Gaussian 09 GINC-KIMIK2034 CBGUSER 000148376 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 492.2865999999999 0 1 AuxInfo=1/0/N:25,26,23,24,17,15,19,16,21,27,18,20,28,22,1,13,14,9,11,10,12,5,6,7,8,4,2,3/E:(1,2)(3,4)(16,17)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,21.2,22.1,23.1,24.1,25.1/rA:45BrSSSO1O1O1O1N2N2NN2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;;s3;;;;s2;s2;s9s15;s10s16;s4s18;s3;s9s11;s4s10s12;s20;s20;s23;s24;s1s25s26;s12s13s14;s15;s15;s16;s16;s17;s17;s19;s21;s11;s23;s24;s25;s26;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8152.inp" -scrdir="/scratch/" chk=000148376.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148376 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 79 32 32 32 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 2 3 3 3 3 4 4 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 20 20 21 23 23 24 24 25 25 26 26 27 5 6 15 16 7 8 11 20 19 22 17 21 18 22 21 37 22 28 28 42 43 28 44 45 17 29 30 18 31 32 33 34 19 35 23 24 36 25 38 26 39 27 40 27 41 1.8899 1.4529 1.453 1.7658 1.7782 1.4503 1.4501 1.7081 1.7676 1.715 1.716 1.4593 1.2822 1.3755 1.3146 1.4199 1.0278 1.3569 1.3124 1.3756 1.0135 1.0147 1.3795 1.0141 1.0142 1.5165 1.095 1.0942 1.4886 1.0946 1.0947 1.0975 1.0959 1.372 1.0808 1.3841 1.3843 1.1022 1.395 1.0856 1.3948 1.0856 1.3949 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 5 5 6 6 15 7 7 7 8 8 11 19 17 18 3 3 21 22 28 28 42 28 28 44 2 2 2 17 17 29 2 2 2 18 18 31 9 9 9 15 15 33 10 10 16 4 4 18 3 3 23 9 9 11 4 4 10 20 20 25 20 20 26 23 23 27 24 24 27 1 1 25 12 12 13 2 2 2 2 2 2 3 3 3 3 3 3 4 9 10 11 11 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 6 15 16 15 16 16 8 11 20 11 20 20 22 21 22 21 37 37 28 42 43 43 44 45 45 17 29 30 29 30 30 18 31 32 31 32 32 15 33 34 33 34 34 16 19 19 18 35 35 23 24 24 11 36 36 10 12 12 25 38 38 26 39 39 27 40 40 27 41 41 25 26 26 13 14 14 120.6154 108.2154 107.5689 108.209 107.5691 103.3344 120.4381 109.3935 108.0263 109.2572 107.0087 100.9161 89.1875 114.0742 108.4077 124.8468 117.2203 117.6456 117.6789 123.5814 120.4756 115.9428 121.5003 121.044 117.4557 112.2375 107.1321 107.671 110.7319 110.1094 108.8259 111.3785 107.5321 107.6273 110.5807 110.9411 108.6478 109.8352 113.111 108.4494 109.7399 109.137 106.4453 117.9024 116.7767 125.3209 109.1806 121.6467 129.1727 119.2134 119.2271 121.5595 121.2369 124.8593 113.9005 116.4475 117.7558 125.7968 119.2169 121.8297 118.9519 119.2189 121.9141 118.8648 120.0006 119.0815 120.9178 120.0011 119.0937 120.905 119.9637 120.0332 120.003 120.3922 127.8453 111.7625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 5 5 5 6 6 6 16 16 16 5 5 5 6 6 6 15 15 15 7 7 8 8 20 20 7 7 8 8 11 11 22 22 19 19 21 21 21 17 17 22 22 18 18 3 3 37 37 28 28 22 22 42 42 43 43 44 44 45 45 2 2 2 29 29 29 30 30 30 2 2 31 31 32 32 10 10 16 16 3 3 24 24 3 3 23 23 20 20 38 38 20 20 39 39 23 23 40 40 24 24 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 20 20 20 20 20 20 19 19 22 22 17 17 17 21 21 18 18 22 22 21 21 21 21 22 22 28 28 28 28 28 28 28 28 28 28 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 17 29 30 17 29 30 17 29 30 18 31 32 18 31 32 18 31 32 21 37 21 37 21 37 23 24 23 24 23 24 18 35 10 12 15 33 34 11 36 16 19 4 12 9 36 9 36 4 10 13 14 12 14 12 14 12 13 12 13 9 33 34 9 33 34 9 33 34 10 19 10 19 10 19 4 35 4 35 25 38 25 38 26 39 26 39 27 40 27 40 27 41 27 41 1 26 1 26 1 25 1 25 -69.1212 52.6298 169.5406 63.1513 -175.0977 -58.1869 177.0139 -61.2351 55.6757 65.6754 -55.6274 -172.514 -65.6686 173.0286 56.142 -179.993 58.7042 -58.1825 -156.2901 17.39 -22.5097 151.1704 90.0063 -96.3136 -24.737 155.2644 -155.7837 24.2177 89.9961 -90.0026 -0.0049 -179.9533 0.006 -179.9956 -119.6725 3.3059 121.1362 179.8175 0.5106 -179.996 0.0008 -0.0049 179.9968 178.0413 -2.5808 4.3857 -176.2364 -89.9931 90.0051 -0.0092 179.9961 -0.0371 179.9584 -179.8436 0.1519 -179.9715 0.0335 -0.0294 179.9756 60.2635 -64.6794 179.0323 -59.4084 175.6487 59.3604 -179.8075 55.2497 -61.0386 -90.0022 90.0013 29.5058 -150.4907 150.1296 -29.8669 0.0034 179.9468 180.0 -0.0567 179.9984 -0.4519 -0.003 179.5467 -179.9944 0.5578 0.007 -179.4408 0.002 179.888 -179.5608 0.3253 -0.01 -179.8473 179.4547 -0.3826 -179.9289 -0.0051 0.1872 -179.889 179.9329 0.0092 -0.2328 179.8435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 270 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 45 45 45 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= 22791 NPrTT= 112722 LenC2= 18515 LenP2D= 53910. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 7.59D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00204 0.00290 0.00649 0.00711 0.00904 0.01102 0.01265 0.01345 0.01527 0.01803 0.01834 0.01932 0.02005 0.02043 0.02153 0.02157 0.02161 0.02190 0.02204 0.02236 0.02273 0.02295 0.02451 0.02526 0.02561 0.03035 0.03207 0.04130 0.04639 0.04824 0.05354 0.05496 0.05950 0.06322 0.06927 0.07433 0.08020 0.08079 0.08367 0.09218 0.10233 0.10639 0.10804 0.11332 0.11825 0.12148 0.12763 0.13517 0.14833 0.15467 0.15527 0.15795 0.15922 0.15976 0.16002 0.16014 0.16042 0.16058 0.16194 0.16525 0.16716 0.18421 0.18789 0.19012 0.20932 0.21940 0.22073 0.22648 0.22960 0.23252 0.23329 0.23586 0.24100 0.24868 0.24906 0.25156 0.25349 0.26070 0.27127 0.27680 0.27796 0.29322 0.31323 0.31671 0.33139 0.33473 0.33748 0.33975 0.34090 0.34223 0.34270 0.34299 0.34345 0.34369 0.35065 0.35182 0.35255 0.35343 0.35897 0.36752 0.39812 0.42215 0.43043 0.43122 0.43326 0.44878 0.45302 0.45322 0.45433 0.46557 0.46629 0.47655 0.48001 0.48235 0.48995 0.49582 0.49917 0.54470 0.55614 0.57650 0.61131 0.65192 0.74949 0.93929 0.94879 0.95481 1.01252 2.27393 RFO step: Lambda=-9.27374322D-08. 