Gaussian 09 GINC-KIMIK2132 CBGUSER 000088575 EM64L-G09RevD.01 16-Jun-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 298.2334999999998 0 1 AuxInfo=1/0/N:13,14,24,23,21,22,19,20,5,17,18,15,16,7,6,12,11,10,9,8,3,4,2,1/E:(1,2)(5,6)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:47ONNN2CCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s1s3s4;s1;s4s9;s9;s10;s2;s2;s11;s11;s12;s12;s15;s16;s17;s18;s19s20;s21s22;s5;s5;s6;s6;s7;s7;s3;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22095.inp" -scrdir="/scratch/" chk=000088575.chk nprocshared=8 mem=31GB #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 000088575 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 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 9 6 13 14 7 8 31 8 10 6 7 25 26 27 28 29 30 10 11 12 15 16 17 18 32 33 34 35 36 37 19 38 20 39 21 40 22 41 23 42 23 43 24 44 24 45 46 47 1.3598 1.362 1.4578 1.464 1.4642 1.4588 1.3559 1.0164 1.3119 1.3713 1.5302 1.5297 1.0984 1.095 1.0985 1.0971 1.096 1.0958 1.3728 1.4342 1.43 1.3991 1.3989 1.3981 1.398 1.0941 1.0961 1.0969 1.0958 1.096 1.0958 1.3949 1.0824 1.3949 1.0876 1.3949 1.0877 1.3949 1.0878 1.3948 1.0861 1.3949 1.0861 1.3948 1.086 1.3949 1.086 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 13 7 7 8 8 6 6 6 7 7 25 2 2 2 5 5 27 3 3 3 5 5 29 1 1 3 1 1 10 4 4 9 9 9 15 10 10 17 2 2 2 32 32 33 2 2 2 35 35 36 11 11 19 11 11 20 12 12 21 12 12 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 13 14 14 8 31 31 10 7 25 26 25 26 26 5 27 28 27 28 28 5 29 30 29 30 30 3 4 4 10 11 11 9 12 12 15 16 16 17 18 18 32 33 34 33 34 34 35 36 37 36 37 37 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 23 43 43 24 44 44 24 45 45 20 46 46 22 47 47 103.4088 110.622 110.6307 110.2696 123.6656 116.4406 119.8934 102.9756 112.9624 107.5711 111.9907 108.5688 110.004 105.3737 111.978 110.8376 109.9901 108.605 109.1817 106.0574 110.1933 108.1059 111.9199 108.8576 111.1568 106.4473 115.5441 115.66 128.796 107.919 115.8478 136.2332 110.0365 124.047 125.9164 120.3405 120.2554 119.4041 120.2254 120.2307 119.544 112.0635 112.3976 110.2374 109.0372 105.0623 107.6973 110.5886 112.1986 110.5176 108.425 106.4909 108.4194 120.3016 122.5276 117.1375 120.2993 121.3209 118.3783 120.2302 120.7309 119.0389 120.2286 120.765 119.0063 119.9952 120.0334 119.9696 119.9951 120.0201 119.9847 119.9941 120.007 119.9989 119.9946 120.0084 119.997 120.0047 120.0 119.9952 120.0085 120.0026 119.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 8 8 8 31 31 31 7 7 31 31 10 10 8 8 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 1 1 11 11 1 1 10 10 4 4 9 9 9 9 16 16 9 9 15 15 10 10 18 18 10 10 17 17 11 11 38 38 11 11 39 39 12 12 40 40 12 12 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 45 1 1 1 1 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 9 9 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 4 10 11 5 27 28 5 27 28 32 33 34 32 33 34 35 36 37 35 36 37 5 29 30 5 29 30 1 4 1 4 1 3 9 12 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 4 12 4 12 15 16 15 16 17 18 17 18 19 38 19 38 20 39 20 39 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 24 44 24 44 24 45 24 45 20 46 20 46 19 46 19 46 22 47 22 47 21 47 21 47 -179.9942 0.0017 -0.0061 179.994 -60.8804 60.568 177.5294 176.6266 -61.925 55.0364 69.4085 -53.8018 -173.9581 -167.8879 68.9018 -51.2545 -177.0978 61.7077 -59.4296 60.2037 -60.9907 177.8719 118.2521 -122.8937 -5.9787 -61.9768 56.8774 173.7923 179.9914 -0.0038 0.2279 -179.7673 0.0033 179.9986 -0.0071 179.9967 -59.2346 178.0404 62.8192 -179.0326 58.2424 -56.9789 65.6401 -57.0849 -172.3062 -59.3076 -177.7015 65.3623 59.9152 -58.4786 -175.4149 174.7451 56.3512 -60.585 0.0086 -179.9954 -179.9915 0.0046 -150.0052 30.0426 29.9949 -149.9574 -90.0114 89.9852 89.9931 -90.0103 -179.9457 2.2157 0.007 -177.8317 179.9544 0.4181 0.0017 -179.5345 179.994 0.0298 -0.0026 -179.9668 -179.9865 -0.1318 0.0101 179.8648 -0.0087 -179.5263 177.9436 -1.574 -0.0087 -179.9078 179.541 -0.3581 -0.002 -179.9962 179.9628 -0.0313 -0.0129 179.9753 -179.8702 0.118 0.0017 -179.9125 179.5196 -0.3946 0.007 179.9212 179.9061 -0.1797 -0.0008 -179.9919 179.9933 0.0022 0.0082 179.9993 -179.98 0.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15531 LenP2D= 47960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.97D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00323 0.00414 0.00518 0.00653 0.00717 0.00835 0.00923 0.01494 0.01774 0.01962 0.02050 0.02056 0.02114 0.02128 0.02131 0.02138 0.02146 0.02150 0.02153 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02163 0.02198 0.02310 0.02455 0.02557 0.02646 0.03386 0.03978 0.04350 0.04826 0.05465 0.05537 0.05950 0.07049 0.07102 0.07424 0.07746 0.08161 0.09248 0.09634 0.12071 0.12639 0.12841 0.15406 0.15783 0.15864 0.15987 0.15995 0.15999 0.15999 0.16000 0.16000 0.16001 0.16004 0.16012 0.16024 0.16029 0.16046 0.16074 0.16120 0.18078 0.18467 0.21310 0.21760 0.21994 0.22002 0.22009 0.22216 0.22463 0.23459 0.23536 0.23681 0.24691 0.24987 0.25073 0.25497 0.28028 0.29489 0.30340 0.31690 0.32898 0.33899 0.33946 0.34018 0.34071 0.34112 0.34128 0.34168 0.34217 0.34279 0.34284 0.34326 0.34471 0.35088 0.35124 0.35183 0.35262 0.35268 0.35270 0.35273 0.35276 0.35354 0.35972 0.36482 0.36937 0.37192 0.37770 0.39882 0.41529 0.42038 0.42101 0.42192 0.42603 0.43001 0.44901 0.45960 0.46028 0.46145 0.46287 0.46458 0.46482 0.46495 0.47784 0.49378 0.50878 0.53183 0.55750 0.61755 RFO step: Lambda=-1.22097510D-08. 