5328 1325.2063 1331.0649 1354.8587 1378.0512 1385.8609 1396.7411 1408.2604 1424.3107 1445.7091 1463.2654 1477.6138 1485.8062 1533.9056 1541.9425 1592.7537 1601.4497 1606.0199 2952.8394 2966.0091 2989.7295 2998.2956 3006.9970 3026.2104 3133.9967 3137.7745 3159.8021 3168.1930 3187.1058 3195.5086 3214.2325 3363.5327 3367.9522 3477.9671 3531.0397 3603.5151 6.3700 7.4632 5.6070 3.9959 5.3746 7.1873 9.1053 6.1278 1.7082 5.7762 7.1042 7.9952 3.7335 6.1014 6.0369 4.5459 5.7618 3.8260 2.0889 2.4757 2.3958 7.7576 4.5999 5.7541 7.5195 5.1435 5.4025 5.4249 5.6393 2.9885 7.4878 5.3380 4.0134 5.8317 5.2573 3.1587 2.0740 2.1723 3.0601 7.0847 5.5763 1.5209 1.7431 1.3208 2.7629 3.0872 2.7590 2.7837 2.6859 1.5091 1.2566 2.6448 1.3590 1.5267 4.0667 2.9637 4.4794 4.2105 1.5002 4.6597 5.1990 5.1709 1.3521 5.6182 2.6890 2.9945 2.4202 1.4874 2.5078 2.9267 1.3077 1.2518 1.1234 1.5278 1.6754 1.1720 1.5844 1.1344 1.2427 1.1673 1.1960 1.3358 1.2493 1.2088 1.2826 1.5526 3.3040 1.7473 3.7582 1.5489 1.4396 1.1304 2.3661 1.1163 1.0871 2.3776 4.9398 4.9177 6.8326 1.0597 1.0815 1.0845 1.1019 1.0866 1.0889 1.0679 1.0900 1.0912 1.0959 1.0667 1.0954 1.0677 1.0414 1.0764 1.0647 1.1000 1.0669 0.0005 0.0015 0.0040 0.0044 0.0097 0.0163 0.0317 0.0295 0.0117 0.0509 0.0687 0.0973 0.0525 0.1437 0.1602 0.1439 0.1957 0.1553 0.0895 0.1102 0.1153 0.3991 0.2692 0.3842 0.5133 0.3748 0.4451 0.4797 0.5157 0.3029 0.8139 0.6243 0.5288 0.7914 0.8591 0.5474 0.3812 0.4088 0.6435 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