Gaussian 09 GINC-KIMIK2025 CBGUSER 000146030 EM64L-G09RevD.01 20-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 334.21769999999975 0 1 AuxInfo=1/0/N:20,26,25,24,9,17,8,22,15,16,11,13,10,7,21,23,18,12,19,14,6,5,3,4,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:49OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s11;s10s12;s1s12;s11;s10;s13;s2s15;s3s14s18;s6;s5s16;s17;s4s21s22;s1;s2;s4;s7;s8;s8;s9;s9;s6;s15;s16;s17;s20;s20;s20;s22;s3;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17129.inp" -scrdir="/scratch/" chk=000146030.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 000146030 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 16 16 16 16 16 14 12 12 12 12 12 12 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 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 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 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 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 20 20 20 21 22 22 24 24 24 25 25 25 26 26 26 14 24 18 25 19 40 23 26 21 7 20 32 8 10 27 9 28 29 11 30 31 13 16 12 15 13 14 17 19 18 33 21 34 22 35 19 36 37 38 23 23 39 41 42 43 44 45 46 47 48 49 1.3666 1.4246 1.3626 1.426 1.3639 0.9726 1.3849 1.4122 1.2295 1.4711 1.4506 1.0199 1.5499 1.5368 1.1015 1.5344 1.0993 1.0992 1.5047 1.0981 1.0976 1.471 1.3463 1.4103 1.4009 1.4908 1.4038 1.3472 1.3947 1.3948 1.0877 1.4816 1.0897 1.4397 1.0915 1.393 1.0953 1.0931 1.0956 1.4807 1.3379 1.0896 1.093 1.0952 1.0935 1.0934 1.0946 1.0947 1.0957 1.0943 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 18 19 23 7 7 20 6 6 6 8 8 10 7 7 7 9 9 28 8 8 8 11 11 30 7 7 13 9 9 12 11 11 13 10 10 12 1 1 12 11 11 18 10 10 21 13 13 22 2 2 15 3 3 14 6 6 6 36 36 37 5 5 16 17 17 23 4 4 21 1 1 1 41 41 42 2 2 2 44 44 45 4 4 4 47 47 48 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 40 26 20 32 32 8 10 27 10 27 27 9 28 29 28 29 29 11 30 31 30 31 31 13 16 16 12 15 15 13 14 14 12 17 17 12 19 19 18 33 33 21 34 34 22 35 35 15 19 19 14 18 18 36 37 38 37 38 38 16 23 23 23 39 39 21 22 22 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.9087 117.0105 108.6206 110.5543 110.3106 109.3454 109.0598 111.0204 112.8213 105.2919 115.8115 102.7241 108.0665 118.8002 108.8545 108.3448 108.2268 107.1116 104.596 114.2793 109.7324 108.6652 108.6595 110.3592 104.7126 118.0949 117.0313 124.7758 119.9741 120.5099 119.5097 119.7029 119.5391 120.7408 121.2765 124.8999 113.6395 120.7789 118.9048 120.3083 120.4129 120.0627 119.5242 129.5147 118.7412 111.7083 129.2779 119.2511 111.4073 119.3183 120.5558 120.1249 120.0418 119.8571 120.1006 112.4412 112.9281 108.6103 109.6908 106.8712 105.9028 119.5765 120.4061 119.6163 128.5724 113.5968 117.5788 114.7305 121.071 124.1893 109.815 111.8584 108.1933 109.9654 108.3831 108.5364 108.2703 110.6525 110.4936 108.6463 108.6484 110.0661 111.4093 108.1838 111.4058 107.8266 110.0338 107.8288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 24 24 14 14 14 25 25 18 18 18 40 40 26 26 23 23 23 20 20 20 32 32 32 7 7 7 32 32 32 6 6 6 10 10 10 27 27 27 6 6 8 8 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 7 7 16 16 7 7 13 13 9 9 15 15 9 9 12 12 11 11 14 14 11 11 13 13 10 10 12 12 1 1 12 12 11 11 33 33 10 10 34 34 13 13 35 35 2 2 15 15 5 5 16 16 17 17 39 39 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 14 14 24 24 24 18 18 25 25 25 19 19 23 23 26 26 26 7 7 7 7 7 7 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 16 16 16 16 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 23 23 23 23 12 19 41 42 43 15 19 44 45 46 14 18 21 22 47 48 49 8 10 27 8 10 27 36 37 38 36 37 38 9 28 29 9 28 29 9 28 29 13 16 13 16 13 16 11 30 31 11 30 31 11 30 31 12 15 12 15 12 15 12 17 12 17 21 34 21 34 13 14 13 14 18 33 18 33 10 17 10 17 1 19 1 19 22 35 22 35 3 18 3 18 2 19 2 19 5 23 5 23 23 39 23 39 3 14 3 14 4 22 4 22 4 21 4 21 -90.001 91.0333 85.6134 -36.7712 -156.2695 90.3508 -90.0027 179.5504 60.5864 -61.5758 1.9419 -177.7996 90.0079 -91.0452 -61.1022 -179.455 62.1915 168.5415 -59.5633 58.0734 48.6087 -179.496 -61.8594 -54.9702 69.8167 -173.0305 65.1348 -170.0784 -52.9256 88.662 -35.7338 -148.9238 -41.6853 -166.081 80.7289 -159.2258 76.3785 -36.8115 -75.6822 100.8926 53.7987 -129.6265 168.326 -15.0991 -37.8401 84.4823 -161.5664 86.8613 -150.8163 -36.865 -160.868 -38.5456 75.4057 67.4821 -111.6026 -55.424 125.4912 -169.7065 11.2088 18.9399 -155.8094 -157.3454 27.9054 -179.6111 -1.9856 -3.29 174.3355 0.1347 -178.3651 179.2286 0.7288 178.8509 -0.9749 -0.238 179.9361 -61.1632 114.1372 117.3182 -67.3813 -179.7227 -0.7715 1.7933 -179.2554 -0.6329 176.1938 -175.735 1.0917 -0.4535 179.2874 -179.4242 0.3166 179.4281 -0.22 -0.7452 179.6067 147.9108 -39.3276 -29.8484 142.9132 -29.2293 156.7472 153.7443 -20.2792 0.2801 -179.4613 179.9238 0.1824 28.5094 -150.4001 -144.1912 36.8993 -173.2594 5.5842 0.5609 179.4046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17808 LenP2D= 55548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.89D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00008900 0.00000000 0.00000000 0.00000000 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 R47 R48 R49 R50 R51 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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.70383 2.80411 2.64521 2.78970 2.65778 1.89046 2.62332 2.80491 2.44158 2.78520 2.77005 1.93097 2.94931 2.93413 2.10606 2.93369 2.09582 2.09102 2.86639 2.09283 2.08840 2.74467 2.63817 2.70093 2.66159 2.83485 2.67304 2.65904 2.68414 2.67806 2.06912 2.76410 2.08090 2.68427 2.07206 2.68161 2.11124 2.09224 2.08736 2.80688 2.64624 2.07504 2.08371 2.09100 2.07989 2.08027 2.08022 2.08916 2.07527 2.08008 2.08768 1.99692 2.09180 1.83925 2.13843 2.03910 2.00939 2.02220 1.96574 1.92923 1.89414 1.96036 1.84911 1.85913 2.01203 1.88048 1.89205 1.92076 1.88949 1.86342 1.96733 1.89126 1.89960 1.91315 1.92554 1.86376 2.05832 2.00458 2.21907 2.07674 2.10828 2.09813 2.11362 2.03889 2.12746 2.10088 2.16721 2.01409 2.16226 1.96974 2.15090 2.13872 2.10170 2.04256 2.37480 2.00885 1.89580 2.29973 2.00088 1.98159 2.01409 2.21054 2.05765 2.06495 2.13651 2.08167 1.98925 1.92560 1.91602 1.86726 1.88617 1.87549 2.06842 2.10032 2.11441 2.29921 2.01194 1.97170 2.11011 1.96185 2.20667 1.92797 1.92406 1.84228 1.91070 1.92683 1.93132 1.82179 1.94278 1.93329 1.93596 1.92309 1.90603 1.93346 1.80698 1.92206 1.96480 1.90955 1.92511 -1.19869 1.96794 1.02731 -1.08668 3.11027 2.74817 -0.44037 -3.01793 1.17576 -0.94852 0.06112 -3.06878 0.45926 -2.77844 -1.13361 3.03936 0.98124 2.56026 -1.51418 0.51866 0.09921 2.30795 -1.94240 -1.04225 1.05876 3.12250 1.41383 -2.76834 -0.70460 1.51430 -0.63795 -2.64847 -0.67767 -2.82992 1.44275 -2.70072 1.43022 -0.58030 -0.96186 2.13057 1.24987 -1.94088 -3.01631 0.07612 -0.81880 1.30172 -2.96091 1.31197 -2.85070 -0.83014 -2.94060 -0.82009 1.20047 1.20499 -1.92773 -0.90305 2.24741 -2.95066 0.19980 -0.06935 3.12280 3.12821 0.03718 -3.04005 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2.93370 2.09581 2.09102 2.86640 2.09283 2.08840 2.74465 2.63817 2.70093 2.66159 2.83483 2.67303 2.65902 2.68413 2.67807 2.06912 2.76412 2.08090 2.68427 2.07206 2.68159 2.11124 2.09224 2.08736 2.80687 2.64625 2.07504 2.08370 2.09098 2.07989 2.08027 2.08023 2.08915 2.07527 2.08008 2.08768 1.99698 2.09181 1.83920 2.13847 2.03913 2.00938 2.02220 1.96573 1.92924 1.89415 1.96034 1.84913 1.85913 2.01203 1.88048 1.89207 1.92075 1.88949 1.86342 1.96731 1.89125 1.89961 1.91316 1.92554 1.86376 2.05830 2.00461 2.21906 2.07674 2.10829 2.09813 2.11360 2.03891 2.12746 2.10089 2.16723 2.01406 2.16228 1.96973 2.15088 2.13870 2.10170 2.04257 2.37480 2.00886 1.89579 2.29972 2.00089 1.98159 2.01411 2.21052 2.05765 2.06494 2.13651 2.08168 1.98923 1.92563 1.91603 1.86726 1.88616 1.87546 2.06843 2.10032 2.11440 2.29920 2.01194 1.97170 2.11011 1.96184 2.20668 1.92801 1.92406 1.84228 1.91070 1.92680 1.93130 1.82180 1.94277 1.93329 1.93593 1.92309 1.90605 1.93347 1.80699 1.92208 1.96479 1.90954 1.92509 -1.19882 1.96787 1.02735 -1.08668 3.11030 2.74812 -0.44041 -3.01792 1.17580 -0.94849 0.06108 -3.06885 0.45923 -2.77844 -1.13360 3.03936 0.98125 2.56030 -1.51417 0.51868 0.09921 2.30792 -1.94242 -1.04227 1.05876 3.12250 1.41386 -2.76830 -0.70456 1.51426 -0.63798 -2.64850 -0.67770 -2.82993 1.44273 -2.70074 1.43021 -0.58031 -0.96178 2.13058 1.24993 -1.94089 -3.01625 0.07611 -0.81879 1.30171 -2.96091 1.31196 -2.85071 -0.83016 -2.94061 -0.82011 1.20045 1.20497 -1.92776 -0.90305 2.24739 -2.95067 0.19978 -0.06937 3.12275 3.12827 0.03720 -3.04000 -0.00462 0.04703 3.08240 0.09660 -3.12948 -3.05379 0.00331 -3.13724 -0.01839 0.01332 3.13216 -0.91191 2.18341 2.31850 -0.86936 -3.13993 -0.02598 -0.08355 3.03040 0.04381 3.13375 -3.04953 0.04041 0.01827 -3.13461 -3.09842 0.03189 3.09123 -0.00776 -0.02835 -3.12733 2.90336 -0.22955 -0.13674 3.01353 -0.04959 3.06130 -3.13998 -0.02909 0.02214 -3.10769 3.11575 -0.01408 0.17062 -2.86052 -2.97982 0.27223 3.11017 -0.13391 -0.00127 3.03784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000016 0.000543 0.000089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.607230e-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 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 20 20 20 21 22 22 24 24 24 25 25 25 26 26 26 14 24 18 25 19 40 23 26 21 7 20 32 8 10 27 9 28 29 11 30 31 13 16 12 15 13 14 17 19 18 33 21 34 22 35 19 36 37 38 23 23 39 41 42 43 44 45 46 47 48 49 1.4308 1.4839 1.3998 1.4762 1.4064 1.0004 1.3882 1.4843 1.292 1.4739 1.4658 1.0218 1.5607 1.5527 1.1145 1.5524 1.1091 1.1065 1.5168 1.1075 1.1051 1.4524 1.3961 1.4293 1.4085 1.5001 1.4145 1.4071 1.4204 1.4172 1.0949 1.4627 1.1012 1.4205 1.0965 1.419 1.1172 1.1072 1.1046 1.4853 1.4003 1.0981 1.1027 1.1065 1.1006 1.1008 1.1008 1.1055 1.0982 1.1007 1.1048 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 18 19 23 7 7 20 6 6 6 8 8 10 7 7 7 9 9 28 8 8 8 11 11 30 7 7 13 9 9 12 11 11 13 10 10 12 1 1 12 11 11 18 10 10 21 13 13 22 2 2 15 3 3 14 6 6 6 36 36 37 5 5 16 17 17 23 4 4 21 1 1 1 41 41 42 2 2 2 44 44 45 4 4 4 47 47 48 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 40 26 20 32 32 8 10 27 10 27 27 9 28 29 28 29 29 11 30 31 30 31 31 13 16 16 12 15 15 13 14 14 12 17 17 12 19 19 18 33 33 21 34 34 22 35 35 15 19 19 14 18 18 36 37 38 37 38 38 16 23 23 23 39 39 21 22 22 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 114.4149 119.8514 105.381 122.5233 116.8318 115.1293 115.8635 112.6288 110.5366 108.5262 112.3206 105.9463 106.5201 115.2807 107.7438 108.4065 110.0513 108.2598 106.766 112.7197 108.3615 108.8391 109.6156 110.325 106.7857 117.9329 114.8541 127.1433 118.9883 120.7958 120.2139 121.1018 116.8198 121.8945 120.3717 124.1718 115.3986 123.8883 112.8577 123.2376 122.5396 120.4185 117.0298 136.0659 115.0988 108.6212 131.7646 114.6421 113.5367 115.399 126.6548 117.8944 118.3128 122.4131 119.2708 113.9757 110.3289 109.7798 106.9858 108.0694 107.4574 118.512 120.3393 121.1468 131.735 115.2755 112.9698 120.9002 112.4056 126.433 110.4644 110.2407 105.555 109.4749 110.3992 110.6566 104.3807 111.3129 110.7692 110.9225 110.1852 109.2076 110.7793 103.5322 110.1261 112.5748 109.4092 110.3008 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 24 24 14 14 14 25 25 18 18 18 40 40 26 26 23 23 23 20 20 20 32 32 32 7 7 7 32 32 32 6 6 6 10 10 10 27 27 27 6 6 8 8 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 7 7 16 16 7 7 13 13 9 9 15 15 9 9 12 12 11 11 14 14 11 11 13 13 10 10 12 12 1 1 12 12 11 11 33 33 10 10 34 34 13 13 35 35 2 2 15 15 5 5 16 16 17 17 39 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 14 14 24 24 24 18 18 25 25 25 19 19 23 23 26 26 26 7 7 7 7 7 7 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 16 16 16 16 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 23 23 23 12 19 41 42 43 15 19 44 45 46 14 18 21 22 47 48 49 8 10 27 8 10 27 36 37 38 36 37 38 9 28 29 9 28 29 9 28 29 13 16 13 16 13 16 11 30 31 11 30 31 11 30 31 12 15 12 15 12 15 12 17 12 17 21 34 21 34 13 14 13 14 18 33 18 33 10 17 10 17 1 19 1 19 22 35 22 35 3 18 3 18 2 19 2 19 5 23 5 23 23 39 23 39 3 14 3 14 4 22 4 22 4 21 4 -68.6799 112.7544 58.8606 -62.2623 178.2052 157.4588 -25.2313 -172.9147 67.366 -54.346 3.5021 -175.8281 26.3135 -159.1931 -64.9509 174.1422 56.2207 146.6922 -86.7563 29.717 5.6842 132.2357 -111.2911 -59.7166 60.6626 178.906 81.0066 -158.6142 -40.3709 86.7627 -36.5521 -151.7462 -38.8275 -162.1424 82.6635 -154.7397 81.9455 -33.2486 -55.1105 122.0727 71.6124 -111.2043 -172.822 4.3612 -46.9137 74.5828 -169.6477 75.1706 -163.3329 -47.5635 -168.4839 -46.9874 68.7821 69.0411 -110.4509 -51.7411 128.767 -169.0605 11.4476 -3.9733 178.9234 179.2334 2.1301 -174.1818 -0.2664 2.696 176.6114 5.5325 -179.3059 -174.9726 0.189 -179.7518 -1.0537 0.7625 179.4606 -52.2465 125.1007 132.8399 -49.8129 -179.9078 -1.4879 -4.7874 173.6324 2.5105 179.55 -174.7231 2.3164 1.0519 -179.5963 -177.5246 1.8272 177.1152 -0.4432 -1.6245 -179.1829 166.3478 -13.1521 -7.8387 172.6614 -2.8414 175.4002 -179.9063 -1.6647 1.266 -178.058 178.5164 -0.8075 9.7749 -163.8943 -170.7342 15.5966 178.2026 -7.6716 -0.0704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 334.21769999999975 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4.855611 3.583837 4.471328 5.467170 4.765706 5.305703 3.795904 5.905037 6.457190 