1 2 0.00075240 0.00000030 0.00000017 0.00000001 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 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 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 2.66758 2.73614 2.80232 2.78622 2.79248 2.78963 2.57939 1.92708 2.51588 2.69889 2.92256 2.92292 2.09579 2.09305 2.11425 2.08896 2.09173 2.08592 2.64178 2.76206 2.78816 2.69359 2.69453 2.68835 2.68894 2.08791 2.11819 2.08824 2.08986 2.11579 2.08487 2.66328 2.06809 2.66393 2.06840 2.66553 2.06888 2.66529 2.06873 2.67513 2.07093 2.67340 2.07095 2.67453 2.07105 2.67359 2.07102 2.07021 2.07074 1.82165 1.97401 1.98431 1.96645 2.16241 2.08293 2.03738 1.83700 1.94492 1.92249 1.91291 1.92236 1.89502 1.86416 1.94254 1.95096 1.88820 1.91791 1.89689 1.86468 1.97689 1.88833 1.88865 1.92921 1.88846 1.89018 2.02580 1.98682 2.27056 1.85728 2.00501 2.41868 1.92163 2.06537 2.29480 2.12116 2.09456 2.06680 2.13944 2.07230 2.07033 1.92772 1.97482 1.91455 1.88080 1.87897 1.88397 1.90956 1.98171 1.90439 1.87910 1.88520 1.90151 2.10432 2.08933 2.08925 2.10676 2.07855 2.09788 2.10389 2.09243 2.08659 2.10617 2.06604 2.11096 2.10449 2.08413 2.09446 2.10195 2.08678 2.09445 2.10186 2.08668 2.09458 2.09973 2.08891 2.09454 2.08181 2.10025 2.10109 2.08399 2.09876 2.10039 -3.12426 0.01538 -0.02461 3.05895 -1.44963 0.70232 2.75068 2.56203 -1.56920 0.47916 0.94567 -1.16440 3.01406 -3.05701 1.11611 -0.98862 -3.04296 1.14066 -0.98387 0.96493 -1.13463 3.02402 1.84856 -2.28951 -0.24514 -1.32678 0.81833 2.86269 3.06651 -0.07275 -0.04213 3.10178 0.00030 3.13961 -0.01693 3.07461 -1.19690 2.91557 0.88079 2.94726 0.77654 -1.25824 0.90110 -1.26962 2.97879 -1.35596 2.80488 0.73786 0.78315 -1.33920 2.87697 2.81872 0.69638 -1.37065 0.02623 -3.05655 -3.03574 0.16466 -2.62808 0.47377 0.42931 -2.75202 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0.00006 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00005 -0.00011 0.00001 -0.00002 0.00007 -0.00003 -0.00002 0.00007 -0.00004 0.00002 0.00000 0.00002 -0.00004 0.00005 -0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00008 -0.00008 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00005 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00000 -0.00008 -0.00023 -0.00032 -0.00028 -0.00024 -0.00033 -0.00029 -0.00007 -0.00005 -0.00010 -0.00012 -0.00009 -0.00014 -0.00064 -0.00060 -0.00060 -0.00060 -0.00056 -0.00056 -0.00048 -0.00050 -0.00055 -0.00087 -0.00089 -0.00094 0.00049 0.00038 0.00087 0.00077 -0.00010 0.00000 0.00009 0.00013 0.00015 0.00023 0.00024 0.00011 0.00018 0.00019 0.00006 0.00013 0.00014 -0.00043 -0.00039 -0.00034 -0.00036 -0.00032 -0.00027 -0.00028 -0.00024 -0.00019 -0.00006 -0.00010 0.00005 0.00001 -0.00057 -0.00052 -0.00069 -0.00064 0.00062 0.00069 0.00067 0.00073 -0.00001 -0.00004 -0.00006 -0.00009 0.00002 0.00001 0.00008 0.00006 0.00002 -0.00004 -0.00005 -0.00010 0.00000 0.00001 0.00006 0.00007 0.00001 0.00000 0.00004 0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00006 0.00004 -0.00003 -0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00003 0.00004 0.00005 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 2.66755 2.73615 2.80237 2.78624 2.79253 2.78962 2.57939 1.92708 2.51591 2.69884 2.92256 2.92293 2.09580 2.09304 2.11424 2.08895 2.09173 2.08593 2.64178 2.76208 2.78820 2.69358 2.69450 2.68833 2.68894 2.08792 2.11817 2.08824 2.08986 2.11577 2.08488 2.66329 2.06809 2.66395 2.06840 2.66555 2.06888 2.66529 2.06873 2.67513 2.07093 2.67340 2.07095 2.67453 2.07105 2.67360 2.07102 2.07022 2.07074 1.82165 1.97398 1.98426 1.96650 2.16241 2.08292 2.03739 1.83700 1.94492 1.92254 1.91280 1.92237 1.89500 1.86424 1.94251 1.95094 1.88827 1.91787 1.89692 1.86468 1.97692 1.88829 1.88870 1.92920 1.88848 1.89013 2.02581 1.98682 2.27055 1.85728 2.00502 2.41866 1.92163 2.06546 2.29472 2.12113 2.09456 2.06683 2.13942 2.07233 2.07032 1.92767 1.97485 1.91455 1.88079 1.87897 1.88399 1.90955 1.98169 1.90438 1.87909 1.88525 1.90153 2.10431 2.08934 2.08926 2.10675 2.07857 2.09786 2.10389 2.09244 2.08658 2.10618 2.06607 2.11092 2.10448 2.08414 2.09446 2.10195 2.08678 2.09445 2.10186 2.08667 2.09460 2.09973 2.08891 2.09455 2.08182 2.10024 2.10109 2.08399 2.09876 2.10038 -3.12429 0.01545 -0.02461 3.05887 -1.44986 0.70200 2.75040 2.56180 -1.56953 0.47887 0.94560 -1.16445 3.01396 -3.05712 1.11602 -0.98876 -3.04360 1.14006 -0.98447 0.96433 -1.13519 3.02346 1.84809 -2.29001 -0.24569 -1.32765 0.81744 2.86175 3.06700 -0.07237 -0.04126 3.10255 0.00020 3.13961 -0.01684 3.07474 -1.19674 2.91580 0.88103 2.94736 0.77672 -1.25805 0.90116 -1.26948 2.97893 -1.35639 2.80449 0.73752 0.78279 -1.33952 2.87669 2.81844 0.69614 -1.37084 0.02618 -3.05665 -3.03569 0.16467 -2.62866 0.47325 0.42862 -2.75266 -2.63349 0.45661 0.44539 -2.74770 3.12533 0.00896 0.02281 -3.09356 -3.12038 0.02039 -0.01725 3.12352 3.11618 -0.00001 0.02602 -3.09017 -3.12190 0.01329 -0.02974 3.10545 -0.01132 -3.13700 3.10505 -0.02063 0.00010 -3.13895 -3.14066 0.00347 -0.00489 -3.13504 3.11138 -0.01877 0.01230 -3.13300 -3.12273 0.01516 -0.00620 -3.13831 3.11939 -0.01272 0.01178 -3.13930 -3.13236 -0.00026 -0.01301 3.13941 3.11709 -0.01367 0.00932 3.14007 -3.12855 0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.003430 0.000752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.571943e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 9 6 13 14 7 8 31 8 10 6 7 25 26 27 28 29 30 10 11 12 15 16 17 18 32 33 34 35 36 37 19 38 20 39 21 40 22 41 23 42 23 43 24 44 24 45 46 47 1.4116 1.4479 1.4829 1.4744 1.4777 1.4762 1.365 1.0198 1.3313 1.4282 1.5466 1.5467 1.109 1.1076 1.1188 1.1054 1.1069 1.1038 1.398 1.4616 1.4754 1.4254 1.4259 1.4226 1.4229 1.1049 1.1209 1.105 1.1059 1.1196 1.1033 1.4093 1.0944 1.4097 