1 2 3 0.00235080 0.00000561 0.00000000 0.00000103 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.72701 3.10563 3.09327 3.71410 3.90330 3.06449 3.06091 3.44300 3.58825 3.36987 3.52077 2.79028 2.46162 2.65261 2.54923 2.63166 1.93791 2.56471 2.54943 2.59441 1.96967 1.92539 2.60221 1.92134 1.92255 2.90103 2.08159 2.08394 2.76950 2.07777 2.07626 2.10673 2.09316 2.63320 2.05550 2.65371 2.65104 2.08788 2.67231 2.06854 2.67364 2.07564 2.66632 2.06566 2.66496 2.06635 2.07608 1.90600 1.90152 1.84131 1.89061 1.83300 2.14517 1.85603 1.86740 1.83427 1.92106 1.81132 1.53194 2.05282 1.96770 2.12815 2.04152 2.11216 2.10183 2.00490 2.13775 2.13901 2.13659 2.03866 2.09568 1.91421 1.84073 1.78714 1.96663 1.97411 1.96656 1.91129 1.76251 1.75024 2.00169 2.01104 1.98842 1.93447 2.00139 1.88595 1.90120 1.86493 1.86994 2.09194 2.01852 2.17225 1.94589 2.10880 2.22825 2.03622 2.07587 2.17105 2.09117 2.20816 1.98384 1.96061 2.05942 2.26289 2.05684 2.10537 2.12097 2.05032 2.15487 2.07714 2.06976 2.10043 2.11300 2.07654 2.08211 2.12449 2.06306 2.07817 2.14186 2.16243 2.03834 2.08239 -1.20359 0.91853 2.97901 1.04686 -3.11420 -1.05372 3.04256 -1.11851 0.94198 1.06403 -1.05380 -3.09710 -1.21809 2.94726 0.90397 3.10413 0.98629 -1.05700 -2.63082 0.56624 -0.33183 2.86522 1.68579 -1.40034 0.15317 -2.99846 -2.21639 0.91516 2.11151 -1.04013 0.01023 -3.10940 -0.01433 3.10516 -1.80972 0.35163 2.43551 3.09653 -0.03774 3.10332 -0.00677 0.01457 -3.10167 -3.04142 0.09374 0.04249 -3.10553 -3.06361 0.05143 -0.02082 3.11208 -0.02062 3.12988 -3.10425 0.04625 -3.00099 0.13232 -0.02708 3.10623 1.47888 -0.73880 -2.75345 -0.56582 -2.78350 1.48502 -2.82150 1.24400 -0.77065 -1.49148 1.61568 0.47491 -2.70112 2.83521 -0.34082 -0.00467 3.11309 -3.11313 0.00463 3.12988 -0.01543 -0.00106 3.13682 -3.12672 0.05983 0.00400 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0.00002 0.00006 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00009 0.00008 0.00010 -0.00017 -0.00002 -0.00003 0.00007 0.00002 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00011 0.00005 0.00007 0.00005 -0.00006 0.00004 0.00004 0.00007 0.00000 0.00002 0.00019 -0.00002 -0.00002 -0.00016 0.00003 0.00000 0.00002 -0.00005 -0.00004 0.00005 0.00005 -0.00005 0.00002 -0.00010 0.00003 0.00011 -0.00011 0.00004 0.00006 -0.00002 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00007 -0.00005 -0.00002 0.00004 0.00001 -0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00141 0.00131 0.00129 0.00151 0.00141 0.00140 0.00159 0.00149 0.00147 0.00153 0.00150 0.00157 0.00149 0.00145 0.00153 0.00144 0.00140 0.00148 -0.00024 -0.00055 -0.00027 -0.00058 -0.00031 -0.00061 0.00020 0.00027 0.00019 0.00026 0.00019 0.00026 0.00001 0.00016 0.00005 0.00013 -0.00023 -0.00014 -0.00013 0.00015 0.00000 0.00003 0.00011 -0.00010 -0.00018 -0.00040 -0.00026 -0.00008 0.00005 -0.00018 -0.00009 -0.00013 0.00007 0.00014 -0.00006 -0.00028 -0.00048 -0.00047 -0.00027 0.00010 0.00030 -0.00029 -0.00025 -0.00031 -0.00029 -0.00025 -0.00030 -0.00018 -0.00014 -0.00019 -0.00051 -0.00059 -0.00053 -0.00061 -0.00050 -0.00058 -0.00007 -0.00023 0.00001 -0.00015 0.00008 0.00009 0.00000 0.00001 -0.00012 0.00012 -0.00004 0.00019 0.00001 -0.00002 0.00001 -0.00002 0.00006 0.00008 -0.00016 -0.00015 -0.00001 0.00001 0.00002 0.00004 -0.00003 -0.00005 -0.00004 -0.00006 -0.00002 -0.00002 -0.00010 -0.00009 0.00055 -0.00005 0.00005 -0.00009 -0.00013 0.00000 -0.00022 -0.00009 -0.00006 0.00005 -0.00001 0.00001 -0.00001 0.00007 -0.00008 0.00004 -0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00006 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00004 0.00017 -0.00019 -0.00001 0.00041 -0.00051 -0.00015 0.00020 0.00009 0.00007 0.00003 -0.00028 0.00001 0.00005 -0.00005 -0.00007 0.00004 0.00009 -0.00003 0.00003 0.00000 -0.00002 0.00005 0.00007 0.00005 0.00018 0.00007 -0.00011 -0.00021 0.00012 -0.00003 0.00019 -0.00039 0.00003 0.00005 0.00000 0.00007 -0.00016 0.00000 0.00010 0.00009 0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00005 0.00005 -0.00003 -0.00003 0.00006 -0.00004 -0.00002 0.00008 -0.00001 -0.00007 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00003 0.00004 -0.00007 0.00130 0.00119 0.00113 0.00146 0.00135 0.00129 0.00170 0.00160 0.00154 0.00227 0.00233 0.00236 0.00205 0.00211 0.00214 0.00211 0.00218 0.00221 0.00041 -0.00089 0.00040 -0.00090 0.00035 -0.00095 0.00031 0.00023 0.00040 0.00032 0.00046 0.00037 0.00006 -0.00019 0.00002 0.00011 -0.00064 -0.00065 -0.00063 -0.00022 0.00002 0.00014 0.00015 -0.00010 -0.00020 -0.00074 -0.00095 0.00061 0.00040 -0.00012 -0.00001 0.00006 0.00020 0.00009 -0.00005 -0.00010 -0.00023 -0.00097 -0.00084 0.00017 0.00030 -0.00055 -0.00050 -0.00051 -0.00063 -0.00058 -0.00058 -0.00051 -0.00046 -0.00046 0.00001 0.00000 -0.00032 -0.00033 -0.00015 -0.00016 -0.00013 0.00014 -0.00012 0.00015 -0.00006 -0.00012 0.00003 -0.00004 0.00005 0.00036 -0.00004 0.00027 -0.00003 -0.00009 0.00004 -0.00003 0.00006 0.00009 -0.00024 -0.00021 0.00003 0.00004 0.00009 0.00011 -0.00004 -0.00006 -0.00007 -0.00009 3.72698 3.10562 3.09317 3.71401 3.90385 3.06443 3.06096 3.44291 3.58812 3.36987 3.52055 2.79019 2.46156 2.65266 2.54922 2.63168 1.93790 2.56478 2.54936 2.59445 1.96960 1.92540 2.60222 1.92134 1.92255 2.90105 2.08160 2.08393 2.76944 2.07775 2.07627 2.10675 2.09317 2.63321 2.05550 2.65372 2.65101 2.08789 2.67230 2.06854 2.67364 2.07561 2.66635 2.06566 2.66493 2.06636 2.07612 1.90617 1.90133 1.84131 1.89103 1.83249 2.14502 1.85624 1.86750 1.83433 1.92109 1.81103 1.53195 2.05288 1.96764 2.12808 2.04156 2.11225 2.10180 2.00493 2.13775 2.13899 2.13664 2.03873 2.09573 1.91439 1.84080 1.78703 1.96642 1.97423 1.96652 1.91148 1.76212 1.75027 2.00174 2.01104 1.98850 1.93431 2.00139 1.88605 1.90128 1.86494 1.86990 2.09195 2.01850 2.17227 1.94587 2.10877 2.22830 2.03628 2.07584 2.17102 2.09123 2.20811 1.98382 1.96069 2.05942 2.26282 2.05684 2.10538 2.12095 2.05035 2.15489 2.07708 2.06976 2.10042 2.11300 2.07652 2.08208 2.12453 2.06304 2.07820 2.14186 2.16246 2.03838 2.08232 -1.20230 0.91971 2.98014 1.04832 -3.11285 -1.05243 3.04426 -1.11691 0.94352 1.06630 -1.05147 -3.09474 -1.21604 2.94937 0.90611 3.10624 0.98847 -1.05480 -2.63041 0.56535 -0.33143 2.86432 1.68613 -1.40130 0.15348 -2.99824 -2.21598 0.91549 2.11196 -1.03975 0.01029 -3.10958 -0.01431 3.10527 -1.81036 0.35098 2.43488 3.09631 -0.03772 3.10346 -0.00662 0.01447 -3.10187 -3.04216 0.09279 0.04310 -3.10513 -3.06372 0.05142 -0.02075 3.11227 -0.02054 3.12983 -3.10435 0.04602 -3.00196 0.13148 -0.02691 3.10653 1.47833 -0.73930 -2.75396 -0.56645 -2.78408 1.48444 -2.82201 1.24355 -0.77112 -1.49147 1.61568 0.47459 -2.70145 2.83506 -0.34098 -0.00480 3.11323 -3.11325 0.00478 3.12982 -0.01555 -0.00103 3.13678 -3.12667 0.06019 0.00396 -3.09237 -0.00025 3.14001 -3.13803 0.00224 -0.00552 -3.13644 3.09290 -0.03803 3.12567 -0.00157 -0.01459 3.14136 -3.12256 0.00456 0.00809 3.13521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000018 0.008786 0.002352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.536640e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 