6.656430 6.045776 6.795662 8.676953 2.609297 0.000000 6.479169 6.830659 7.570473 6.936238 5.604401 3.406711 2.179627 1.106518 2.170469 3.004856 3.481106 4.110130 3.890259 5.459015 4.509706 3.565440 5.064777 5.799054 6.195258 4.491047 4.872405 5.745427 5.692325 6.579691 8.082264 7.403615 2.297985 1.778313 0.000000 5.196867 5.635476 6.210869 6.044750 5.778389 3.993511 2.983519 2.172508 1.107480 2.805874 2.157583 2.774737 2.734941 4.117929 3.308057 3.703952 3.569198 4.527388 4.844265 5.335647 4.682438 4.422401 4.850231 5.790951 6.979858 6.815875 3.752139 3.081216 2.399098 0.000000 5.909354 4.845706 6.238239 7.800127 7.311312 4.223553 3.553082 2.177020 1.105134 4.048821 2.164856 3.450608 4.017480 4.582798 2.637004 5.102928 5.050270 4.050225 4.847928 5.659075 6.273627 6.084474 6.566185 6.521556 6.257185 8.561592 4.307871 2.439444 2.547975 1.776160 0.000000 4.543901 5.123125 5.262987 7.835843 6.667188 1.021823 2.120261 2.563263 3.289069 3.285260 2.963852 3.076197 3.601952 3.675867 3.503023 4.428690 4.960668 4.093344 4.168233 2.121233 5.798141 6.084347 6.452454 4.255971 5.886233 8.736991 2.792607 2.252189 3.553254 4.134459 3.935399 0.000000 5.295550 2.531920 4.617475 9.084943 8.890340 4.656105 4.728865 3.783206 2.762880 5.250353 2.178127 3.455852 4.725101 3.871387 1.094932 6.571513 5.681295 2.148859 3.408796 6.047578 7.735426 6.997207 7.821311 6.098594 3.951268 10.104597 5.693011 3.606209 4.588146 3.596950 2.398784 4.016351 0.000000 6.103314 8.663664 8.175386 4.581808 2.437329 3.637588 2.549227 3.584217 4.493271 2.113229 5.109556 4.669314 3.485420 5.802624 6.460620 1.101166 4.171858 7.343996 7.050930 3.816099 2.093002 4.164629 3.464966 5.686341 9.668174 4.889085 2.037530 4.396339 3.415818 4.227716 5.415869 4.531006 7.030312 0.000000 2.553905 5.980644 4.561738 4.398081 5.546702 4.930402 4.685871 5.184821 4.425784 3.466298 3.685342 2.533645 2.113959 2.677126 4.594793 4.169339 1.096487 4.695790 3.850243 5.757840 4.298128 2.112796 3.462710 3.455454 6.787512 5.792031 5.564941 6.014180 5.795743 4.012680 5.323304 5.400481 5.558450 5.244500 0.000000 5.973602 7.739420 7.339463 7.761651 5.827835 2.174358 2.846126 4.010628 5.270277 3.847035 5.308895 5.016627 4.785993 5.625430 6.119805 4.233295 5.960125 6.663272 6.436088 1.117222 5.435429 6.634233 6.507225 5.078692 8.351168 8.388575 2.486006 3.885851 4.499660 5.807527 6.033728 2.681423 6.647291 3.840312 6.698007 0.000000 4.650134 7.488951 6.471354 6.433817 4.894229 2.121831 2.792593 4.292225 5.197201 3.048482 4.950889 4.199034 3.726780 4.641497 5.905261 3.407425 4.653401 6.259415 5.687240 1.107165 4.368081 5.246954 5.217192 3.608222 8.049723 7.234035 2.801865 4.536371 4.898115 5.525735 6.164328 2.995619 6.673990 3.403338 5.370790 1.787935 0.000000 4.827163 6.739156 5.959308 8.043474 6.636952 2.112978 3.437759 4.581450 5.447595 4.183161 4.974731 4.477455 4.596644 4.639815 5.545534 4.909861 5.684449 5.717350 5.290038 1.104585 6.023260 6.567008 6.771424 3.822562 7.105346 8.930280 3.635601 4.419179 5.385259 6.080075 6.241533 2.385914 6.225666 4.895601 6.178801 1.798285 1.783168 0.000000 4.514129 8.288632 6.786617 2.373657 4.482522 6.328950 5.771629 6.444560 5.930086 4.245583 5.636772 4.559492 3.486299 4.920445 6.739155 4.173698 2.134330 6.997160 6.163198 6.886291 3.493266 1.098065 2.089690 4.954356 9.111941 3.812169 6.333343 7.441683 6.742482 5.208213 6.857015 7.036115 7.624152 5.229753 2.327375 7.669403 6.211489 7.484780 0.000000 2.017759 3.969696 1.000387 8.260655 8.879392 5.556505 6.321885 6.752105 6.065062 5.972531 4.577407 3.776063 4.761394 2.363761 4.356675 7.122715 4.843045 3.253771 1.930081 6.179096 7.712372 6.042379 7.256473 2.972155 3.831969 9.688183 7.336365 6.969261 7.776386 6.400443 6.681029 5.468595 5.329614 7.955353 4.139004 7.273090 6.194303 5.860010 6.223939 0.000000 2.135841 6.267976 4.443940 5.662464 5.428782 3.148479 3.769009 4.978918 5.080877 3.177680 4.223852 2.925932 2.665781 2.725462 5.054263 3.920974 3.036273 4.971764 3.927066 3.219415 4.480707 3.882965 4.515146 1.102650 6.702817 6.890857 4.435688 5.446651 5.804370 5.239275 6.109000 3.780934 6.083270 4.613128 3.316194 4.281046 2.696402 3.325648 4.557285 3.907425 0.000000 2.135959 5.545276 3.440928 7.395659 7.206115 3.723975 4.798335 5.794618 5.806898 4.629758 4.641646 3.567582 3.995409 2.749255 4.993436 5.576393 4.458908 4.484236 3.350479 3.736804 6.266093 5.489857 6.272534 1.106507 5.614946 8.668999 5.543089 5.972428 6.781854 6.219996 6.678905 3.946024 6.003233 6.174992 4.397110 4.825821 3.601762 3.295624 6.030741 2.949903 1.803812 0.000000 2.071034 6.697089 4.173862 6.373106 6.690332 4.838469 5.556837 6.674871 6.564530 4.878168 5.475085 4.130414 4.086067 3.346963 6.040787 5.530063 3.968349 5.559041 4.236937 4.791563 5.792531 4.658784 5.484455 1.100628 6.811215 7.716961 6.243871 7.104345 7.539695 6.687389 7.536775 5.314869 7.121864 6.291823 3.822552 5.853449 4.253368 4.602380 4.964305 3.339578 1.809212 1.815206 0.000000 6.336675 2.048989 3.917618 12.042655 12.216307 7.420408 8.174098 7.737920 6.908926 8.586522 5.715053 6.203670 7.699351 5.476061 4.389052 9.978468 8.336520 3.341451 4.082681 8.383938 11.013558 9.736121 10.855981 7.166622 1.100830 13.319670 9.177445 7.385012 8.717686 7.670864 6.759103 6.665475 4.369279 10.553872 7.776174 9.167837 8.999655 7.978514 10.098619 4.899766 7.773716 6.680464 7.908937 0.000000 4.969787 2.138308 2.372443 10.902686 11.350192 7.022183 7.789906 7.617189 6.719141 7.910027 5.315060 5.408192 6.829527 4.386196 4.226050 9.257435 7.237755 2.861492 2.983434 7.918959 10.125947 8.588109 9.799876 5.913613 1.100806 12.260613 8.849542 7.484306 8.644653 7.323422 6.824027 6.465121 4.623157 9.963031 6.545237 8.849755 8.336496 7.516805 8.831355 3.291645 6.665090 5.549918 6.512094 1.813582 0.000000 5.110671 2.135174 2.862070 11.090621 11.081040 6.116798 7.083999 6.946099 6.362163 7.519404 5.044673 5.257522 6.700091 4.393954 3.947246 8.888554 7.410329 2.767449 3.097489 6.897574 9.932513 8.811111 9.867678 5.685785 1.105535 12.379201 8.051802 6.596262 8.010326 7.172181 6.466051 5.410518 4.267750 9.431546 6.946687 7.723417 7.486993 6.376322 9.252808 3.762307 6.319885 5.055462 6.433498 1.809393 1.798537 0.000000 8.021256 11.757579 10.547183 2.136754 2.219481 7.719916 6.798148 7.696854 7.964998 5.536893 8.355236 7.508422 6.012712 8.315367 9.733770 4.312433 5.446946 10.375866 9.716214 7.754008 2.894626 4.200576 2.876163 7.756995 12.698579 1.098188 6.597007 8.703540 7.463008 7.198239 8.889048 8.676237 10.459114 4.593117 6.307622 7.993271 6.889837 8.643946 4.481780 10.006375 6.877385 8.670125 7.765320 13.681569 12.650482 12.631766 0.000000 8.377861 12.110013 10.824025 