1.0945 1.4105 1.0948 1.4104 1.0947 1.4156 1.0959 1.4147 1.0959 1.4153 1.096 1.4148 1.0959 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 13 7 7 8 8 6 6 6 7 7 25 2 2 2 5 5 27 3 3 3 5 5 29 1 1 3 1 1 10 4 4 9 9 9 15 10 10 17 2 2 2 32 32 33 2 2 2 35 35 36 11 11 19 11 11 20 12 12 21 12 12 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 13 14 14 8 31 31 10 7 25 26 25 26 26 5 27 28 27 28 28 5 29 30 29 30 30 3 4 4 10 11 11 9 12 12 15 16 16 17 18 18 32 33 34 33 34 34 35 36 37 36 37 37 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 23 43 43 24 44 44 24 45 45 20 46 46 22 47 47 104.3731 113.1024 113.6926 112.6691 123.8968 119.3433 116.7334 105.2524 111.4357 110.1506 109.6017 110.143 108.5765 106.8088 111.2995 111.7817 108.1859 109.888 108.6838 106.8383 113.2676 108.1935 108.2118 110.5357 108.2008 108.2993 116.0699 113.8366 130.0934 106.4143 114.8784 138.5803 110.1011 118.3372 131.4825 121.5336 120.0093 118.4192 122.581 118.7339 118.621 110.4499 113.149 109.6954 107.7616 107.6568 107.9435 109.41 113.5434 109.1136 107.6646 108.014 108.9487 120.5689 119.71 119.7054 120.7086 119.0919 120.1995 120.5438 119.8873 119.5529 120.6746 118.3753 120.949 120.5782 119.4116 120.0039 120.4331 119.5638 120.0029 120.4278 119.5581 120.0108 120.3057 119.6859 120.0081 119.2787 120.3353 120.3838 119.4038 120.2501 120.3432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 8 8 8 31 31 31 7 7 31 31 10 10 8 8 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 1 1 11 11 1 1 10 10 4 4 9 9 9 9 16 16 9 9 15 15 10 10 18 18 10 10 17 17 11 11 38 38 11 11 39 39 12 12 40 40 12 12 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 1 1 1 1 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 9 9 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 3 4 10 11 5 27 28 5 27 28 32 33 34 32 33 34 35 36 37 35 36 37 5 29 30 5 29 30 1 4 1 4 1 3 9 12 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 4 12 4 12 15 16 15 16 17 18 17 18 19 38 19 38 20 39 20 39 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 24 44 24 44 24 45 24 45 20 46 20 46 19 46 19 46 22 47 22 47 21 47 21 -179.0071 0.8814 -1.4099 175.265 -83.0578 40.2399 157.6024 146.7938 -89.9085 27.454 54.1831 -66.715 172.693 -175.1536 63.9483 -56.6437 -174.349 65.355 -56.3718 55.2866 -65.0094 173.2638 105.9149 -131.1791 -14.0457 -76.0191 46.8869 164.0203 175.6983 -4.1684 -2.4141 177.7192 0.017 179.8861 -0.9701 176.1623 -68.5771 167.05 50.4656 168.8654 44.4925 -72.0919 51.6292 -72.7437 170.6718 -77.6908 160.7079 42.2761 44.8711 -76.7302 164.838 161.5008 39.8994 -78.5323 1.5031 -175.1273 -173.9351 9.4346 -150.5781 27.1448 24.5978 -157.6793 -150.9237 26.1223 25.4809 -157.4732 179.0685 0.5156 1.3105 -177.2424 -178.7862 1.1678 -0.9929 178.961 178.5429 0.0015 1.4937 -177.0476 -178.8719 0.7609 -1.7075 177.9253 -0.6489 -179.7369 177.9041 -1.1839 0.0077 -179.8478 -179.9457 0.1987 -0.2804 -179.6235 178.2658 -1.0773 0.7064 -179.5055 -178.9169 0.8712 -0.3573 -179.8128 178.7253 -0.7302 0.6763 -179.8685 -179.4688 -0.0136 -0.7472 179.8732 178.5929 -0.7867 0.535 179.9141 -179.2524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2334999999998 AuxInfo=1/0/N:13,14,24,23,21,22,19,20,5,17,18,15,16,7,6,12,11,10,9,8,3,4,2,1/E:(1,2)(5,6)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:47ONNN2CCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s1s3s4;s1;s4s9;s9;s10;s2;s2;s11;s11;s12;s12;s15;s16;s17;s18;s19s20;s21s22;s5;s5;s6;s6;s7;s7;s3;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.830229 0.000000 2.297355 3.540670 0.000000 2.261650 3.612170 2.405948 0.000000 4.571255 2.477231 2.451317 4.055546 0.000000 4.521878 1.457837 2.967982 3.956693 1.530231 0.000000 3.677882 3.001064 1.458830 2.992731 1.529739 2.551111 0.000000 1.359821 3.759260 1.355942 1.311863 3.516866 3.594208 2.481905 0.000000 1.362044 5.296218 3.406345 2.248268 5.561509 5.317726 4.616340 2.136186 0.000000 2.211369 4.660176 3.438640 1.371265 5.303212 5.027036 4.294052 2.099808 1.372752 0.000000 2.369688 6.577172 4.643924 3.672130 6.835482 6.525603 5.953660 3.483174 1.434200 2.604795 0.000000 3.597607 5.399966 4.787446 2.474042 6.442769 6.051392 5.458148 3.485785 2.496456 1.429976 3.251547 0.000000 6.100809 1.463969 4.525837 4.643743 2.912297 2.402467 3.562632 4.904171 6.568701 5.791927 7.906503 6.400285 0.000000 5.297388 1.464163 4.550441 4.214043 3.775930 2.402753 4.327240 4.476929 5.532629 4.926683 6.645469 5.456418 2.402530 0.000000 3.605985 7.605184 5.799354 4.459752 8.018361 7.721328 7.024143 4.558988 2.457959 3.191364 1.399087 3.276229 8.869702 7.622906 0.000000 2.804815 7.041372 5.024261 4.616910 7.115630 6.749743 6.434604 4.107189 2.456787 3.761375 1.398942 4.541332 8.446637 7.034446 2.415856 0.000000 4.457215 5.429316 5.598403 3.342099 6.928531 6.245434 6.192049 4.349960 3.366451 2.452011 3.923939 1.398097 6.429139 5.121726 3.927198 5.030859 0.000000 4.457361 6.487611 5.598346 3.341927 7.356075 7.164189 6.191807 4.349949 3.366586 2.452009 3.924135 1.398020 7.335924 6.681925 3.536592 5.313668 2.415925 0.000000 4.751344 8.862216 7.016895 5.831284 9.250147 8.912869 8.306696 5.836197 3.735998 4.568044 2.423320 4.568557 10.169249 8.786010 1.394885 2.789748 5.028851 4.730920 0.000000 4.175969 8.383421 6.391166 5.952370 8.479566 8.085761 7.814501 5.490506 3.735227 4.983035 2.423208 5.546417 9.802483 8.280695 2.789650 1.394933 5.931062 6.173347 2.415976 0.000000 5.798770 6.529898 6.933153 4.605393 8.183144 7.481819 7.437633 5.690105 4.634465 3.729732 4.999645 2.421570 7.380447 6.123691 4.675803 6.126246 1.394856 2.789747 5.585617 6.846087 0.000000 5.798908 7.433072 