2 3 3 3 3 4 4 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 20 20 21 23 23 24 24 25 25 26 26 27 5 6 15 16 7 8 11 20 19 22 17 21 18 22 21 37 22 28 28 42 43 28 44 45 17 29 30 18 31 32 33 34 19 35 23 24 36 25 38 26 39 27 40 27 41 1.9722 1.6434 1.6369 1.9654 2.0655 1.6217 1.6198 1.822 1.8988 1.7833 1.8631 1.4766 1.3026 1.4037 1.349 1.3926 1.0255 1.3572 1.3491 1.3729 1.0423 1.0189 1.377 1.0167 1.0174 1.5352 1.1015 1.1028 1.4656 1.0995 1.0987 1.1148 1.1077 1.3934 1.0877 1.4043 1.4029 1.1049 1.4141 1.0946 1.4148 1.0984 1.411 1.0931 1.4102 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 5 5 6 6 15 7 7 7 8 8 11 19 17 18 3 3 21 22 28 28 42 28 28 44 2 2 2 17 17 29 2 2 2 18 18 31 9 9 9 15 15 33 10 10 16 4 4 18 3 3 23 9 9 11 4 4 10 20 20 25 20 20 26 23 23 27 24 24 27 1 1 25 12 12 13 2 2 2 2 2 2 3 3 3 3 3 3 4 9 10 11 11 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 6 15 16 15 16 16 8 11 20 11 20 20 22 21 22 21 37 37 28 42 43 43 44 45 45 17 29 30 29 30 30 18 31 32 31 32 32 15 33 34 33 34 34 16 19 19 18 35 35 23 24 24 11 36 36 10 12 12 25 38 38 26 39 39 27 40 40 27 41 41 25 26 26 13 14 14 118.9505 109.2057 108.9492 105.4995 108.3242 105.0231 122.9091 106.343 106.9942 105.0958 110.0687 103.7807 87.7735 117.6182 112.7406 121.9342 116.9703 121.0177 120.4261 114.8723 122.4839 122.5563 122.4176 116.8066 120.0736 109.6762 105.4661 102.3958 112.6797 113.1083 112.6753 109.5088 100.9843 100.2816 114.6885 115.224 113.9283 110.8372 114.6714 108.0567 108.9306 106.8526 107.1398 119.8594 115.6527 124.4609 111.4912 120.8254 127.6694 116.667 118.9385 124.3918 119.8152 126.518 113.6657 112.3345 117.9964 129.6542 117.8483 120.6288 121.5225 117.4744 123.4652 119.0114 118.5883 120.3456 121.0661 118.9768 119.2962 121.7241 118.2047 119.0706 122.7197 123.8979 116.7883 119.312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 6 16 16 16 5 5 5 6 6 6 15 15 15 7 7 8 8 20 20 7 7 8 8 11 11 22 22 19 19 21 21 21 17 17 22 22 18 18 3 3 37 37 28 28 22 22 42 42 43 43 44 44 45 45 2 2 2 29 29 29 30 30 30 2 2 31 31 32 32 10 10 16 16 3 3 24 24 3 3 23 23 20 20 38 38 20 20 39 39 23 23 40 40 24 24 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 20 20 20 20 20 20 19 19 22 22 17 17 17 21 21 18 18 22 22 21 21 21 21 22 22 28 28 28 28 28 28 28 28 28 28 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 17 29 30 17 29 30 17 29 30 18 31 32 18 31 32 18 31 32 21 37 21 37 21 37 23 24 23 24 23 24 18 35 10 12 15 33 34 11 36 16 19 4 12 9 36 9 36 4 10 13 14 12 14 12 14 12 13 12 13 9 33 34 9 33 34 9 33 34 10 19 10 19 10 19 4 35 4 35 25 38 25 38 26 39 26 39 27 40 27 40 27 41 27 41 1 26 1 26 1 25 1 -68.9608 52.6276 170.6848 59.9809 -178.4307 -60.3735 174.3258 -64.0858 53.9714 60.9645 -60.3785 -177.4508 -69.7912 168.8658 51.7935 177.8534 56.5105 -60.5618 -150.7348 32.443 -19.0126 164.1651 96.5886 -80.2337 8.7761 -171.7994 -126.9895 52.435 120.9806 -59.5949 0.5859 -178.1553 -0.8209 177.9126 -103.6895 20.1471 139.5443 177.418 -2.1625 177.8074 -0.3881 0.8347 -177.7127 -174.2608 5.3711 2.4344 -177.9337 -175.5317 2.9466 -1.1926 178.3088 -1.1817 179.3288 -177.8606 2.6498 -171.9439 7.5815 -1.5515 177.9739 84.7338 -42.3299 -157.7612 -32.4193 -159.483 85.0856 -161.6602 71.2761 -44.1552 -85.4553 92.5718 27.2102 -154.7628 162.4454 -19.5275 -0.2673 178.367 -178.3692 0.2651 179.3291 -0.884 -0.0606 179.7263 -179.1477 3.4279 0.2292 -177.1953 -0.013 179.9147 -179.7979 0.1299 -0.3193 -179.71 177.2239 -2.1668 179.0862 -0.0925 -0.841 179.9803 -178.9073 0.2645 0.468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 492.2865999999999 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6.954831 4.514588 1.708133 8.456097 3.751347 4.803105 2.581898 2.579631 2.355566 6.939083 0.000000 5.839076 5.654528 9.124494 2.637174 5.239312 6.108262 9.966900 9.845553 8.096121 2.378308 8.444053 0.000000 3.555141 5.341607 7.373280 3.447830 4.626949 5.554351 8.160495 8.109310 7.287283 3.255245 7.039096 2.332653 0.000000 4.863542 7.257686 9.279734 4.613620 6.471886 7.663736 9.864328 10.164422 9.167687 4.457519 8.918031 2.418110 2.280879 0.000000 8.707972 1.765825 6.037132 6.512572 2.613987 2.613952 7.158320 6.218917 2.435412 4.896251 4.582646 7.204409 7.022937 8.842490 0.000000 7.766139 1.778156 7.408425 3.981424 2.613877 2.613949 8.560073 7.752205 4.665820 2.454377 6.186040 4.807884 5.243871 6.830644 2.779986 0.000000 8.845670 2.728489 5.068862 7.614106 3.209350 3.151257 6.167129 5.102703 1.459346 6.087610 3.649247 8.279754 7.729142 9.669800 1.516473 4.168491 0.000000 6.898537 2.703212 7.800198 2.523860 3.141996 3.141980 8.942230 8.194928 5.693426 1.375463 6.797191 3.500353 4.108978 5.624124 4.132694 1.488554 5.385432 0.000000 6.846931 3.546808 8.390595 1.715000 4.169091 3.424783 9.616114 8.620586 6.600680 2.339824 7.581812 3.728280 4.298685 5.844535 5.012493 2.541624 6.172342 1.372033 0.000000 4.657970 5.430109 1.767600 7.884056 4.562628 5.301653 2.610419 2.593626 4.626665 6.974884 2.680608 7.841695 5.886361 7.790645 6.248091 6.937948 5.648851 6.996772 7.462485 0.000000 7.425666 3.531888 2.775911 7.921401 3.182746 3.748731 3.892913 3.044826 1.282230 6.461492 1.419942 8.253430 7.103068 9.099933 3.360608 5.271432 2.302263 6.071622 6.819438 3.537970 0.000000 5.997881 4.512399 8.561532 1.715995 4.354809 4.899562 9.544129 9.149646 7.196209 1.314634 7.786956 1.356935 2.638700 3.609451 6.076095 3.571332 7.208012 2.182236 2.408818 7.402081 7.402383 0.000000 4.161218 6.081792 2.725451 8.041602 4.974408 6.161483 2.949254 3.828728 5.417756 7.029753 3.453414 7.564765 5.517505 7.139980 7.008706 7.407618 6.567886 7.315638 7.856430 1.384058 4.503410 7.360365 0.000000 4.161690 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2.462910 9.769427 4.418914 6.204827 2.895230 3.656404 2.581348 7.697401 1.025499 9.214591 7.684631 9.598344 4.820126 6.987117 4.048948 7.758031 8.822240 3.341936 2.112550 8.699630 4.124330 3.918020 5.238485 5.077994 5.610298 8.747308 4.574473 5.874381 6.693727 7.570311 4.556726 4.585940 9.242717 3.027388 0.000000 5.111927 7.708947 2.913729 10.427398 6.172183 8.506879 2.505885 4.157707 6.391478 8.573614 4.172666 9.004647 7.424154 8.486605 8.124556 9.068310 7.675626 9.212909 10.179830 2.176348 5.397811 9.093660 1.094623 3.463326 2.194669 3.944665 3.435370 8.215477 7.865872 9.219502 8.816728 9.964289 7.876403 8.485038 10.883481 5.604374 