2.044345 3.818008 8.824015 7.893133 8.633703 8.592303 6.478472 8.891583 8.027728 6.606826 8.731388 10.204722 5.467866 5.717808 10.770030 10.076524 9.038575 4.049227 4.320702 3.346447 8.370740 13.055525 1.100733 7.886743 9.703905 8.437716 7.696496 9.462170 9.723972 10.938730 5.981099 6.350683 9.419108 8.190267 9.879900 4.165731 10.253228 7.647561 9.388649 8.285173 14.026528 12.888575 13.120224 1.829134 0.000000 8.072210 11.286628 10.404967 2.133557 2.943612 7.828655 6.703459 7.265661 7.297652 5.415788 7.843237 7.198217 5.773552 8.140103 9.198024 4.349188 5.167815 9.958503 9.466042 8.183878 3.114043 3.958320 2.812844 8.114696 12.361545 1.104753 6.627398 8.341288 6.921941 6.373504 8.095110 8.684111 9.816818 4.749639 5.965010 8.461993 7.479087 9.131899 4.172689 9.974382 7.278166 9.055825 8.268109 13.278428 12.331094 12.436504 1.798009 1.809945 0.000000 0.3766752 0.1207694 0.1101612 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= 294 294 294 294 294 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17524 LenP2D= 54567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.00D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1204.68984539486 -1204.82087608636 -0.131030691500 -1204.89404916192 -0.073173075562 -1202.32030857061 2.573740591318 -1204.92947097167 -2.609162401068 -1205.06931425817 -0.139843286493 -1205.10238559629 -0.033071338124 -1205.10638526280 -0.003999666512 -1205.10711065100 -0.000725388194 -1205.10720948543 -0.000098834431 -1205.10721145454 -0.000001969116 -1205.10730078477 -0.000089330224 -1205.10730821497 -0.000007430198 -1205.10730464992 0.000003565049 -1205.10730867457 -0.000004024650 -1205.10730881647 -0.000000141904 -1205.10730881969 -0.000000003221 -1205.10730881985 -0.000000000154 -1205.10730881988 -0.000000000031 -1205.10730881988 -0.000000000005 -1205.10730882 20 1.201300927096e+03 -7.733132019105e+03 2.867351445886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.95618147e-01 1.79417018e+00 -1.19438110e-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 42 43 44 45 46 47 48 49 8 8 8 8 8 7 6 6 6 6 6 6 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 1 1 1 1 1 1 -0.002315952 -0.039721989 -0.007163528 0.026156131 -0.016198166 -0.023152083 0.027377988 -0.008602847 0.007509771 0.002644327 -0.026508935 0.010814121 -0.041964764 -0.002975083 0.047935433 0.004814891 -0.014773893 -0.004877710 0.004142763 0.010294990 -0.008276626 -0.002985624 0.001169356 -0.004503277 -0.000055697 -0.006177329 -0.004602875 0.038056671 0.001990182 -0.014353780 0.003098037 0.004942971 -0.002523998 -0.001842667 0.015522163 0.005240671 0.017042679 0.020663296 0.011431445 -0.006184533 0.028828354 -0.020053180 -0.007274303 0.003627279 -0.002064829 -0.027403945 -0.007673428 -0.000680367 -0.027345050 -0.026888574 -0.017014237 -0.008345448 0.010711043 -0.001913402 -0.002948840 -0.000124687 -0.001114492 0.012463100 -0.002387442 0.019091997 0.031486820 0.007989015 -0.024984150 0.026725142 -0.014854655 -0.021809681 -0.006978727 0.015982652 0.019778080 -0.007170518 0.001693762 0.021904771 0.008712560 0.004484852 0.011363114 -0.025529854 0.014267295 -0.016790925 -0.016926304 0.003448930 0.001224834 0.004110851 0.002996225 0.006712942 -0.005733370 0.002192588 -0.001654191 -0.006925790 -0.002308029 -0.002303033 0.004479823 0.002826014 -0.001920820 0.008828883 0.005083250 -0.003660508 0.004108386 0.002080532 -0.002467944 -0.001556777 0.005078830 0.003517591 0.007095345 0.001361036 -0.001153008 -0.014326111 0.005430646 0.004015372 -0.004477165 -0.004031709 -0.002841664 0.004426253 0.000367271 0.006072922 -0.004645598 -0.006825975 -0.002349117 -0.011774280 -0.014595602 0.006128474 -0.006311397 0.006387115 0.003311838 0.005284644 0.005869266 0.003813705 -0.001644243 -0.006159060 0.001131638 0.004362392 -0.002212094 -0.003135149 -0.001281771 -0.001555114 0.009127874 -0.001762813 0.010092747 0.002542899 0.000320056 0.009076956 0.002084412 -0.004746988 -0.003140271 0.000520655 0.004720790 0.003256265 -0.007909986 0.047935433 0.012985445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.16967255778 -1205.16964131392 0.000031243862 -1205.16964268293 -0.000001369012 -1205.16990857855 -0.000265895622 -1205.16991530248 -0.000006723930 -1205.16991180227 0.000003500217 -1205.16991546272 -0.000003660451 -1205.16991564128 -0.000000178564 -1205.16991564416 -0.000000002877 -1205.16991564503 -0.000000000868 -1205.16991564500 0.000000000021 -1205.16991564501 -0.000000000008 -1205.16991565 12 1.199377410438e+03 -7.632781746960e+03 2.818633126093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799762 -18.797314 -18.788223 -18.785993 -18.725285 -13.985447 -9.981813 -9.975561 -9.966330 -9.965214 -9.960604 -9.949596 -9.942360 -9.937839 -9.937178 -9.932347 -9.931180 -9.921266 -9.919439 -9.918948 -9.917608 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0.169078 0.171812 0.173563 0.178890 0.179901 0.184047 0.185550 0.186958 0.187395 0.190941 0.195474 0.198038 0.204728 0.206879 0.209931 0.218811 0.227818 0.230932 0.232821 0.238309 0.241062 0.242227 0.252376 0.262249 0.264978 0.268278 0.269709 0.278486 0.284274 0.285942 0.289644 0.294428 0.303149 0.303639 0.311979 0.320830 0.323814 0.327475 0.329934 0.339451 0.349003 0.352238 0.359348 0.364763 0.372235 0.376505 0.388133 0.388836 0.390566 0.395045 0.398783 0.401366 0.408499 0.420868 0.422056 0.428180 0.434293 0.445293 0.450543 0.452538 0.459395 0.464435 0.465905 0.472894 0.480008 0.493416 0.494975 0.507958 0.512342 0.524163 0.536249 0.550320 0.555127 0.562671 0.573029 0.577347 0.593030 0.595968 0.601914 0.626444 0.628926 0.632399 0.646763 0.648550 0.671448 0.687919 0.692938 0.700367 0.715075 0.731513 0.740519 0.765582 0.780758 0.790226 0.800258 0.802487 0.816124 0.827918 0.841521 0.852651 0.855688 0.869771 0.879844 0.888874 0.892228 0.897484 0.909639 0.919056 0.926769 0.935500 0.953983 0.969211 0.985561 0.990802 0.995298 1.009752 1.012961 1.022314 1.028892 1.040790 1.042032 1.052975 1.068584 1.070987 1.073002 1.077639 1.098063 1.102581 1.111051 1.119591 1.122138 1.132671 1.138192 1.147768 1.156010 1.161932 1.174641 1.182432 1.203779 1.219461 1.250619 1.270085 1.278314 1.286896 1.292972 1.303292 1.324549 1.385280 1.416329 1.467089 1.475114 1.526791 1.716271 1.721917 1.761080 1.763822 1.810364 22.265642 22.435729 22.517296 22.522539 22.526582 22.535593 22.551614 22.566123 22.598398 22.605400 22.619409 22.636626 22.656435 22.688018 22.697196 22.704632 22.739319 22.758316 22.768704 22.826154 31.520414 41.530421 41.541686 41.546715 41.577672 41.586099 29.116528 29.117875 29.116888 29.116820 29.117673 22.048880 15.955667 15.955351 15.954246 15.955796 15.953957 