6.933086 4.605231 8.548126 8.264222 7.437382 5.690085 4.634604 3.729728 4.999879 2.421505 8.182412 7.477652 4.352996 6.360630 2.789686 1.394882 5.319084 7.057142 2.415993 0.000000 4.979188 9.206471 7.269320 6.463238 9.453488 9.072950 8.652389 6.224216 4.232273 5.309333 2.798074 5.557453 10.588706 9.078738 2.415841 2.416014 5.930072 5.931434 1.394755 1.394908 6.610679 6.612027 0.000000 6.364314 7.451485 7.511968 5.121300 8.915991 8.403677 7.987694 6.253261 5.152699 4.226005 5.458569 2.796029 8.202351 7.234627 4.860557 6.715912 2.415822 2.415915 5.718377 7.360730 1.394777 1.394852 6.926505 0.000000 4.741783 3.398669 2.684902 4.722961 1.098443 2.136131 2.148688 3.917618 5.896653 5.878022 7.052056 7.129084 3.896127 4.535214 8.314617 7.140642 7.660812 8.056053 9.465397 8.452748 8.970173 9.309966 9.526312 9.718826 0.000000 5.581724 2.811725 3.396653 4.810773 1.095043 2.189899 2.164555 4.440927 6.518293 6.124703 7.837074 7.164048 2.660432 4.171647 8.971024 8.180935 7.625077 8.001424 10.237316 9.552534 8.804359 9.132180 10.497001 9.494329 1.744555 0.000000 5.467993 2.114541 3.946217 5.037626 2.149621 1.098490 3.483792 4.640975 6.288615 6.057827 7.422059 7.051406 2.671771 2.682957 8.653419 7.517719 7.131517 8.205416 9.792872 8.805395 8.334628 9.270165 9.860320 9.327529 2.434570 2.492689 0.000000 3.767654 2.102956 2.650052 3.660272 2.156019 1.097093 2.812798 3.103944 4.593126 4.529917 5.682344 5.644480 3.358330 2.614988 6.940873 5.774862 5.838240 6.835175 8.060277 7.081060 7.144888 7.980221 8.120958 8.114620 2.434400 3.079507 1.754132 0.000000 4.267351 4.003957 2.079247 3.753231 2.150632 3.483775 1.096029 3.184957 5.269541 5.016140 6.557391 6.179752 4.334594 5.380145 7.583015 7.030490 7.048226 6.741487 8.844932 8.376027 8.263690 8.003612 9.195613 8.687745 2.453676 2.460303 4.285500 3.784865 0.000000 3.967853 2.745465 2.126609 2.613597 2.179648 2.861928 1.095790 2.624330 4.623265 3.983959 6.038353 4.940699 3.134168 4.078658 6.965788 6.722303 5.641986 5.596081 8.313315 8.110392 6.787047 6.748865 8.816913 7.274621 3.070128 2.521801 3.849969 3.260843 1.755601 0.000000 2.473159 4.229739 1.016415 3.290910 2.759113 3.353146 2.117015 2.060445 3.780949 4.130830 4.812530 5.538704 5.228709 5.173761 6.054002 4.932786 6.351955 6.350621 7.154503 6.234376 7.715582 7.714479 7.231474 8.313315 2.568230 3.738837 4.164143 2.889762 2.439059 3.014268 0.000000 6.133124 2.131590 4.315020 4.618320 2.656342 2.760649 3.101978 4.841603 6.683293 5.888791 8.079218 6.555003 1.094127 3.363482 9.021577 8.681916 6.791179 7.341518 10.360595 10.066255 7.752996 8.239259 10.831004 8.425562 3.677187 2.148025 3.165850 3.757856 3.662897 2.602915 5.033159 0.000000 6.853660 2.137149 5.206401 5.605643 3.228758 2.644190 4.234721 5.723743 7.410644 6.735965 8.704614 7.389995 1.096075 2.760068 9.736382 9.121240 7.348350 8.380991 10.999250 10.458698 8.301323 9.227872 11.325884 9.191738 4.022453 2.821276 2.442532 3.654482 4.937524 4.008977 5.769675 1.783491 0.000000 6.619974 2.111239 5.265316 4.906919 3.937549 3.356858 4.361255 5.423437 6.886870 5.945608 8.213626 6.312968 1.096897 2.588782 9.050944 8.868982 6.198271 7.186259 10.359200 10.200674 6.979488 7.869928 10.880191 7.776287 4.957669 3.688286 3.646877 4.192031 5.133206 3.718175 6.062757 1.738982 1.770740 0.000000 5.803803 2.114925 5.212065 4.400486 4.584993 3.360611 4.938097 4.951720 5.815287 5.004839 6.922744 5.250606 2.663100 1.095782 7.740236 7.466693 4.745167 6.404912 8.918315 8.682064 5.556742 7.027315 9.341770 6.656540 5.452395 4.872898 3.697103 3.618329 5.970973 4.464309 5.950285 3.610783 3.152891 2.374433 0.000000 6.149186 2.134875 5.294950 5.251871 4.142872 2.701870 4.998316 5.383670 6.474277 5.968041 7.524705 6.520843 2.693405 1.096034 8.553745 7.776580 6.119586 7.765956 9.662814 8.982197 7.077123 8.540849 9.855230 8.236052 4.768157 4.417625 2.516001 2.998105 6.002708 4.872004 5.795098 3.744289 2.597794 2.940628 1.777981 0.000000 4.640738 2.114083 4.324724 3.893333 4.067040 2.658767 4.462844 4.059602 4.804899 4.374738 5.789238 4.955377 3.362184 1.095832 6.795710 6.086181 4.578362 6.277255 7.888502 7.286250 5.669953 7.112727 8.104408 6.852863 4.686446 4.697818 3.048591 2.394526 5.554211 4.336186 4.868578 4.211771 3.759426 3.605187 1.755935 1.777960 0.000000 3.975544 7.624144 5.963930 4.303761 8.147533 7.904324 7.047016 4.668875 2.725359 3.007140 2.181218 2.733420 8.784292 7.694679 1.082428 3.414534 3.514889 2.639062 2.120078 3.870720 4.089811 3.367091 3.376315 4.027059 8.559125 9.024422 8.891878 7.239573 7.578310 6.834618 6.363811 8.880457 9.721517 8.866061 7.686254 8.690805 6.968355 0.000000 2.551569 6.543995 4.513164 4.567639 6.446441 6.069730 5.933374 3.823724 2.704755 3.995933 2.172977 4.998158 7.966091 6.569543 3.412146 1.087624 5.453947 5.917215 3.877040 2.137979 6.666535 7.050658 3.390461 7.377272 6.359715 7.534274 6.755885 5.044832 6.541634 6.361044 4.278399 8.220366 8.548444 8.492958 7.140527 7.219215 5.624949 4.335624 0.000000 4.344609 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5.725781 2.901052 2.691537 3.872240 5.843795 7.866586 7.070538 9.301467 7.613726 1.104877 3.413042 10.296048 9.888929 8.786263 7.190381 11.652836 11.296754 9.494381 8.045514 12.118464 9.170817 3.705967 2.235754 2.811827 3.750394 4.261928 3.692634 5.810051 0.000000 7.573386 2.174779 5.923019 5.992008 3.816550 2.836527 4.907456 6.316686 8.042633 7.153791 9.438324 7.468512 1.120895 2.803612 10.385168 10.051143 8.445631 7.057278 11.725443 11.433519 9.003377 7.721785 12.213572 8.683336 4.494376 3.565803 2.554105 3.677572 5.580218 4.645057 6.618528 1.797987 0.000000 