4.208523 0.000000 5.099962 3.556053 3.021655 6.361693 1.980478 4.342439 4.522540 3.178949 4.027461 4.619033 3.184113 5.651586 4.618943 6.200263 4.623183 4.906114 4.653919 4.984761 5.876705 2.207682 3.171283 5.277561 3.486161 1.098382 3.956399 2.171528 3.425301 5.341687 4.640951 5.592270 4.932362 5.784253 4.665972 5.727717 6.519128 2.934166 3.867099 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2.043282 5.502773 6.367462 3.449257 4.811872 7.133547 7.825975 5.252254 6.585805 7.207872 7.512075 4.244194 6.736351 2.706858 0.000000 3.242289 5.996582 7.366867 5.680296 4.917478 7.213909 8.449686 7.883174 7.724523 3.613090 7.370464 3.325429 1.018872 2.617020 7.212479 5.499155 8.112137 4.945975 5.951549 5.705243 7.437508 3.820988 5.974348 4.587514 5.124880 3.411744 3.783597 2.103681 6.737610 7.872274 5.061778 6.570473 8.435544 9.061099 7.012185 7.497968 7.568734 7.023856 4.806970 5.698091 2.591211 1.807610 0.000000 3.351318 7.812795 8.765676 6.026816 6.730964 8.728379 9.796320 9.075128 9.779531 4.948797 9.170097 3.261199 2.619677 1.016731 9.305589 7.283703 10.137865 6.339854 6.941881 6.991122 9.294786 4.435687 7.043252 5.952163 5.955796 4.615038 4.636960 2.105010 8.978413 9.928064 7.085518 8.313011 10.284379 11.154454 8.019807 9.157336 9.486643 8.061996 6.291674 6.298336 3.843279 3.645152 2.457075 0.000000 4.881255 7.929777 9.535501 5.015526 7.083643 8.580964 10.721427 9.562181 10.370656 4.761441 9.951507 2.461935 3.274185 1.017372 9.627999 7.239287 10.515319 6.036976 6.290283 7.903091 9.879495 3.817146 8.155232 6.737548 7.214222 5.563236 5.869992 2.048136 9.466833 10.119967 7.271900 8.167426 10.512904 11.547361 7.315307 9.575758 10.405501 9.200157 6.861555 7.665077 4.653214 4.084125 3.623143 1.762238 0.000000 0.1088083 0.1010527 0.0568526 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= 315 315 315 315 315 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 22791 NPrTT= 112722 LenC2= 18291 LenP2D= 53021. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 8.00D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 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= 324 324 324 324 324 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2377.34592483651 -2377.14206565821 0.203859178297 -2378.13320632317 -0.991140664962 -2378.15403462976 -0.020828306585 -2378.39715213355 -0.243117503788 -2378.43281198406 -0.035659850513 -2378.44074087991 -0.007928895853 -2378.44138662046 -0.000645740551 -2378.44147953327 -0.000092912804 -2378.44148408107 -0.000004547802 -2378.44148551533 -0.000001434261 -2378.44148567686 -0.000000161534 -2378.44148568787 -0.000000011001 -2378.44148569086 -0.000000002993 -2378.44148569107 -0.000000000213 -2378.44148569111 -0.000000000038 -2378.44148569113 -0.000000000016 -2378.44148569 17 2.365169822531e+03 -1.207949732044e+04 4.095127872828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 367471 IEndB= 367471 NGot= 939524096 MDV= 939288526 LenX= 939288526 LenY= 939173164 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.10580963e+00 -3.73312943e-01 -1.25611548e-02 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 35 16 16 16 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018667807 -0.017633569 0.006123756 -0.044999373 0.096308424 -0.043967022 -0.115001255 0.004421747 -0.016663282 -0.034645372 -0.020634539 0.060450394 0.039105824 -0.135944853 -0.118664034 0.034030853 -0.032524220 0.185130664 0.103084693 -0.071957472 -0.122255673 0.062906249 0.064294941 0.153583124 0.004869307 0.006547634 -0.009829643 0.006998567 0.008264604 -0.014007227 -0.018477748 0.048996190 -0.022379089 -0.024009050 -0.023505963 -0.023005145 0.017901246 -0.013164603 0.006081955 -0.017585005 0.001635356 -0.007908853 0.017834875 0.053543894 -0.015964874 -0.055132155 0.021375655 -0.003073102 0.001130610 0.003627894 -0.001947459 0.018001019 0.025072965 -0.005158153 0.013453591 0.025224012 0.015919791 -0.019156323 -0.017581777 0.005189652 0.016367018 -0.030131316 -0.001502727 -0.008090707 -0.017027507 -0.043109361 -0.000807078 -0.006605143 -0.012336077 -0.004320167 0.006363670 0.011432624 -0.002644144 -0.009612536 -0.010315435 -0.006495575 0.001485470 0.013072872 0.010842359 0.008929088 -0.003183767 0.018333509 -0.002214016 0.005477553 -0.000434067 -0.000298930 -0.005092880 -0.002513949 0.004803548 0.003370448 -0.000296465 -0.001144042 -0.004912337 0.001192006 0.003694884 0.003830154 0.000756171 -0.001633334 0.011135076 -0.000161484 0.007228055 -0.003005746 0.001810857 0.002922946 0.002106556 0.001568760 -0.002048276 0.002795695 -0.001637322 0.000652012 0.002198406 0.005466247 0.000223983 -0.004099265 0.004041716 0.003816728 0.003399369 -0.001906874 -0.003851970 -0.002565371 -0.002921176 -0.000238528 0.003817407 -0.002015096 0.005487204 -0.002552483 0.003196718 -0.001398391 0.001974646 0.001261213 0.000571520 0.000647735 -0.002235216 0.003658562 -0.000238872 0.185130664 0.037226590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2378.63565512648 -2378.63569345625 -0.000038329770 -2378.63569125820 0.000002198043 -2378.63569369688 -0.000002438679 -2378.63569397636 -0.000000279480 -2378.63569402036 -0.000000043996 -2378.63569402953 -0.000000009170 -2378.63569403004 -0.000000000510 -2378.63569403002 0.000000000019 -2378.63569403012 -0.000000000100 -2378.63569403 10 2.361255826380e+03 -1.186182508825e+04 3.989491912165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 367471 IEndB= 367471 NGot= 939524096 MDV= 939288526 LenX= 939288526 LenY= 939173164 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.00504 -0.01144 -0.01066 0.04363 -0.04697 -0.08935 0.10076 -0.00168 -0.00325 0.04485 -0.00038 -0.03952 -0.01598 0.00089 0.00091 -0.00356 -0.00124 -0.00002 -0.00578 -0.00268 0.00870 -0.01420 0.00000 -0.01419 0.00550 0.01596 -0.00042 0.00101 -0.00039 0.00031 -0.00110 -0.00378 0.00078 -0.01900 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.21342 0.78228 1.15421 1.18565 1.32123 0.38898 0.39621 0.52601 0.01541 0.01456 0.01922 0.74110 1.22729 0.97847 1.00555 1.14528 0.61252 1.79834 1.79545 1.79630 0.21041 0.20922 0.20914 0.70105 0.68061 0.69113 0.57370 0.33283 0.36135 0.74104 1.22737 0.97794 1.00498 1.14087 0.59474 1.79791 1.79580 1.79658 0.20839 0.20975 0.20853 0.71753 0.68044 0.70050 0.40517 0.45227 0.34662 0.74110 1.22726 0.97874 1.00671 1.10197 0.84218 1.80310 1.79138 1.79994 0.20980 0.21132 