15.958394 15.958523 15.958432 15.958382 15.954088 15.953404 15.953533 15.953510 15.958601 15.952245 15.953829 15.952699 15.957352 15.956241 15.953164 2.416110 2.521472 2.546298 2.692169 2.618694 1.682457 1.589722 1.591741 1.570711 1.617130 1.654538 1.711130 1.686518 1.605275 1.628452 1.605329 1.711401 1.589421 1.557762 1.612639 1.627368 1.582783 1.509391 1.599211 1.541306 1.586970 1.497381 1.496132 1.527852 1.473999 1.418763 1.344688 1.372858 1.264508 1.275483 1.235404 1.209771 1.237314 1.302368 1.301490 1.343674 1.276458 1.216999 1.330288 1.464691 1.204632 1.262434 1.493900 1.743956 1.279884 1.799833 1.678079 1.433590 1.795403 1.707885 1.645473 1.500827 1.615614 1.580704 1.957216 1.952194 1.916009 1.958331 1.690836 1.668779 1.873538 2.289113 1.880307 1.771971 1.609091 1.773525 1.645306 1.743266 1.985412 2.056637 1.936068 1.701726 1.321692 1.518220 1.878839 1.396056 1.400862 1.349167 1.491150 1.708250 1.428164 1.178674 1.333277 1.402353 1.249572 1.324364 1.464927 1.357459 1.461128 1.285429 1.314885 1.451592 1.388634 1.538790 1.557158 1.625678 1.256662 1.407898 1.188512 1.268539 1.147987 1.650938 1.573485 1.595240 2.002919 1.549046 1.794532 1.671634 1.568456 1.410976 1.378634 1.686880 1.492410 1.531134 1.389882 1.575086 1.739327 1.604215 1.747976 1.628729 1.646966 1.584354 1.835632 1.899974 1.757146 1.603654 1.536462 1.899434 1.723189 1.926393 2.014722 2.105587 2.194433 1.813347 1.745492 1.916630 2.154742 1.985083 1.986129 1.714887 2.023843 1.874100 1.871202 1.907947 1.947498 2.051463 2.188322 1.827064 2.258273 2.049790 1.945778 2.178731 1.891426 2.154321 2.132932 1.997947 1.975228 2.197789 2.171433 2.004484 2.193005 2.226515 2.188449 2.148507 2.061519 1.961737 1.944984 2.296213 2.650253 2.369533 2.421057 2.617391 2.518310 2.329872 2.091569 2.350579 2.033760 2.151290 2.426075 2.514062 2.375309 2.622788 2.350889 2.585133 2.491104 2.567110 2.518346 2.471941 2.599609 2.707461 2.437184 2.599883 2.640235 2.850371 2.773726 2.903744 2.870840 2.788978 2.716388 2.893756 2.703587 2.778209 2.887836 2.841327 2.824728 2.601820 2.792665 2.811514 2.793671 2.853066 2.816238 2.895540 2.856992 2.859550 2.850601 2.635895 2.731881 2.666644 2.728720 2.693887 2.677594 2.702049 2.663469 2.863955 2.808984 2.864368 2.746025 2.897216 3.012131 2.799509 2.720714 3.010358 2.844220 2.971125 2.833716 2.907056 2.967787 3.048712 3.011577 2.917148 3.033473 3.532001 3.136637 3.178162 5.268278 5.213036 5.262762 5.329074 5.390641 57.413550 57.408603 57.393804 57.391873 57.392446 57.401798 57.402869 57.404843 57.409658 57.407145 57.407882 57.396741 57.402093 57.380535 57.394397 57.404167 57.401622 57.396543 57.388629 57.393132 80.072157 105.845090 105.842184 105.842217 105.838959 105.842600 1.199377410438D+03 PT36752.200S 2017-07-20T03:16:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N C C C C C C 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 H H H H H H -0.291293 -0.269447 -0.389016 -0.229461 -0.178889 -0.266733 -0.363451 -0.468426 -0.667190 0.539934 0.557693 0.087794 0.207011 0.062482 -0.704718 -0.602625 -0.300210 0.293352 -0.087778 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0.81386 0.75461 0.55669 0.92944 0.91788 0.75836 0.10021 0.10562 0.19596 1.17439 0.81392 0.76568 0.33636 0.77028 0.91561 0.86404 -0.03907 0.03697 0.13815 1.17433 0.81387 0.75667 0.38018 0.89815 0.81122 0.85579 0.13662 0.08129 0.14032 1.17428 0.81442 0.73343 0.68616 0.92678 0.93795 0.81305 0.21447 0.23254 0.10553 1.17452 0.81380 0.78020 0.35741 0.87507 0.86888 0.76698 0.05547 0.09682 0.14336 1.17435 0.81398 0.75011 0.55188 0.91187 0.92131 0.79298 0.04386 0.15489 0.23009 1.17454 0.81376 0.77864 0.39730 0.83191 0.87352 0.79137 -0.06679 0.05402 0.14469 1.17439 0.81427 0.74791 0.69612 0.92525 0.96838 0.72737 0.17623 0.19103 0.08509 1.17437 0.81430 0.75110 0.68240 0.83123 0.93157 0.86477 0.13225 0.17496 0.14655 1.17438 0.81430 0.75297 0.68620 0.71174 0.93831 0.97251 0.08983 0.17294 0.19629 0.51801 0.26622 0.51295 0.26662 0.51455 0.25392 0.51159 0.25368 0.51533 0.25196 0.50141 0.21424 0.51213 0.22391 0.51007 0.26377 0.51425 0.24185 0.51099 0.28253 0.51284 0.25728 0.51280 0.26991 0.51010 0.25129 0.46598 0.15131 0.51202 0.22805 0.51285 0.26841 0.51330 0.25560 0.51419 0.25955 0.51059 0.23390 0.51290 0.27180 0.50416 0.21326 0.51427 0.26068 0.51242 0.26700 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 46 47 48 49 O O O O O N C C C C C C 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 H H H H H H -0.347715 -0.277119 -0.444486 -0.269871 -0.293047 -0.351933 -0.311015 -0.471034 -0.649361 0.496202 0.477205 0.187540 0.253949 0.048317 -0.669597 -0.581309 -0.307038 0.223679 -0.048451 -0.638620 0.067483 -0.345334 0.207029 -0.506048 -0.503514 -0.509466 0.215768 0.220421 0.231526 0.234729 0.232711 0.284348 0.263962 0.226164 0.243907 0.206479 0.229880 0.217290 0.238604 0.382717 0.259939 0.218739 0.231094 0.226258 0.255508 0.215302 0.282576 0.225053 0.220579 0.00000 8.52876045e-01 3.57158017e-01 5.92363465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1678 0.9078 1.5056 2.7911 -163.1531 -144.2622 -145.0608 5.7247 16.3492 -2.7339 -12.3277 6.5631 5.7646 5.7247 16.3492 -2.7339 62.1560 -57.6456 41.9996 11.7012 -68.5946 -23.1883 -12.5733 -25.9712 11.0199 -3.6142 -8744.5966 -2343.8951 -1435.0342 229.4427 312.4160 0.3434 -69.3248 -172.2501 -68.4243 -2025.8855 -1789.7245 -602.6019 -7.0514 -69.7451 19.7399 0 -1205.1699156 7.277E-9 2.018E-5 -9.1653478,4.879541,4.2858068,4.2562109,12.1552379,-2.0325791 C01 [X(C20H23N1O5)] 0.852876 0.357158 0.5923635 @ -0.000037555 -0.000057306 -0.000028581 -0.000016523 0.000039117 0.000009146 -0.000037965 -0.000012146 0.000005732 -0.000026668 0.000025165 -0.000006737 0.000066855 -0.000012000 -0.000024994 -0.000001112 -0.000012200 -0.000022634 0.000011912 -0.000023183 0.000021610 0.000000663 -0.000016934 -0.000004534 0.000003504 0.000000964 0.000005551 -0.000024818 0.000012537 -0.000010391 0.000022643 0.000005735 -0.000011158 -0.000013893 -0.000046582 -0.000001397 -0.000000432 -0.000003616 0.000009335 0.000033508 0.000059189 -0.000019236 -0.000012176 0.000009072 -0.000021656 0.000040156 -0.000002447 0.000012193 0.000028942 0.000016333 0.000007547 -0.000002162 -0.000065597 0.000038141 0.000023990 0.000012263 0.000006387 -0.000012293 0.000008588 -0.000004247 -0.000083483 0.000011443 0.000001714 -0.000009153 0.000004097 -0.000003381 0.000000846 0.000004540 0.000024987 -0.000002698 0.000033622 0.000051566 0.000023971 -0.000055033 -0.000034285 0.000026301 -0.000016900 0.000016894 0.000005864 0.000012741 -0.000003204 -0.000003823 -0.000001690 -0.000006288 -0.000000431 -0.000003994 -0.000008655 0.000004056 -0.000002262 -0.000000860 -0.000000101 -0.000004070 -0.000003576 -0.000009124 0.000033710 0.000000981 -0.000001416 -0.000005210 0.000001914 -0.000003024 -0.000004955 -0.000003584 -0.000008392 -0.000003305 -0.000001145 0.000012290 0.000001505 -0.000000423 0.000005279 0.000010577 -0.000000772 -0.000005047 -0.000002219 0.000002506 0.000001918 0.000004917 -0.000001608 0.000005154 0.000025861 -0.000009935 0.000003244 -0.000006447 0.000000261 -0.000003281 -0.000006654 -0.000000354 0.000000157 0.000006154 0.000006003 -0.000002897 0.000008475 0.000004144 0.000018978 0.000029235 0.000009575 -0.000015740 -0.000001929 0.000003855 0.000001220 -0.000000335 -0.000004517 -0.000004026 0.000001061 -0.000000996 -0.000003218 -0.000009889 -0.000000890 334.21769999999975 AuxInfo=1/0/N:20,26,25,24,9,17,8,22,15,16,11,13,10,7,21,23,18,12,19,14,6,5,3,4,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:49OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s11;s10s12;s1s12;s11;s10;s13;s2s15;s3s14s18;s6;s5s16;s17;s4s21s22;s1;s2;s4;s7;s8;s8;s9;s9;s6;s15;s16;s17;s20;s20;s20;s22;s3;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000146030 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H23NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:20,26,25,24,9,17,8,22,15,16,11,13,10,7,21,23,18,12,19,14,6,5,3,4,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:49OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s11;s10s12;s1s12;s11;s10;s13;s2s15;s3s14s18;s6;s5s16;s17;s4s21s22;s1;s2;s4;s7;s8;s8;s9;s9;s6;s15;s16;s17;s20;s20;s20;s22;s3;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10517.inp" -scrdir="/scratch/" chk=000146030-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 000146030 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 16 16 16 16 16 14 12 12 12 12 12 12 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 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 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 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| 0.000364 0.000064 0.076767 0.016629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.710974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2409.6013313289 306 716 306 95 95 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 49 49 49 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 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:20,26,25,24,9,17,8,22,15,16,11,13,10,7,21,23,18,12,19,14,6,5,3,4,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:49OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s11;s10s12;s1s12;s11;s10;s13;s2s15;s3s14s18;s6;s5s16;s17;s4s21s22;s1;s2;s4;s7;s8;s8;s9;s9;s6;s15;s16;s17;s20;s20;s20;s22;s3;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.894367 0.000000 2.644548 3.009383 0.000000 6.358391 10.146872 8.816418 0.000000 6.873444 10.305395 9.315489 2.858638 0.000000 4.291947 5.789661 5.524702 6.957673 5.697742 0.000000 4.841684 6.346495 6.300203 6.135564 4.775750 1.473866 0.000000 5.548690 5.863588 6.523299 6.949653 5.801972 2.525506 1.560706 0.000000 5.047362 4.919136 5.760855 6.854822 6.349744 3.375490 2.629698 1.552444 0.000000 4.205383 6.670429 6.137708 4.641341 3.725648 2.487705 1.552676 2.585976 2.967688 0.000000 3.772413 3.702584 4.244140 6.989371 6.801794 3.159237 3.019670 2.555349 1.516829 3.166638 0.000000 2.510975 4.283621 3.749038 6.035636 6.043741 2.912198 2.940705 3.197473 2.538685 2.561872 1.429273 0.000000 3.007884 5.778340 4.968931 4.622539 4.575750 3.014703 2.575481 3.247663 2.942291 1.452418 2.551146 1.500136 0.000000 1.430804 3.778249 2.427038 6.700444 6.977562 3.635776 4.099688 4.477243 3.815489 3.735042 2.422400 1.414514 2.548247 0.000000 4.202018 2.381067 3.740900 8.288278 8.197667 4.018528 4.198241 3.574427 2.544028 4.533673 1.408452 2.460207 3.838144 2.776628 0.000000 5.223978 8.057836 7.390997 3.828860 2.369183 3.524679 2.486352 3.532284 4.089824 1.396062 4.511727 3.888434 2.550912 4.987430 5.899643 0.000000 3.020164 6.460907 5.237463 3.708902 4.500303 4.343089 3.905375 4.554638 4.050274 2.526906 3.602664 2.457864 1.407104 3.035830 4.758888 3.086426 0.000000 3.696420 1.399784 2.476154 8.791189 8.921841 4.614705 5.114954 4.794268 3.863272 5.315180 2.477770 2.890302 4.387226 2.449937 1.417168 6.697102 5.102296 0.000000 2.375619 2.518882 1.406439 8.059890 8.367032 4.446378 5.068127 5.160690 4.356250 4.979371 2.839444 2.494161 3.867204 1.420388 2.429763 6.298888 4.366647 1.419046 0.000000 4.869726 6.930948 6.290318 7.250858 5.679119 1.465847 2.504263 3.797550 4.805813 3.285313 4.580961 4.107505 3.964346 4.585148 5.386876 3.909457 5.109244 5.796898 5.431996 0.000000 5.724193 9.088128 8.118540 2.500226 1.292028 4.864884 3.934745 4.921399 5.272959 2.651327 5.615509 4.816520 3.329848 5.762352 7.006546 1.462697 3.234354 7.702772 7.147825 5.089496 0.000000 4.179812 7.863331 6.537061 2.317311 3.707456 5.334802 4.712917 5.455744 5.098446 3.172588 4.910573 3.846851 2.580740 4.422669 6.124533 3.092911 1.420452 6.514678 5.756930 5.896191 2.576368 0.000000 5.306971 8.942485 7.742183 1.388199 2.411290 5.586276 4.770690 5.620550 5.574933 3.260356 5.692433 4.746233 3.290279 5.508871 7.019503 2.567721 2.574267 7.567763 6.889334 5.961202 1.485339 1.400332 0.000000 1.483871 5.835281 3.621565 6.377270 6.450568 3.841558 4.620098 5.666088 5.569097 4.101960 4.463164 3.174242 3.315674 2.450352 5.031116 4.952455 3.521790 4.641028 3.412542 3.976345 5.465257 4.468251 5.308233 0.000000 5.245658 1.476246 2.844552 11.055628 11.253398 6.564190 7.351128 7.059954 6.250212 7.673761 4.938903 5.259950 6.740881 4.433563 3.718470 9.055950 7.348732 2.489143 3.031354 7.503214 10.051389 8.746561 9.873545 6.073992 0.000000 7.758218 11.378411 10.211644 1.484294 2.768720 7.830473 6.859757 7.618010 7.675095 5.489752 8.040042 7.217887 5.759110 8.015964 9.389235 4.415008 5.026456 10.021395 9.382501 8.048860 3.004616 3.697257 2.519096 7.695358 12.354365 0.000000 5.789895 7.392916 7.351381 6.293844 4.448471 2.111439 1.114479 2.152581 3.498563 2.153362 4.101146 4.031755 3.465709 5.163335 5.251957 2.465940 4.672794 6.195690 6.152609 2.573895 3.885014 5.239843 5.003066 5.385500 8.376802 6.809520 0.000000 5.996019 5.664277 6.629867 8.003204 6.726932 2.595738 2.172751 1.109060 2.195618 3.501308 2.939361 3.760641 4.102024 4.855610 3.583836 4.471328 5.467170 4.765705 5.305703 3.795904 5.905037 6.457189 6.656430 6.045776 6.795662 8.676953 2.609297 0.000000 6.479168 6.830659 7.570472 6.936237 5.604401 3.406711 2.179626 1.106518 2.170469 3.004856 3.481106 4.110129 3.890259 5.459015 4.509706 3.565440 5.064776 5.799054 6.195258 4.491046 4.872404 5.745426 5.692324 6.579691 8.082264 7.403615 2.297984 