7.580205 2.119718 5.885377 5.700726 4.094638 3.414183 4.700723 6.209438 7.959020 6.913094 9.408332 7.113158 1.105049 2.687081 10.212313 10.206394 8.237335 6.419760 11.605723 11.601837 8.708624 7.020251 12.251740 8.168059 5.055864 3.711425 3.695265 4.204199 5.231617 4.113283 6.716962 1.783970 1.800206 0.000000 6.414040 2.119638 5.412607 4.266212 4.536025 3.421996 4.717855 5.182642 6.389510 5.161178 7.768643 5.015561 2.673497 1.105908 8.383780 8.737143 6.012316 4.255145 9.764102 10.070250 6.345593 4.721088 10.540542 5.784026 5.495126 4.736097 3.975823 3.556865 5.556672 3.895852 6.377219 3.669834 3.112270 2.426562 0.000000 6.239817 2.181504 5.378459 4.454563 4.325937 2.844235 4.909412 5.165304 6.275627 5.240725 7.579205 5.229422 2.817907 1.119627 8.348755 8.349516 5.994665 4.900489 9.660534 9.664095 6.435478 5.436902 10.264618 6.194293 5.023933 4.719739 2.990756 2.809906 5.902370 4.416851 6.212877 3.838698 2.704708 3.147697 1.796677 0.000000 4.768286 2.113885 4.118348 2.743962 3.851685 2.700242 3.856390 3.657376 4.717315 3.577110 6.083811 3.655527 3.398422 1.103267 6.802148 6.991547 4.665490 3.337674 8.166102 8.326333 5.294664 4.177885 8.853693 5.098531 4.649756 4.454376 3.427271 2.295646 4.872771 3.192724 5.055206 4.224856 3.824008 3.662045 1.787420 1.809140 0.000000 4.081709 8.150501 6.108569 4.404754 8.233365 7.979327 7.190016 4.807363 2.748124 3.062662 2.185322 2.979884 9.600075 7.569370 1.094387 3.443938 2.738093 4.052865 2.170843 3.918423 3.667326 4.727848 3.441358 4.571596 8.541825 9.172201 8.820490 7.036633 7.794509 6.881906 6.466220 10.105596 10.178748 9.852553 7.923339 8.072445 6.469807 0.000000 2.515963 7.740528 4.573677 4.620327 6.704691 6.808359 6.037444 3.874586 2.706894 4.045884 2.179184 5.184331 9.134676 7.724687 3.440175 1.094548 5.347534 6.480269 3.915712 2.176590 6.712058 7.644298 3.443281 7.751650 6.423771 7.767154 7.347880 5.869360 6.576136 6.426427 4.261974 9.342855 9.546855 9.827046 8.557176 8.052023 6.800231 4.348122 0.000000 4.328272 7.180637 6.114162 4.108336 7.703044 7.018034 7.068842 4.777485 2.963914 2.778260 2.937651 2.185085 8.592619 6.313665 2.731939 4.015802 1.094803 3.442437 3.684388 4.717377 2.170614 3.918744 4.585400 3.440098 8.012142 8.687795 7.659932 5.984483 7.944035 6.727461 6.605590 9.280708 8.936333 8.895863 6.755075 6.513980 5.252563 2.491819 4.627640 0.000000 4.612630 4.528851 4.757821 2.535676 5.683081 5.142945 4.838111 3.818887 4.022479 2.673050 5.191540 2.168810 5.742279 3.802584 5.382766 6.481387 3.432202 1.094726 6.751847 7.655029 3.915891 2.185352 7.781181 3.447947 6.514501 6.274245 6.114212 4.633723 5.557908 3.931810 5.697680 6.389432 6.456532 5.646690 3.696926 4.618512 2.952565 4.676245 6.698439 4.338732 0.000000 5.830297 10.494409 8.093691 6.728516 10.357120 10.165622 9.336337 6.881444 4.685815 5.392513 3.450024 5.362295 11.960944 9.927012 2.168909 3.916975 4.730433 6.468021 1.095888 3.437529 5.365517 6.942311 2.180936 6.457342 10.501579 11.346900 10.924494 9.167584 9.874723 9.175081 8.226513 12.439620 12.485932 12.278099 10.342147 10.333943 8.823979 2.489911 5.011473 4.112211 7.154980 0.000000 4.870371 10.192504 7.013405 6.880756 9.198311 9.288588 8.486470 6.272557 4.670221 6.015790 3.453032 6.849382 11.604068 10.061371 3.920406 2.170875 6.608263 8.220591 3.437749 1.095901 7.786193 9.192022 2.180115 9.007224 8.874419 10.253138 9.789835 8.320314 8.946888 8.844905 6.638942 11.839939 11.991957 12.270361 10.849883 10.336079 9.084094 5.014222 2.500986 5.683583 8.622537 4.347121 0.000000 6.663902 8.333100 8.171550 5.872448 9.439414 8.527885 8.874102 6.850814 5.297314 4.710321 5.313798 3.449205 9.591886 7.149892 4.698117 6.423978 2.171617 3.917260 5.352862 6.917375 1.095951 3.438586 6.448417 2.180779 9.916048 10.313876 9.129589 7.598472 9.775707 8.306673 8.811088 10.448842 9.862489 9.665376 7.283122 7.230986 6.226645 4.079417 7.104130 2.491231 5.011575 5.301298 7.885945 0.000000 6.872213 6.208946 7.232995 4.920588 7.896025 7.082200 7.242319 6.240022 5.973014 4.666095 6.840896 3.451388 7.162216 5.081769 6.615936 8.213442 3.920293 2.172865 7.802149 9.193861 3.438707 1.095936 9.021220 2.180289 8.770029 8.399047 7.894179 6.605138 7.976910 6.277330 8.173479 8.003963 7.697815 6.801955 4.597013 5.594149 4.473396 5.694917 8.618256 5.014585 2.516231 7.909142 10.228401 4.347462 0.000000 6.144606 11.372648 8.472879 7.716862 10.776522 10.727895 9.886595 7.467959 5.411305 6.536425 3.949959 6.928422 12.839660 10.997976 3.445956 3.444640 6.374895 8.227582 2.184175 2.183872 7.248931 8.918608 1.095509 8.487188 10.659112 11.821863 11.350150 9.710430 10.372642 10.002015 8.314824 13.203995 13.287390 13.344104 11.614498 11.316650 9.929014 4.344725 4.349400 5.485949 8.818110 2.516953 2.516804 7.141752 9.948008 0.000000 7.675681 7.952797 8.635493 6.194377 9.539559 8.575274 8.963186 7.433776 6.457712 5.420636 6.891421 3.946080 9.004508 6.659773 6.350451 8.194664 3.445202 3.444259 7.237660 8.898502 2.183210 2.183758 8.478698 1.095787 10.253012 10.214092 9.250192 7.872247 9.807952 8.147075 9.465010 9.926320 9.345136 8.791697 6.403984 6.854111 5.933557 5.460668 8.784614 4.343495 4.356789 7.138202 9.928746 2.515521 2.516477 9.249300 0.000000 0.3157494 0.1451193 0.1049213 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= 275 275 275 275 275 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15338 LenP2D= 47115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.63D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1013.58078728153 -1013.68340451809 -0.102617236565 -1013.92861718069 -0.245212662595 -1013.92611338607 0.002503794620 -1013.98337758018 -0.057264194109 -1013.98912427138 -0.005746691204 -1013.98960571759 -0.000481446212 -1013.98967078214 -0.000065064548 -1013.98967619619 -0.000005414045 -1013.98967536937 0.000000826819 -1013.98967551213 -0.000000142760 -1013.98967585502 -0.000000342896 -1013.98967613087 -0.000000275845 -1013.98967614273 -0.000000011857 -1013.98967614335 -0.000000000624 -1013.98967614341 -0.000000000063 -1013.98967614345 -0.000000000036 -1013.98967614 17 1.010669699626e+03 -6.330100006960e+03 2.320501838011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290205. IVT= 268036 IEndB= 268036 NGot= 4160749568 MDV= 3318279172 LenX= 3318279172 LenY= 3318196935 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.32805060e-01 -5.17495473e-01 1.94271423e-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 8 7 7 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 0.014813474 -0.039983925 -0.000780501 -0.001896989 0.006501848 0.000299507 0.009598355 0.000016869 -0.006076953 0.024898352 0.017490651 -0.009230193 0.000015594 -0.006077910 0.002412420 -0.001556848 -0.003363786 -0.008934111 0.004336383 -0.001552215 -0.003534512 0.045669556 -0.013811076 -0.012032225 -0.040704532 0.013084572 0.010358126 -0.018780221 -0.009506456 0.002108156 0.004066698 0.009314435 -0.001254348 -0.004554295 0.015699687 0.002453570 -0.005272726 0.012766065 -0.005992981 -0.010633563 0.004448410 -0.003000077 -0.014916401 0.007484667 -0.004106403 0.002592606 -0.015016363 0.007012332 0.003172361 0.000819017 0.009863718 -0.002556368 0.001985273 -0.010251293 -0.005194982 0.004786209 -0.001184085 0.001616116 -0.007569099 0.003165293 -0.000213803 0.004652937 0.009400265 -0.004976323 0.004502001 -0.008366179 -0.014459930 -0.006056908 0.004668503 -0.006370224 0.011689835 0.001996868 0.001548057 -0.007994982 -0.000051612 0.005343044 0.003988954 -0.001623142 0.012798522 -0.005633072 0.009247070 -0.006756877 -0.000410690 0.000679500 0.003803694 -0.002088209 -0.008766317 -0.007517393 0.002470460 0.005186846 -0.005143949 -0.002060320 0.001096481 0.001313435 -0.003551882 -0.005712139 0.013603167 -0.004532180 0.006580300 -0.002418312 0.004675687 0.002998619 0.000316241 0.005913241 -0.000671348 0.009723225 -0.003019696 0.011898654 -0.004336255 -0.004616417 0.000542112 0.005575736 0.006514985 -0.002847542 0.006165801 0.000113619 -0.000839849 0.003479856 -0.004505778 0.002301372 0.001954003 -0.004369699 -0.004022419 -0.005187349 0.003553499 -0.001701916 -0.000075510 -0.005852308 0.003165761 -0.000103038 0.002899540 0.006086347 -0.003246396 0.002879341 -0.005253314 -0.006160797 -0.002709982 0.001807843 -0.003371197 0.006031152 0.000903794 0.045669556 0.009265790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.02689217151 -1014.02690003749 -0.000007865979 -1014.02689983722 0.000000200269 -1014.02690009862 -0.000000261401 -1014.02690011633 -0.000000017710 -1014.02690011933 -0.000000003002 -1014.02690011960 -0.000000000269 -1014.02690011961 -0.000000000016 -1014.02690012 8 1.008869445810e+03 -6.243020962033e+03 2.277978636285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290205. IVT= 268036 IEndB= 268036 NGot= 4160749568 MDV= 3318279172 LenX= 3318279172 LenY= 3318196935 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823798 -14.032845 -13.987434 -13.979223 -10.017000 -9.956659 -9.937418 -9.932269 -9.924086 -9.915856 -9.911387 -9.905018 -9.904972 -9.904039 -9.903984 -9.903906 -9.903244 -9.902210 -9.901903 -9.900904 -9.900764 -9.896579 -9.895896 -9.892739 -1.025888 -0.871447 -0.837104 -0.824084 -0.778954 -0.770575 -0.720998 -0.698605 -0.684355 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1.008869445810D+03 PT11170.400S 2017-06-16T02:26:18.000+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 O N N 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 -0.243707 -0.040125 -0.335205 -0.053674 -0.456340 -0.359899 -0.377603 0.130362 0.174939 -0.100569 0.332266 0.387506 -0.648348 -0.623384 -0.405681 -0.401661 -0.403241 -0.429323 -0.261704 -0.249752 -0.227915 -0.233167 -0.253452 -0.247486 0.198417 0.227622 0.190172 0.226251 0.212612 0.272159 0.306298 0.233216 0.190123 0.229464 0.230588 0.186859 0.228175 0.263450 0.248857 0.242578 0.258963 0.230297 0.227994 0.229806 0.231501 0.230041 0.231720 0.00000 -9.95666 -9.93742 -9.93227 -9.92409 -9.91586 -9.91139 -9.90502 -9.90497 -9.90404 -9.90398 -9.90391 -9.90324 -9.90221 -9.90190 -9.90090 -9.90076 -9.89658 -9.89590 -9.89274 -1.02589 -0.87145 -0.83710 -0.82408 -0.77895 -0.77057 -0.72100 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22.60817 22.61483 22.62643 22.65743 22.66221 22.68557 22.69445 22.70239 22.76689 22.78279 22.78829 31.50929 31.52831 31.56976 41.52721 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 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0.63004 0.94660 0.79561 0.88070 0.19850 0.02790 0.14695 1.17432 0.81424 0.73240 0.65023 0.77767 0.95258 0.90030 0.06644 0.20458 0.12741 1.17441 0.81419 0.79135 0.19825 0.80458 0.86912 0.84829 0.01882 0.15408 0.16807 1.17436 0.81377 0.75746 0.42839 0.83703 0.81475 0.89448 -0.09705 -0.01162 0.23194 1.17432 0.81383 0.75379 0.46230 0.82896 0.93299 0.83122 -0.00100 -0.04631 0.24143 1.17433 0.81386 0.75287 0.45850 0.89772 0.90959 0.80532 -0.13737 -0.14040 0.15013 1.17435 0.81383 0.75378 0.45908 0.86692 0.89922 0.83893 -0.01932 -0.11296 -0.00155 1.17430 0.81435 0.73468 0.68279 0.80653 0.93438 0.93155 0.09887 0.22079 0.21949 1.17430 0.81432 0.73276 0.70048 0.90558 0.86541 0.90324 0.19003 0.15731 0.19012 1.17437 0.81397 0.75083 0.56493 0.90802 0.92163 0.78398 0.03904 0.20633 0.23625 1.17438 