0.21010 0.76237 0.61592 0.72428 0.72014 0.32097 0.61750 1.13280 0.85903 0.96648 1.03180 1.18378 0.87541 1.21572 0.49833 0.32817 0.52343 1.13287 0.85893 0.97703 1.02476 1.21745 1.14773 0.89102 0.51513 0.47292 0.32454 1.13287 0.85886 0.98202 1.01242 0.92804 1.16516 1.16904 0.33664 0.46306 0.47680 1.13289 0.85885 0.98343 1.01703 1.22164 1.19173 0.84378 0.49355 0.46737 0.28939 1.15970 0.83049 0.87615 0.73129 0.91778 0.90259 1.10956 0.22887 -0.00305 0.29550 1.15966 0.83045 0.86976 0.76580 0.97046 0.94092 1.04267 0.25789 0.06551 0.29488 1.15931 0.83105 0.82193 0.79221 1.14316 0.93973 0.97728 0.42668 0.22603 0.28340 1.15950 0.83064 0.86541 0.68652 1.03744 0.93370 1.03456 0.31764 -0.03885 0.22551 1.15909 0.83130 0.82422 0.73860 1.08450 1.04009 1.02569 0.38331 0.28170 0.28338 1.15905 0.83136 0.82132 0.73110 1.11687 0.95289 1.08840 0.40238 0.17010 0.34631 1.17446 0.81404 0.73600 0.73261 0.86663 0.85677 0.88014 0.10578 0.18227 0.17777 1.17442 0.81397 0.73078 0.80610 0.74699 0.94464 0.92050 0.13544 0.19972 0.21444 1.17431 0.81423 0.73280 0.66145 0.82308 0.87878 0.93920 0.07472 0.13003 0.20443 1.17434 0.81417 0.76546 0.23716 0.86045 0.84677 0.88633 0.03767 -0.15253 -0.03189 1.17439 0.81412 0.74759 0.72237 0.82734 0.90707 0.87255 0.20948 0.26208 0.16073 1.17446 0.81388 0.75011 0.58938 0.86187 0.85719 0.84717 -0.05228 -0.00774 0.20520 1.17447 0.81437 0.78566 0.38761 0.77719 0.82282 0.95142 0.14112 -0.02115 0.23662 1.17448 0.81416 0.77114 0.50844 0.82214 0.89329 0.81908 0.21915 0.06458 0.17498 1.17439 0.81405 0.75702 0.55617 0.96886 0.87227 0.77101 0.17982 0.00310 0.17456 1.17440 0.81394 0.76173 0.55987 0.89247 0.95219 0.76287 -0.12879 0.19252 0.19502 1.17439 0.81410 0.75704 0.52250 0.88992 0.92336 0.80003 -0.09276 0.16789 0.20959 1.17440 0.81400 0.75878 0.53622 0.96468 0.86791 0.77927 0.18352 -0.03924 0.16834 1.17457 0.81398 0.75414 0.65331 0.84787 0.84434 0.81866 0.00982 0.04120 0.22388 1.17446 0.81443 0.78351 0.18803 0.80989 0.86414 0.84258 0.14896 0.00178 0.14452 0.50267 0.22408 0.50601 0.24401 0.50452 0.22710 0.50650 0.23039 0.50456 0.25661 0.50956 0.24154 0.50516 0.21057 0.50500 0.22716 0.47700 0.16790 0.50388 0.19510 0.49303 0.15825 0.51016 0.22554 0.50719 0.19668 0.45246 0.12677 0.49090 0.18817 0.49137 0.17999 0.48439 0.16580 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 42 43 44 45 Br S S S O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.017179 0.930253 0.993588 0.315230 -0.614950 -0.562390 -0.524920 -0.499664 -0.048892 -0.197995 -0.600780 -0.052071 -0.651893 -0.619784 -0.526472 -0.686992 -0.433029 0.562067 -0.697721 -0.039262 -0.070144 -0.261443 -0.271271 -0.176223 -0.166059 -0.207879 -0.181764 0.227690 0.273256 0.249982 0.268376 0.263104 0.238826 0.248900 0.284266 0.267831 0.355097 0.301016 0.348713 0.264306 0.296128 0.420775 0.320936 0.328634 0.349803 0.00000 -2.06892858e+00 -4.49017384e-01 -2.68320228e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2587 -1.1413 -6.8200 8.6873 -222.6199 -154.8820 -206.7738 3.2066 -4.7531 -1.5926 -27.8613 39.8765 -12.0152 3.2066 -4.7531 -1.5926 -120.5421 51.4531 -127.2211 -66.9889 -17.3591 -84.1958 -13.5111 -1.6143 -74.4802 6.3146 -13084.1403 -7624.0311 -1544.6888 370.4476 364.0509 284.1947 -684.4992 514.2850 -687.5813 -2835.6980 -2228.1165 -1719.8080 -85.1996 158.9555 23.6821 0 -2378.635694 7.718E-9 1.808E-5 -20.7142062,29.6472217,-8.9330155,2.3840481,-3.5338094,-1.1840555 C01 [X(C14H17Br1N6O4S3)] -2.0689286 -0.4490174 -2.6832023 @ 0.000004944 0.000005378 0.000006899 0.000068432 0.000028288 0.000059283 0.000007312 0.000015493 -0.000016596 0.000002732 -0.000004109 -0.000025107 0.000006601 -0.000007932 -0.000009790 -0.000000216 -0.000018732 -0.000035537 -0.000005889 0.000003024 0.000009014 0.000009943 -0.000005548 0.000005371 -0.000015165 -0.000011214 0.000011677 -0.000018598 -0.000055225 0.000004885 -0.000018014 -0.000026947 -0.000023862 0.000007072 -0.000038700 -0.000030663 0.000004889 0.000009977 -0.000025431 0.000003505 0.000000626 -0.000014763 -0.000036672 -0.000008232 0.000025416 -0.000044574 -0.000012679 -0.000017798 0.000030672 0.000002425 -0.000002871 -0.000007057 0.000030466 -0.000013977 0.000010786 -0.000006781 0.000016952 -0.000013951 0.000032426 -0.000001846 -0.000005664 0.000007834 0.000009910 0.000014971 0.000069332 0.000007678 0.000000213 -0.000018486 -0.000006179 -0.000011866 0.000004909 0.000016436 0.000014011 0.000000309 0.000003416 0.000011911 -0.000006988 -0.000007042 -0.000031668 0.000004539 -0.000002719 -0.000032082 0.000006842 0.000062622 0.000010366 0.000000582 -0.000002174 -0.000001597 -0.000002217 -0.000004482 0.000005352 0.000002365 0.000002518 0.000005163 0.000008369 0.000001982 0.000009433 -0.000005583 -0.000000955 -0.000001707 -0.000005001 -0.000002548 0.000005283 0.000002491 -0.000001556 -0.000005204 0.000000111 0.000000557 0.000015441 -0.000006801 0.000014560 -0.000001139 0.000002296 0.000000426 0.000006098 -0.000005814 -0.000011945 -0.000004998 -0.000001152 -0.000003063 -0.000004052 0.000001686 -0.000004227 0.000012007 -0.000005935 0.000006421 0.000004116 0.000012892 -0.000002833 -0.000003838 -0.000000472 0.000002222 -0.000007302 0.000001889 -0.000000283 492.2865999999999 AuxInfo=1/0/N:25,26,23,24,17,15,19,16,21,27,18,20,28,22,1,13,14,9,11,10,12,5,6,7,8,4,2,3/E:(1,2)(3,4)(16,17)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,21.2,22.1,23.1,24.1,25.1/rA:45BrSSSO1O1O1O1N2N2NN2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;;s3;;;;s2;s2;s9s15;s10s16;s4s18;s3;s9s11;s4s10s12;s20;s20;s23;s24;s1s25s26;s12s13s14;s15;s15;s16;s16;s17;s17;s19;s21;s11;s23;s24;s25;s26;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000148376 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H17BrN6O4S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 492.2865999999999 0 1 AuxInfo=1/0/N:25,26,23,24,17,15,19,16,21,27,18,20,28,22,1,13,14,9,11,10,12,5,6,7,8,4,2,3/E:(1,2)(3,4)(16,17)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,21.2,22.1,23.1,24.1,25.1/rA:45BrSSSO1O1O1O1N2N2NN2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;;s3;;;;s2;s2;s9s15;s10s16;s4s18;s3;s9s11;s4s10s12;s20;s20;s23;s24;s1s25s26;s12s13s14;s15;s15;s16;s16;s17;s17;s19;s21;s11;s23;s24;s25;s26;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26060.inp" -scrdir="/scratch/" chk=000148376-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 000148376 