1.778313 0.000000 5.196866 5.635476 6.210869 6.044749 5.778389 3.993511 2.983519 2.172508 1.107480 2.805875 2.157583 2.774737 2.734941 4.117928 3.308057 3.703952 3.569198 4.527388 4.844265 5.335646 4.682438 4.422401 4.850231 5.790951 6.979858 6.815875 3.752139 3.081215 2.399098 0.000000 5.909354 4.845706 6.238239 7.800127 7.311313 4.223554 3.553081 2.177020 1.105133 4.048822 2.164856 3.450608 4.017480 4.582798 2.637004 5.102928 5.050270 4.050225 4.847928 5.659075 6.273626 6.084474 6.566185 6.521557 6.257185 8.561591 4.307871 2.439444 2.547975 1.776160 0.000000 4.543902 5.123125 5.262986 7.835843 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1.104584 6.023260 6.567007 6.771424 3.822562 7.105346 8.930279 3.635601 4.419179 5.385258 6.080075 6.241533 2.385914 6.225666 4.895601 6.178801 1.798284 1.783168 0.000000 4.514129 8.288632 6.786617 2.373657 4.482522 6.328950 5.771629 6.444560 5.930086 4.245583 5.636772 4.559492 3.486299 4.920445 6.739155 4.173698 2.134330 6.997160 6.163198 6.886291 3.493267 1.098065 2.089690 4.954356 9.111941 3.812169 6.333343 7.441683 6.742481 5.208213 6.857015 7.036115 7.624153 5.229753 2.327375 7.669403 6.211489 7.484780 0.000000 2.017759 3.969696 1.000387 8.260654 8.879392 5.556504 6.321886 6.752105 6.065062 5.972531 4.577407 3.776063 4.761393 2.363762 4.356675 7.122715 4.843044 3.253771 1.930081 6.179096 7.712371 6.042379 7.256473 2.972155 3.831969 9.688183 7.336365 6.969260 7.776385 6.400442 6.681029 5.468595 5.329615 7.955354 4.139004 7.273090 6.194303 5.860010 6.223939 0.000000 2.135841 6.267976 4.443939 5.662464 5.428783 3.148478 3.769009 4.978918 5.080877 3.177680 4.223852 2.925932 2.665781 2.725462 5.054263 3.920974 3.036274 4.971764 3.927067 3.219414 4.480707 3.882965 4.515146 1.102650 6.702817 6.890857 4.435688 5.446651 5.804370 5.239275 6.109000 3.780934 6.083270 4.613129 3.316194 4.281046 2.696402 3.325647 4.557286 3.907425 0.000000 2.135958 5.545276 3.440927 7.395658 7.206115 3.723974 4.798336 5.794617 5.806898 4.629758 4.641646 3.567582 3.995408 2.749255 4.993436 5.576393 4.458908 4.484236 3.350480 3.736805 6.266093 5.489856 6.272534 1.106506 5.614946 8.668998 5.543089 5.972428 6.781854 6.219995 6.678905 3.946024 6.003233 6.174993 4.397110 4.825821 3.601762 3.295625 6.030741 2.949903 1.803811 0.000000 2.071034 6.697089 4.173862 6.373106 6.690332 4.838469 5.556838 6.674871 6.564530 4.878168 5.475085 4.130414 4.086067 3.346963 6.040787 5.530063 3.968350 5.559041 4.236937 4.791564 5.792531 4.658783 5.484455 1.100629 6.811215 7.716961 6.243872 7.104345 7.539695 6.687389 7.536775 5.314870 7.121865 6.291824 3.822553 5.853449 4.253369 4.602381 4.964305 3.339578 1.809213 1.815206 0.000000 6.336676 2.048989 3.917618 12.042655 12.216307 7.420408 8.174099 7.737921 6.908926 8.586522 5.715054 6.203671 7.699351 5.476062 4.389052 9.978469 8.336520 3.341452 4.082681 8.383938 11.013558 9.736121 10.855981 7.166623 1.100831 13.319669 9.177445 7.385012 8.717686 7.670864 6.759103 6.665475 4.369278 10.553873 7.776174 9.167838 8.999656 7.978514 10.098620 4.899767 7.773716 6.680464 7.908938 0.000000 4.969787 2.138308 2.372443 10.902685 11.350192 7.022183 7.789906 7.617189 6.719141 7.910027 5.315060 5.408192 6.829527 4.386196 4.226050 9.257435 7.237754 2.861492 2.983433 7.918959 10.125947 8.588109 9.799876 5.913612 1.100806 12.260613 8.849542 7.484306 8.644652 7.323421 6.824027 6.465121 4.623156 9.963032 6.545237 8.849755 8.336495 7.516805 8.831354 3.291645 6.665089 5.549917 6.512094 1.813583 0.000000 5.110671 2.135174 2.862070 11.090621 11.081040 6.116798 7.083999 6.946099 6.362162 7.519404 5.044673 5.257522 6.700091 4.393954 3.947246 8.888554 7.410329 2.767449 3.097489 6.897574 9.932513 8.811111 9.867678 5.685785 1.105535 12.379200 8.051802 6.596262 8.010326 7.172181 6.466050 5.410518 4.267749 9.431546 6.946687 7.723417 7.486993 6.376322 9.252808 3.762308 6.319884 5.055462 6.433499 1.809394 1.798537 0.000000 8.021256 11.757579 10.547183 2.136755 2.219481 7.719917 6.798148 7.696854 7.964999 5.536893 8.355237 7.508422 6.012712 8.315367 9.733771 4.312433 5.446947 10.375866 9.716214 7.754008 2.894627 4.200576 2.876164 7.756995 12.698579 1.098188 6.597008 8.703540 7.463009 7.198239 8.889049 8.676238 10.459115 4.593118 6.307622 7.993272 6.889838 8.643946 4.481780 10.006375 6.877386 8.670125 7.765320 13.681570 12.650482 12.631767 0.000000 8.377861 12.110013 10.824025 2.044345 3.818008 8.824016 7.893134 8.633703 8.592303 6.478472 8.891583 8.027729 6.606826 8.731389 10.204722 5.467866 5.717809 10.770030 10.076524 9.038575 4.049228 4.320702 3.346448 8.370740 13.055525 1.100734 7.886743 9.703905 8.437717 7.696496 9.462170 9.723973 10.938731 5.981099 6.350684 9.419109 8.190267 9.879900 4.165731 10.253228 7.647562 9.388649 8.285173 14.026529 12.888575 13.120225 1.829133 0.000000 8.072210 11.286628 10.404967 2.133558 2.943612 7.828656 6.703459 7.265662 7.297653 5.415789 7.843237 7.198217 5.773552 8.140103 9.198024 4.349188 5.167816 9.958503 9.466043 8.183878 3.114043 3.958321 2.812844 8.114697 12.361546 1.104754 6.627399 8.341289 6.921941 6.373504 8.095110 8.684112 9.816819 4.749640 5.965011 8.461994 7.479087 9.131899 4.172689 9.974382 7.278166 9.055825 8.268109 13.278429 12.331094 12.436505 1.798009 1.809945 0.000000 C20H23NO5 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 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:20,26,25,24,9,17,8,22,15,16,11,13,10,7,21,23,18,12,19,14,6,5,3,4,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:49OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s11;s10s12;s1s12;s11;s10;s13;s2s15;s3s14s18;s6;s5s16;s17;s4s21s22;s1;s2;s4;s7;s8;s8;s9;s9;s6;s15;s16;s17;s20;s20;s20;s22;s3;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3766753 0.1207694 0.1101613 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= 20503 NPrTT= 104811 LenC2= 17524 LenP2D= 54567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.00D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1204.77957662506 -1204.80245881045 -0.022882185395 -1204.49096931104 0.311489499412 -1204.79231052978 -0.301341218743 -1205.09677632891 -0.304465799130 -1205.11285420932 -0.016077880410 -1205.16524859126 -0.052394381933 -1205.16810142605 -0.002852834793 -1205.16950791913 -0.001406493079 -1205.16965592143 -0.000148002302 -1205.16968122321 -0.000025301777 -1205.16968908881 -0.000007865608 -1205.16969108088 -0.000001992062 -1205.16986786168 -0.000176780805 -1205.16987700398 -0.000009142301 -1205.16987017708 0.000006826906 -1205.16987717282 -0.000006995742 -1205.16987750276 -0.000000329944 -1205.16987750401 -0.000000001250 -1205.16987750467 -0.000000000657 -1205.16987750486 -0.000000000195 -1205.16987750484 0.000000000020 -1205.16987750 22 1.199377618628e+03 -7.632782482988e+03 2.818633655526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 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= 750000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 1.74D+03 2.60D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 8.18D+02 4.53D+00. 