0.81401 0.75046 0.55903 0.94085 0.89572 0.77528 0.12344 0.12569 0.22449 1.17437 0.81397 0.75076 0.56647 0.84944 0.93607 0.82847 0.16213 0.13604 0.18324 1.17439 0.81397 0.75292 0.56550 0.86879 0.91226 0.82787 0.19851 0.03325 0.23464 1.17441 0.81414 0.75464 0.52310 0.93053 0.89889 0.77553 0.10423 0.04072 0.21824 1.17441 0.81413 0.75379 0.53182 0.91383 0.91546 0.77570 -0.03949 0.15984 0.23493 1.17441 0.81413 0.75414 0.52387 0.85802 0.91338 0.83416 0.20058 -0.03195 0.19926 1.17441 0.81412 0.75331 0.53406 0.85110 0.93029 0.82422 0.10882 0.09778 0.15323 1.17441 0.81417 0.75408 0.53603 0.93259 0.89308 0.77664 0.12065 0.03552 0.21477 1.17442 0.81416 0.75468 0.53672 0.84659 0.93321 0.82094 0.10730 0.12703 0.13415 0.51224 0.29633 0.51308 0.28628 0.51296 0.29512 0.51477 0.25885 0.51545 0.26626 0.50421 0.22173 0.49315 0.19494 0.51535 0.26824 0.50855 0.30364 0.51345 0.26139 0.51337 0.27769 0.50991 0.30760 0.51030 0.20913 0.51527 0.22156 0.51480 0.23508 0.51591 0.22386 0.51207 0.22260 0.51612 0.25587 0.51636 0.25875 0.51633 0.25689 0.51641 0.25778 0.51600 0.25553 0.51618 0.25664 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 O N N 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 -0.301854 -0.096774 -0.341913 -0.164481 -0.362416 -0.347035 -0.400164 0.158853 0.156488 0.008467 0.315470 0.327720 -0.617724 -0.633542 -0.399352 -0.383339 -0.400957 -0.382096 -0.234429 -0.234423 -0.240004 -0.241340 -0.251938 -0.249213 0.191423 0.200642 0.191922 0.226378 0.218283 0.274067 0.311907 0.216414 0.187807 0.225160 0.208938 0.182494 0.280572 0.263166 0.250124 0.260237 0.265328 0.228009 0.224886 0.226787 0.225804 0.228469 0.227178 0.00000 6.22852336e-01 -5.74325845e-01 1.31787418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5831 -1.4598 0.3350 2.1793 -122.8322 -126.4912 -144.9657 -6.6830 -4.7736 -0.0824 8.5975 4.9385 -13.5360 -6.6830 -4.7736 -0.0824 -49.4014 24.9566 -48.6317 -10.2992 -16.5841 -6.5125 -4.0980 8.0031 -8.4999 9.2801 -8394.1715 -3804.8067 -619.0490 -409.3698 148.0785 -502.6248 -191.8872 214.6691 -131.9417 -2049.8075 -1643.0831 -819.4723 -30.9340 -55.4916 -206.3140 0 -1014.0269001 8.762E-9 7.171E-6 6.3920419,3.6716295,-10.0636714,-4.9686782,-3.5490482,-0.0612586 C01 [X(C20H23N3O1)] 0.6228523 -0.5743258 0.1317874 @ 0.000011022 0.000019899 0.000004183 0.000016972 0.000003047 -0.000010469 0.000009078 0.000000173 0.000006933 -0.000018397 0.000016860 0.000004891 -0.000002716 -0.000004599 0.000000759 -0.000009365 -0.000004825 0.000008025 0.000000935 -0.000001517 0.000015263 -0.000014452 -0.000035918 0.000003636 0.000011348 -0.000009524 0.000002535 0.000027020 0.000004224 -0.000014472 -0.000015447 -0.000010314 0.000000343 -0.000011325 0.000004510 0.000006046 -0.000000576 0.000006745 0.000003809 -0.000014873 0.000009011 -0.000001221 0.000002773 0.000006005 -0.000000609 0.000009445 0.000008059 -0.000004243 0.000007946 -0.000006622 -0.000002523 -0.000001931 -0.000000584 -0.000000117 -0.000002941 0.000002032 -0.000000563 -0.000006369 -0.000002999 -0.000002190 0.000000272 0.000008014 0.000001664 0.000000825 0.000001849 -0.000000567 0.000004413 -0.000000125 -0.000001456 -0.000002880 -0.000001297 0.000002608 -0.000003710 -0.000003208 -0.000000261 -0.000002196 0.000007793 0.000001037 0.000005120 -0.000003473 -0.000006649 0.000004786 -0.000003251 0.000003601 0.000002727 -0.000001760 -0.000000383 -0.000001954 0.000002503 -0.000006872 -0.000005725 0.000001541 -0.000021627 -0.000000270 -0.000004914 0.000001093 0.000000907 -0.000001975 -0.000001562 0.000000348 -0.000001660 0.000000137 0.000006710 -0.000000299 0.000006097 -0.000002933 -0.000003269 -0.000000510 -0.000002333 -0.000001831 0.000002694 0.000001620 0.000000721 0.000001227 -0.000000443 -0.000001167 -0.000000398 -0.000002436 -0.000000266 0.000000405 -0.000000599 0.000002700 -0.000000977 -0.000000472 0.000000302 -0.000000522 -0.000000214 0.000000222 -0.000001377 -0.000001082 -0.000002143 0.000000685 0.000001481 0.000000304 0.000001585 -0.000001372 0.000000056 -0.000001782 0.000001262 0.000000972 0.000002091 298.2334999999998 AuxInfo=1/0/N:13,14,24,23,21,22,19,20,5,17,18,15,16,7,6,12,11,10,9,8,3,4,2,1/E:(1,2)(5,6)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:47ONNN2CCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s1s3s4;s1;s4s9;s9;s10;s2;s2;s11;s11;s12;s12;s15;s16;s17;s18;s19s20;s21s22;s5;s5;s6;s6;s7;s7;s3;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000088575 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:13,14,24,23,21,22,19,20,5,17,18,15,16,7,6,12,11,10,9,8,3,4,2,1/E:(1,2)(5,6)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:47ONNN2CCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s1s3s4;s1;s4s9;s9;s10;s2;s2;s11;s11;s12;s12;s15;s16;s17;s18;s19s20;s21s22;s5;s5;s6;s6;s7;s7;s3;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14650.inp" -scrdir="/scratch/" chk=000088575-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 000088575 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 16 14 14 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 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 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 2 2 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 (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| 0.000094 0.000027 0.059179 0.018951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.423442e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1942.1459763100 286 668 286 86 86 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 47 47 47 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 0 298.2334999999998 