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 79 32 32 32 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000232 0.000054 0.078504 0.025770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.866227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3132.4417294134 339 771 339 115 115 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 45 45 45 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 0 0 0 0 492.2865999999999 AuxInfo=1/0/N:25,26,23,24,17,15,19,16,21,27,18,20,28,22,1,13,14,9,11,10,12,5,6,7,8,4,2,3/E:(1,2)(3,4)(16,17)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,21.2,22.1,23.1,24.1,25.1/rA:45BrSSSO1O1O1O1N2N2NN2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;;s3;;;;s2;s2;s9s15;s10s16;s4s18;s3;s9s11;s4s10s12;s20;s20;s23;s24;s1s25s26;s12s13s14;s15;s15;s16;s16;s17;s17;s19;s21;s11;s23;s24;s25;s26;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.820908 0.000000 6.615802 5.686686 0.000000 8.081903 5.119868 9.271190 0.000000 6.306182 1.643429 4.455407 5.374383 0.000000 8.890157 1.636886 6.190303 5.113207 2.825697 0.000000 7.234129 7.207290 1.621656 10.841748 5.982191 7.750231 0.000000 7.341723 5.465999 1.619767 8.786419 4.452272 5.539759 2.847390 0.000000 8.549277 3.502937 4.021163 8.521640 3.395194 4.218560 5.057295 4.335906 0.000000 6.334905 3.611579 7.604597 2.683503 3.492589 4.451251 9.090146 7.541873 6.674883 0.000000 7.287016 4.763974 1.821954 9.111656 3.823648 5.462624 2.758993 2.735016 2.332414 7.221373 0.000000 5.653686 5.790578 8.615913 2.772556 5.283423 6.381431 10.015540 8.500914 8.653582 2.449175 8.695419 0.000000 3.956989 5.405386 7.415739 4.661930 4.481327 6.512102 8.642450 7.739905 7.541305 2.679552 7.377449 2.402275 0.000000 4.117360 7.358870 8.869916 5.077429 6.428395 8.167818 10.027725 9.029337 9.635511 4.276186 9.206491 2.321820 2.373216 0.000000 8.933984 1.965417 5.942998 6.922582 2.947680 2.874317 7.239244 5.976332 2.479823 5.229191 4.508452 7.541913 6.795674 8.959065 0.000000 8.045234 2.065538 7.454468 4.061184 3.028521 3.011943 8.952041 7.352972 5.260315 2.483280 6.557068 4.907859 4.776242 6.706871 3.199046 0.000000 9.361860 2.872524 5.185635 7.963005 3.467774 3.289530 6.366116 5.137398 1.476550 6.389950 3.675589 8.547493 7.761560 9.851876 1.535157 4.573304 0.000000 7.576096 2.904504 7.819249 2.634831 3.432156 3.501744 9.365970 7.599801 6.294525 1.403700 7.234720 3.616075 4.054739 5.634763 4.488108 1.465555 5.716560 0.000000 8.494616 3.738628 8.670879 1.783257 4.435990 3.741352 10.264262 8.221987 7.238567 2.367603 8.201511 3.845591 4.978912 6.105830 5.377691 2.529934 6.502298 1.393429 0.000000 4.717384 5.593678 1.898820 8.401481 4.042650 6.375314 2.834652 2.887899 4.830112 6.587796 2.928006 7.265991 5.872832 7.195190 6.225982 6.984552 5.920992 7.117123 8.052750 0.000000 7.879982 3.677540 2.818345 8.348018 3.129492 4.231795 4.014551 3.038168 1.302632 6.612855 1.392617 8.327139 7.268517 9.182619 3.327611 5.601382 2.379147 6.385078 7.266893 3.789892 0.000000 6.382216 4.686236 8.293409 1.863114 4.483300 5.224539 9.782744 8.099508 7.801565 1.348997 8.153238 1.357186 2.802377 3.579986 6.444815 3.656734 7.521534 2.292191 2.528448 7.167527 7.597535 0.000000 4.242353 6.899226 2.823291 9.382941 5.308179 7.751307 3.025124 3.962761 6.013733 7.520058 3.971373 7.913811 6.342912 7.430954 7.484788 8.144456 7.201973 8.212485 9.181466 1.404281 5.035658 8.015920 0.000000 4.253974 4.583564 2.855068 7.025143 2.958895 5.438610 4.122334 3.370895 4.698927 5.202342 3.392541 5.906493 4.611231 6.031582 5.536917 5.778882 5.532126 5.783869 6.717337 1.402867 3.792255 5.766018 2.483057 0.000000 2.917353 7.328870 4.146675 9.140724 5.688820 8.289861 4.430904 5.149453 6.948510 7.260389 5.130349 7.314608 5.634701 6.474358 8.094012 8.262356 8.050938 8.161026 9.143411 2.413927 6.070733 7.628013 1.414125 2.858776 0.000000 2.929393 5.214131 4.165975 6.703864 3.603038 6.187617 5.237909 4.707536 5.851324 4.826045 4.697070 5.080082 3.579607 4.805846 6.342164 5.951125 6.604175 5.717552 6.671809 2.408563 5.089302 5.219046 2.850445 1.414830 2.476013 0.000000 1.972247 6.575641 4.643767 7.872040 4.954155 7.583001 5.331739 5.421151 6.849969 6.002798 5.395342 5.929829 4.253996 5.101044 7.567687 7.254585 7.763632 7.007720 7.974240 2.745271 6.061852 6.299143 2.429007 2.433869 1.410957 1.410236 0.000000 4.445942 6.061924 8.199571 4.046302 5.257417 6.906628 9.476311 8.315952 8.519223 2.904502 8.332516 1.349101 1.372905 1.377030 7.667206 5.330725 8.628145 4.276549 4.846192 6.661202 8.161431 2.348732 7.125983 5.371987 6.367351 4.319051 4.957406 0.000000 8.495182 2.496175 5.982583 7.210960 3.061742 3.772880 7.177848 6.297295 2.597151 5.184400 4.466161 7.493091 6.439940 8.716908 1.101530 3.326454 2.207742 4.650475 5.738526 6.076839 3.533890 6.482800 7.220399 5.410731 7.739502 6.092134 7.216888 7.453984 0.000000 9.831336 2.451427 6.991935 6.946941 3.793474 2.989270 8.296465 6.912002 3.436033 5.510028 5.565295 7.900005 7.374541 9.501675 1.102772 3.179049 2.213969 4.544388 5.266649 7.293744 4.330375 6.699734 8.565464 6.545686 9.141841 7.289972 8.549840 8.164026 1.834681 0.000000 7.685023 2.518099 7.415497 4.770957 3.132320 3.827934 8.820112 7.552482 5.147309 2.683371 6.412959 5.098638 4.486597 6.621896 3.203223 1.099507 4.656917 2.168610 3.428730 6.838853 5.593583 3.996750 7.901901 5.679918 7.956076 5.762353 6.965989 5.271142 2.955649 3.317030 0.000000 9.142304 2.506737 8.153655 4.479503 3.841348 3.035285 9.649272 7.958479 5.561030 3.421694 7.139676 5.771842 5.833107 7.691931 3.230141 1.098710 4.616174 2.174266 2.750633 7.868665 6.048344 4.458514 9.079649 6.718361 9.278270 6.991698 8.311992 6.316246 3.533848 2.834209 1.842831 0.000000 9.619402 2.863192 5.200844 7.699794 3.563018 2.709302 6.474518 4.804532 2.190266 6.458180 3.965229 8.510306 7.994866 9.932808 2.170258 4.724417 1.114832 5.700617 6.283475 6.046727 2.577585 7.462776 7.397336 5.628971 8.286396 6.759345 7.981913 8.717805 3.089054 2.623231 5.048503 4.709996 0.000000 10.353165 3.810654 5.989309 8.846392 4.539226 4.116053 7.010747 5.986588 2.102612 7.302356 4.373877 9.537479 8.730126 10.871584 2.137650 5.293434 1.107654 6.543989 7.295326 6.859047 3.188343 8.469331 8.090840 6.564488 8.982519 7.641178 8.756712 9.628696 2.678645 2.418594 5.327530 5.164236 1.788178 0.000000 9.511025 3.971219 9.147460 2.520129 4.971278 3.614595 10.754399 8.582152 7.428336 