147 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.78D+00 7.82D-02. 147 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 9.35D-04 1.76D-03. 99 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 8.98D-08 2.29D-05. 11 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.10D-11 2.49D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 4.86D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 701 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.091 7.545 230.654 -3.946 -5.361 178.461 919.926 3.128 480.131 -43.539 -10.831 310.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10211.400S 2017-07-21T08:35:31.000+02:00 -18.79976 -18.79730 -18.78822 -18.78599 -18.72528 -13.98545 -9.98180 -9.97555 -9.96634 -9.96521 -9.96061 -9.94959 -9.94236 -9.93784 -9.93718 -9.93234 -9.93117 -9.92125 -9.91943 -9.91895 -9.91760 -9.91347 -9.91205 -9.90863 -9.90312 -9.90098 -0.98282 -0.97476 -0.95961 -0.94783 -0.91427 -0.83312 -0.79055 -0.76463 -0.73248 -0.71385 -0.70873 -0.68268 -0.67208 -0.64670 -0.63680 -0.62625 -0.61668 -0.59397 -0.58367 -0.58169 -0.54790 -0.53829 -0.51795 -0.50126 -0.49077 -0.48285 -0.46820 -0.45432 -0.44656 -0.44036 -0.42961 -0.41959 -0.41527 -0.41470 -0.40589 -0.40487 -0.39993 -0.39566 -0.39429 -0.38212 -0.37766 -0.37498 -0.36701 -0.36231 -0.35878 -0.35379 -0.35176 -0.33796 -0.33630 -0.33290 -0.32594 -0.32076 -0.31584 -0.30624 -0.30410 -0.30316 -0.29826 -0.29507 -0.28931 -0.27826 -0.27151 -0.25842 -0.24421 -0.23574 -0.20437 -0.19050 -0.18847 -0.17716 -0.16550 -0.09691 -0.08129 -0.03218 -0.02269 0.01417 0.03889 0.04885 0.05278 0.06305 0.06981 0.07329 0.08333 0.08866 0.09404 0.09965 0.10144 0.10636 0.10961 0.11306 0.11952 0.12417 0.13060 0.13517 0.13840 0.14639 0.15832 0.16136 0.16430 0.16908 0.17182 0.17357 0.17889 0.17990 0.18405 0.18555 0.18697 0.18740 0.19094 0.19547 0.19804 0.20473 0.20689 0.20994 0.21882 0.22783 0.23094 0.23282 0.23831 0.24106 0.24223 0.25237 0.26225 0.26498 0.26827 0.26971 0.27849 0.28427 0.28595 0.28965 0.29443 0.30314 0.30365 0.31199 0.32086 0.32383 0.32747 0.32992 0.33945 0.34899 0.35222 0.35936 0.36478 0.37223 0.37651 0.38812 0.38881 0.39059 0.39504 0.39879 0.40134 0.40848 0.42086 0.42205 0.42821 0.43430 0.44533 0.45056 0.45254 0.45939 0.46444 0.46592 0.47292 0.48000 0.49341 0.49498 0.50795 0.51236 0.52415 0.53628 0.55034 0.55512 0.56267 0.57301 0.57734 0.59305 0.59598 0.60194 0.62648 0.62893 0.63244 0.64674 0.64856 0.67148 0.68795 0.69296 0.70035 0.71508 0.73154 0.74052 0.76560 0.78075 0.79022 0.80026 0.80249 0.81614 0.82793 0.84154 0.85264 0.85571 0.86978 0.87985 0.88888 0.89224 0.89750 0.90964 0.91906 0.92676 0.93551 0.95399 0.96919 0.98560 0.99080 0.99532 1.00975 1.01293 1.02231 1.02889 1.04080 1.04203 1.05298 1.06859 1.07098 1.07300 1.07765 1.09806 1.10259 1.11106 1.11960 1.12213 1.13268 1.13819 1.14775 1.15601 1.16192 1.17465 1.18243 1.20377 1.21944 1.25062 1.27008 1.27832 1.28690 1.29298 1.30337 1.32456 1.38527 1.41633 1.46709 1.47514 1.52678 1.71625 1.72194 1.76108 1.76384 1.81038 22.26565 22.43574 22.51730 22.52255 22.52658 22.53559 22.55162 22.56613 22.59840 22.60540 22.61941 22.63663 22.65643 22.68802 22.69719 22.70464 22.73933 22.75833 22.76871 22.82615 31.52042 41.53043 41.54169 41.54672 41.57767 41.58611 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 46 47 48 49 O O O O O N C C C C C C 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 H H H H H H -0.347657 -0.277153 -0.444451 -0.269844 -0.293076 -0.351942 -0.310977 -0.471170 -0.649303 0.496397 0.477200 0.187579 0.253929 0.048229 -0.669745 -0.581209 -0.306985 0.223869 -0.048443 -0.638569 0.067486 -0.345284 0.206839 -0.506202 -0.503551 -0.509531 0.215780 0.220427 0.231577 0.234712 0.232730 0.284337 0.263944 0.226118 0.243771 0.206454 0.229871 0.217291 0.238605 0.382724 0.259983 0.218778 0.231128 0.226259 0.255518 0.215317 0.282601 0.225053 0.220587 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 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.347657 -0.277153 -0.061727 -0.269844 -0.293076 -0.067605 -0.095197 -0.019166 -0.181861 0.496397 0.477200 0.187579 0.253929 0.048229 -0.405801 -0.355091 -0.063214 0.223869 -0.048443 0.015046 0.067486 -0.106680 0.206839 0.203687 0.193543 0.218710 0.00000 8.83035446e-01 4.14449547e-01 5.04188277e-01 4.32090588e+02 7.54538544e+00 2.30653724e+02 -3.94629059e+00 -5.36055262e+00 1.78460727e+02 -8.8517 -5.1820 -0.0009 -0.0002 0.0006 2.9830 15.5329 26.9134 35.0368 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0551 26.7235 34.9857 43.9318 53.6171 63.4335 74.5467 88.9217 89.8911 112.1443 119.5594 137.1459 142.5518 154.5039 161.8922 171.8886 174.9571 209.8047 214.7972 224.2004 244.0424 261.3977 272.2711 287.7870 303.3982 322.1477 340.4361 343.8710 361.9071 373.0799 382.8805 389.9452 409.0169 432.7012 445.5444 464.2292 478.0185 485.6454 529.8387 562.0439 574.9898 603.1531 605.9439 620.8917 647.1110 666.3528 678.0296 724.8854 736.3358 741.8725 760.5135 779.6173 801.5496 835.9266 861.7579 869.1148 877.6548 890.8645 908.7883 921.1252 937.0366 963.8208 977.1733 994.8280 1019.3870 1043.5841 1068.9474 1081.3431 1101.0305 1106.4644 1110.5516 1111.6914 1113.2119 1123.6997 1141.9118 1149.6369 1154.2158 1158.5135 1160.8838 1179.3061 1193.8718 1226.7433 1241.1040 1251.9994 1264.6045 1276.9896 1281.9977 1307.0902 1324.9282 1335.1245 1346.4429 1363.5154 1380.7554 1384.1596 1413.7992 1421.9244 1431.2057 1434.8277 1437.3865 1440.5916 1446.9832 1451.2120 1453.3169 1454.5967 1459.1254 1465.3419 1467.3792 1469.7228 1470.8235 1471.5885 1478.4088 1485.3167 1498.6365 1524.2324 1571.8623 1582.5048 1594.7845 1619.3867 2878.5227 2899.1427 2973.6847 2978.9133 2984.3584 2989.2037 2999.6239 3000.4224 3035.9777 3050.1649 3070.3452 3083.4640 3084.7163 3097.4028 3108.6333 3113.3999 3127.4259 3130.7499 3136.8609 3149.8523 3152.1227 3407.9280 3534.8494 2.5791 5.4130 5.2175 3.5964 2.9185 2.2806 2.2863 2.8225 3.3184 1.9962 1.7323 2.3395 2.2114 1.2909 2.7406 1.7840 2.8700 3.3907 3.3952 3.8721 4.1366 3.4579 3.2899 2.8558 4.6896 5.1046 5.3794 2.9742 3.3037 3.8292 4.3771 4.8781 4.0244 5.5418 2.7888 6.1879 4.5301 4.7678 4.9793 4.9793 3.9466 3.9720 2.4985 1.5645 5.4816 6.0294 4.9916 3.8675 4.0533 4.1968 5.4220 4.0840 4.4298 3.4361 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