3.409845 8.593654 4.892272 6.050646 7.172956 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9.212909 10.179830 2.176348 5.397811 9.093660 1.094622 3.463326 2.194669 3.944665 3.435369 8.215477 7.865873 9.219502 8.816728 9.964290 7.876403 8.485039 10.883481 5.604374 4.208523 0.000000 5.099962 3.556053 3.021654 6.361693 1.980478 4.342440 4.522539 3.178948 4.027460 4.619033 3.184113 5.651587 4.618943 6.200263 4.623182 4.906114 4.653919 4.984761 5.876705 2.207682 3.171282 5.277561 3.486161 1.098381 3.956399 2.171529 3.425300 5.341688 4.640951 5.592270 4.932363 5.784254 4.665972 5.727717 6.519128 2.934165 3.867098 4.378768 0.000000 3.015745 8.397118 5.004178 10.041162 6.759345 9.380669 5.005837 6.058505 7.916200 8.169200 6.030425 8.050333 6.321845 6.943438 9.119085 9.265278 9.069407 9.138025 10.125856 3.413347 7.058290 8.480656 2.180945 3.951828 1.093102 3.463964 2.185733 7.014339 8.713033 10.171269 8.911102 10.295173 9.336234 9.971264 11.006635 7.233015 6.037329 2.538702 5.049322 0.000000 3.048648 4.861128 5.025487 5.720563 3.381962 5.848826 6.224841 5.380537 6.144436 3.850337 5.362093 4.000515 2.568840 3.886577 6.197713 5.274834 6.685882 4.862450 5.791849 3.402541 5.511960 4.165123 3.943897 2.170588 3.468888 1.093468 2.192292 3.263333 5.966141 7.044726 5.123348 6.345975 6.818139 7.740324 6.724907 5.392390 5.780884 5.038063 2.482861 4.370288 0.000000 4.702075 4.469377 7.131390 4.228282 3.712728 5.636380 8.444513 7.406036 6.779872 1.849043 6.884179 2.569706 1.042303 3.283913 5.837002 3.749515 6.883008 3.142865 4.213452 5.775157 6.620242 2.420486 6.440097 4.455662 5.938747 3.700152 4.624000 2.043281 5.502774 6.367463 3.449257 4.811873 7.133547 7.825976 5.252254 6.585806 7.207872 7.512075 4.244195 6.736352 2.706858 0.000000 3.242288 5.996582 7.366867 5.680296 4.917478 7.213909 8.449686 7.883174 7.724523 3.613091 7.370464 3.325429 1.018873 2.617020 7.212479 5.499155 8.112137 4.945975 5.951549 5.705243 7.437508 3.820987 5.974348 4.587514 5.124880 3.411745 3.783597 2.103681 6.737610 7.872275 5.061778 6.570473 8.435544 9.061100 7.012185 7.497968 7.568734 7.023856 4.806970 5.698091 2.591210 1.807610 0.000000 3.351318 7.812794 8.765676 6.026816 6.730964 8.728379 9.796320 9.075128 9.779530 4.948797 9.170097 3.261198 2.619677 1.016730 9.305589 7.283703 10.137865 6.339854 6.941881 6.991121 9.294785 4.435686 7.043252 5.952163 5.955796 4.615038 4.636961 2.105010 8.978413 9.928064 7.085518 8.313011 10.284379 11.154454 8.019806 9.157336 9.486642 8.061996 6.291674 6.298336 3.843280 3.645152 2.457075 0.000000 4.881254 7.929777 9.535501 5.015527 7.083644 8.580964 10.721427 9.562181 10.370655 4.761441 9.951507 2.461934 3.274185 1.017372 9.627999 7.239286 10.515319 6.036975 6.290283 7.903091 9.879495 3.817145 8.155232 6.737549 7.214222 5.563236 5.869992 2.048136 9.466833 10.119967 7.271899 8.167427 10.512904 11.547361 7.315307 9.575758 10.405500 9.200157 6.861555 7.665078 4.653214 4.084124 3.623142 1.762237 0.000000 C14H17BrN6O4S3 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 0 0 0 0 492.2865999999999 AuxInfo=1/0/N:25,26,23,24,17,15,19,16,21,27,18,20,28,22,1,13,14,9,11,10,12,5,6,7,8,4,2,3/E:(1,2)(3,4)(16,17)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,21.2,22.1,23.1,24.1,25.1/rA:45BrSSSO1O1O1O1N2N2NN2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;;s3;;;;s2;s2;s9s15;s10s16;s4s18;s3;s9s11;s4s10s12;s20;s20;s23;s24;s1s25s26;s12s13s14;s15;s15;s16;s16;s17;s17;s19;s21;s11;s23;s24;s25;s26;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1088083 0.1010527 0.0568526 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= 22791 NPrTT= 112722 LenC2= 18291 LenP2D= 53021. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 8.00D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 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= 324 324 324 324 324 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2377.49460158199 -2376.13008785653 1.364513725462 -2375.68887268484 0.441215171696 -2375.61601791286 0.072854771980 -2378.21035571909 -2.594337806232 -2378.05646292918 0.153892789908 -2378.38990601682 -0.333443087644 -2378.61901171656 -0.229105699738 -2378.61739872098 0.001612995577 -2378.63420539557 -0.016806674587 -2378.63546816994 -0.001262774373 -2378.63557571267 -0.000107542724 -2378.63564237653 -0.000066663857 -2378.63564874401 -0.000006367480 -2378.63565051353 -0.000001769521 -2378.63565161142 -0.000001097896 -2378.63565204170 -0.000000430279 -2378.63565215640 -0.000000114696 -2378.63565216966 -0.000000013260 -2378.63565217083 -0.000000001177 -2378.63565217124 -0.000000000405 -2378.63565217128 -0.000000000039 -2378.63565217128 -0.000000000005 -2378.63565217 23 2.361256076648e+03 -1.186182532745e+04 3.989491869218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 368023 IEndB= 368023 NGot= 939524096 MDV= 939287974 LenX= 939287974 LenY= 939172612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523303 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.58D-14 1.00D-09 XBig12= 9.88D+02 1.75D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.58D-14 1.00D-09 XBig12= 3.47D+02 2.77D+00. 135 vectors produced by pass 2 Test12= 2.58D-14 1.00D-09 XBig12= 2.05D+00 1.46D-01. 135 vectors produced by pass 3 Test12= 2.58D-14 1.00D-09 XBig12= 3.63D-03 7.68D-03. 124 vectors produced by pass 4 Test12= 2.58D-14 1.00D-09 XBig12= 1.58D-06 9.91D-05. 24 vectors produced by pass 5 Test12= 2.58D-14 1.00D-09 XBig12= 1.57D-10 6.57D-07. 3 vectors produced by pass 6 Test12= 2.58D-14 1.00D-09 XBig12= 2.24D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 691 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.612 15.717 415.643 26.144 -0.131 195.633 700.390 -20.877 815.736 105.047 -36.216 468.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9101.900S 2017-07-23T06:03:54.000+02:00 -88.32700 -88.27311 -88.12534 -18.78056 -18.78045 -18.76040 -18.75933 -14.05007 -14.04125 -14.03206 -14.01244 -13.99740 -13.99244 -10.04121 -10.00015 -9.99600 -9.98184 -9.97640 -9.96584 -9.96396 -9.96125 -9.95421 -9.95303 -9.95064 -9.94710 -9.94561 -9.94410 -7.91704 -7.86581 -7.72655 -5.93657 -5.93601 -5.93394 -5.88609 -5.88382 -5.88228 -5.74813 -5.74399 -5.73826 -0.99782 -0.95589 -0.93744 -0.90022 -0.89556 -0.88404 -0.86793 -0.83433 -0.83053 -0.82123 -0.82030 -0.78356 -0.73980 -0.73946 -0.72722 -0.72167 -0.71608 -0.66308 -0.64944 -0.62378 -0.59793 -0.59443 -0.57783 -0.56491 -0.55490 -0.55200 -0.54366 -0.52444 -0.51884 -0.48877 -0.48214 -0.47035 -0.46580 -0.45698 -0.45391 -0.45366 -0.44419 -0.43617 -0.43175 -0.43049 -0.42318 -0.41358 -0.40846 -0.40648 -0.40260 -0.39819 -0.38921 -0.38370 -0.37775 -0.37057 -0.36182 -0.36017 -0.35779 -0.34672 -0.33608 -0.33381 -0.31291 -0.28734 -0.28098 -0.27907 -0.26751 -0.26277 -0.26068 -0.25951 -0.25672 -0.25235 -0.25043 -0.24823 -0.24358 -0.23932 -0.23645 -0.23289 -0.23084 -0.21565 -0.21244 -0.18969 -0.10353 -0.09850 -0.09272 -0.07893 -0.07809 -0.06744 -0.04400 -0.04131 -0.03649 -0.02451 -0.01814 -0.00719 0.00105 0.00391 0.00722 0.01190 0.02287 0.03313 0.03565 0.04611 0.06210 0.06725 0.06969 0.07060 0.08488 0.09413 0.09585 0.10146 0.10202 0.11247 0.11693 0.12897 0.13861 0.14358 0.14916 0.15749 0.15788 0.16197 0.16760 0.17609 0.17840 0.18216 0.18681 0.19483 0.19884 0.20513 0.23031 0.23927 0.24465 0.24948 0.25163 0.25766 0.25894 0.26820 0.26895 0.27624 0.27906 0.28331 0.29694 0.30309 0.30956 0.31272 0.31381 0.31796 0.32300 0.32788 0.33038 0.33596 0.33913 0.34129 0.34476 0.35310 0.35329 0.36151 0.36629 0.37169 0.37347 0.37859 0.38053 0.38487 0.39412 0.39787 0.39958 0.40487 0.40755 0.41490 0.42250 0.43347 0.43988 0.44366 0.44939 0.45133 0.46086 0.46659 0.47479 0.48635 0.49407 0.49786 0.50318 0.52306 0.52902 0.53604 0.54650 0.55870 0.56207 0.56883 0.57380 0.58210 0.59356 0.59563 0.60571 0.60916 0.61264 0.61615 0.62439 0.63032 0.64169 0.65412 0.66120 0.66676 0.67685 0.68686 0.70671 0.71113 0.71653 0.72384 0.72800 0.73802 0.74815 0.75765 0.76219 0.77542 0.78617 0.79029 0.79974 0.81337 0.82409 0.84109 0.84652 0.85425 0.86320 0.87507 0.89239 0.90155 0.90747 0.91788 0.92748 0.93513 0.94416 0.95042 0.96993 0.97282 0.97975 0.98972 1.00394 1.02359 1.04478 1.04706 1.06000 1.07889 1.09405 1.10962 1.11792 1.12458 1.14074 1.15277 1.17381 1.17765 1.21643 1.25591 1.26105 1.28888 1.31596 1.32929 1.35010 1.35518 1.39395 1.40149 1.41836 1.45249 1.46875 1.49718 1.55323 1.59215 5.03272 5.05988 5.08032 5.10459 5.11642 5.13401 5.13857 5.19614 5.21662 7.27241 7.29095 7.39612 7.56943 22.24277 22.35777 22.40813 22.41763 22.44515 22.48875 22.49102 22.54249 22.58541 22.60281 22.60432 22.65704 22.66138 22.75642 31.42575 31.43353 31.47003 31.51229 31.51883 31.53531 41.41001 41.42772 41.43967 41.44587 191.51071 191.61376 191.64977 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 42 43 44 45 Br S S S O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.017199 0.930218 0.993390 0.315159 -0.614993 -0.562382 -0.524928 -0.499614 -0.049084 -0.198094 -0.600744 -0.052095 -0.651963 -0.619748 -0.526635 -0.686846 -0.432567 0.562075 -0.697827 -0.039048 -0.069944 -0.261267 -0.271294 -0.176231 -0.166052 -0.207932 -0.181772 0.227632 0.273279 0.249972 0.268390 0.263079 0.238710 0.248851 0.284299 0.267743 0.355103 0.301015 0.348660 0.264308 0.296167 0.420812 0.320962 0.328636 0.349801 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br S S S O O O O N N N N N N C C C C C C C C C C C C C C -0.017199 0.930218 0.993390 0.315159 -0.614993 -0.562382 -0.524928 -0.499614 -0.049084 -0.198094 -0.245642 -0.052095 0.089811 0.058689 -0.003384 -0.155377 0.054995 0.562075 -0.413529 -0.039048 0.197799 -0.261267 0.029721 0.172429 0.098256 0.088235 -0.181772 0.227632 0.00000 1.62118657e+00 1.29628704e+00 -2.71534407e+00 3.57611840e+02 1.57171519e+01 4.15642626e+02 2.61442405e+01 -1.30703005e-01 1.95632765e+02 -3.6062 -1.8199 0.0002 0.0003 0.0012 4.0514 12.9934 13.9780 26.3924 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5152 13.7940 26.3569 27.1330 37.4635 38.6371 45.4548 60.2565 69.5518 86.9797 98.8535 108.2652 115.9851 120.2747 126.6953 141.9676 153.0411 174.2042 180.8415 187.9570 198.2173 208.3515 224.0647 231.7568 249.4851 278.6594 288.5973 288.9352 297.2128 316.1338 320.3146 323.7030 338.5723 342.7681 370.6144 402.0994 404.0686 408.5956 433.6941 454.3544 477.6686 494.0289 501.0797 504.5452 510.2260 518.2358 522.3203 552.5103 554.9879 590.5848 607.9452 624.0192 679.0553 684.3757 692.8077 694.8302 701.0732 746.7807 754.1785 799.1679 813.6228 817.2665 833.6593 834.8458 846.1287 856.9216 869.2050 913.1813 930.1789 942.0086 961.8937 967.4524 970.2572 985.0655 986.4352 999.9006 1008.1085 1036.5684 1038.9882 1040.9456 1052.3548 1082.4885 1102.5475 1116.1555 1146.1531 1154.7397 1164.5307 1192.9395 1199.9420 1230.1032 1230.8108 1255.9937 1259.1433 1293.8559 1341.1791 1343.9108 1370.5162 1379.8109 1381.8467 1393.9328 1409.4172 1449.0846 1460.8529 1473.8332 1499.2099 1507.4337 1545.0448 1554.6800 1589.1043 1608.7444 1642.7084 1647.7496 2924.4950 3010.9778 3039.7402 3041.6508 3067.0115 3091.2560 3138.4409 3158.0594 3163.2564 3166.4661 3168.7934 3179.3068 3242.5099 3525.6764 3551.6163 3598.8622 3703.9071 6.9368 11.9611 11.1150 8.1086 12.8338 5.9269 5.3234 8.0348 8.4569 7.4254 5.1941 6.4357 6.1399 7.5044 5.8222 6.2496 8.1130 7.7553 7.3295 6.5053 5.3121 3.6787 5.8678 4.9631 5.8819 3.9462 4.7261 5.5944 5.0692 2.7176 5.7506 1.2966 9.4076 5.7987 4.8386 3.5202 6.4812 2.9412 6.3215 3.5105 9.7882 5.4529 2.7892 3.8658 1.2549 2.6495 1.8638 1.6023 3.0329 5.3679 6.7933 6.7846 6.5348 4.0283 4.7237 6.6108 4.4583 3.7793 1.8538 10.0568 11.5921 4.4538 1.6048 1.8573 1.2930 2.1249 1.1437 3.3059 4.7132 1.9558 10.1178 3.2439 1.6405 2.1315 2.1310 1.7723 1.8133 1.6093 3.6292 6.0734 1.8979 1.2927 1.6013 1.3663 1.2103 1.1644 1.5766 1.1918 1.2547 2.4141 2.0646 1.7797 1.1850 1.2402 1.3071 2.9903 4.4462 1.1264 4.0020 1.4787 1.3033 1.9712 1.0980 4.9408 2.8398 5.2429 2.7826 4.8382 7.8008 1.5483 3.0538 2.1883 1.0660 1.0920 1.0884 1.0594 1.0564 1.0960 1.1103 1.0896 1.0824 1.1086 1.0846 1.0968 1.0959 1.0780 1.0454 1.0871 1.1052 0.0006 0.0013 0.0045 0.0035 0.0106 0.0052 0.0065 0.0172 0.0241 0.0331 0.0299 0.0444 0.0487 0.0640 0.0551 0.0742 0.1120 0.1387 0.1412 0.1354 0.1230 0.0941 0.1736 0.1571 0.2157 0.1805 0.2319 0.2752 0.2638 0.1600 0.3476 0.0800 0.6354 0.4014 0.3916 0.3353 0.6235 0.2893 0.7005 0.4270 1.3159 0.7841 0.4126 0.5798 0.1925 0.4192 0.2996 0.2882 0.5504 1.1031 1.4793 1.5566 1.7754 1.1116 1.3359 1.8804 1.2911 1.2418 0.6212 3.7843 4.5213 1.7527 0.6571 0.7627 0.5454 0.9193 0.5091 1.6242 2.4027 1.0226 5.5156 1.7888 0.9099 1.2186 1.2217 1.0440 1.0858 1.0188 2.3082 3.8774 1.2383 0.8925 1.1469 1.0028 0.9368 0.9148 1.2598 0.9993 1.0644 2.1522 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