AuxInfo=1/0/N:13,14,24,23,21,22,19,20,5,17,18,15,16,7,6,12,11,10,9,8,3,4,2,1/E:(1,2)(5,6)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:47ONNN2CCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s1s3s4;s1;s4s9;s9;s10;s2;s2;s11;s11;s12;s12;s15;s16;s17;s18;s19s20;s21s22;s5;s5;s6;s6;s7;s7;s3;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.577846 0.000000 2.355698 4.007135 0.000000 2.298733 3.871200 2.444647 0.000000 4.682156 2.501406 2.524984 3.960142 0.000000 4.858804 1.482925 3.215987 3.712046 1.546552 0.000000 3.754478 3.090913 1.476208 3.053765 1.546742 2.555908 0.000000 1.411624 4.257654 1.364954 1.331346 3.507027 3.675602 2.507941 0.000000 1.447901 6.021741 3.539845 2.316551 5.677584 5.541149 4.763399 2.259167 0.000000 2.279189 5.110884 3.543236 1.428189 5.296788 4.935110 4.416298 2.193769 1.397972 0.000000 2.452216 7.457014 4.781502 3.771265 7.015077 6.909333 6.106605 3.614658 1.461620 2.674909 0.000000 3.736725 5.552674 4.875678 2.493396 6.303062 5.681867 5.524957 3.578974 2.619873 1.475432 3.478245 0.000000 6.988951 1.474404 5.223344 5.320854 3.213147 2.467536 4.082286 5.654449 7.490475 6.573474 8.926822 6.946302 0.000000 5.674089 1.477716 4.664883 3.708293 3.759219 2.478670 4.090119 4.474651 5.761177 4.658906 7.143960 4.735992 2.457016 0.000000 3.729941 8.376495 5.968920 4.600668 8.191822 8.010381 7.200776 4.727856 2.519375 3.299356 1.425385 3.576912 9.847470 7.899081 0.000000 2.848421 8.162945 5.140055 4.724583 7.370522 7.385122 6.580545 4.222312 2.500832 3.857583 1.425884 4.797437 9.603159 7.993510 2.449370 0.000000 4.538954 6.676615 6.027334 3.764834 7.469330 6.731138 6.798645 4.692560 3.209398 2.541905 3.545567 1.422613 8.050859 5.715884 3.310288 4.790065 0.000000 4.709873 5.206305 5.306902 2.893321 6.376465 5.702425 5.601756 4.183388 3.819420 2.494030 4.799539 1.422927 6.465205 4.283479 4.817470 6.140131 2.447010 0.000000 4.868046 9.742508 7.179492 5.983725 9.456587 9.307444 8.478476 6.004301 3.807323 4.695034 2.461970 4.906552 11.216101 9.262006 1.409348 2.821181 4.408368 6.133627 0.000000 4.233107 9.561590 6.508562 6.080227 8.757449 8.778343 7.959761 5.616443 3.796608 5.103295 2.464415 5.855960 11.004306 9.344657 2.824528 1.409693 5.605737 7.217833 2.442173 0.000000 5.927534 7.390301 7.276221 4.911737 8.518974 7.649344 7.904262 5.971100 4.606564 3.827423 4.867752 2.460286 8.660264 6.242115 4.389986 6.099163 1.410541 2.821438 5.294335 6.778931 0.000000 6.059790 6.099988 6.693665 4.282935 7.582689 6.766197 6.904866 5.581505 5.050331 3.796849 5.843104 2.462045 7.215531 4.970039 5.611910 7.206522 2.824379 1.410408 6.795175 8.160242 2.443548 0.000000 5.081420 10.284112 7.421933 6.622055 9.717977 9.658203 8.822858 6.387122 4.315810 5.453012 2.854452 5.909787 11.752026 9.921863 2.453589 2.451322 5.453358 7.224214 1.415617 1.414704 6.436942 7.989784 0.000000 6.581073 7.147799 7.571769 5.129496 8.579903 7.676361 7.960266 6.351648 5.376701 4.324903 5.878088 2.850302 8.294658 5.925522 5.438550 7.196214 2.452510 2.450466 6.436244 7.975855 1.415302 1.414804 7.650332 0.000000 4.716774 3.450101 2.689049 4.507205 1.109046 2.191698 2.191767 3.788425 5.861173 5.722893 7.078522 6.852547 4.086062 4.619177 8.358800 7.217506 7.923267 7.116641 9.537470 8.558543 9.056948 8.363658 9.636725 9.263983 0.000000 5.695410 2.691408 3.435959 4.839956 1.107594 2.183554 2.170415 4.474058 6.686488 6.229094 8.044539 7.159981 2.894090 4.134142 9.185438 8.428942 8.378858 7.068145 10.468726 9.813929 9.360610 8.212189 10.761440 9.297235 1.779659 0.000000 5.651464 2.163820 4.100809 4.695784 2.195633 1.118814 3.513455 4.599821 6.345912 5.815039 7.643623 6.517730 2.626991 3.019172 8.789068 7.999504 7.442327 6.590849 10.039076 9.359775 8.321776 7.574363 10.304052 8.392951 2.441426 2.613130 0.000000 4.020860 2.108147 2.845438 2.965457 2.170055 1.105432 2.707569 2.965180 4.590200 4.033156 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2.673050 5.191540 2.168810 5.742278 3.802584 5.382765 6.481387 3.432202 1.094726 6.751847 7.655028 3.915891 2.185353 7.781181 3.447947 6.514500 6.274244 6.114212 4.633723 5.557908 3.931810 5.697680 6.389433 6.456532 5.646690 3.696926 4.618512 2.952565 4.676244 6.698439 4.338731 0.000000 5.830297 10.494410 8.093692 6.728516 10.357121 10.165622 9.336337 6.881444 4.685815 5.392514 3.450024 5.362296 11.960944 9.927012 2.168910 3.916976 4.730433 6.468021 1.095888 3.437529 5.365517 6.942311 2.180936 6.457342 10.501579 11.346900 10.924494 9.167584 9.874724 9.175082 8.226514 12.439620 12.485932 12.278100 10.342147 10.333943 8.823979 2.489911 5.011474 4.112211 7.154980 0.000000 4.870371 10.192504 7.013405 6.880756 9.198311 9.288588 8.486469 6.272557 4.670221 6.015790 3.453031 6.849382 11.604068 10.061371 3.920406 2.170875 6.608263 8.220591 3.437749 1.095901 7.786193 9.192021 2.180114 9.007224 8.874419 10.253138 9.789835 8.320314 8.946889 8.844906 6.638942 11.839940 11.991957 12.270361 10.849884 10.336080 9.084094 5.014223 2.500987 5.683583 8.622536 4.347121 0.000000 6.663901 8.333100 8.171550 5.872448 9.439414 8.527885 8.874103 6.850815 5.297315 4.710322 5.313798 3.449205 9.591886 7.149892 4.698117 6.423978 2.171617 3.917260 5.352862 6.917374 1.095951 3.438586 6.448417 2.180779 9.916048 10.313875 9.129589 7.598472 9.775707 8.306674 8.811088 10.448842 9.862489 9.665377 7.283123 7.230987 6.226645 4.079417 7.104130 2.491231 5.011575 5.301297 7.885945 0.000000 6.872213 6.208946 7.232995 4.920588 7.896026 7.082200 7.242319 6.240022 5.973014 4.666095 6.840897 3.451389 7.162216 5.081769 6.615936 8.213442 3.920294 2.172866 7.802149 9.193861 3.438707 1.095937 9.021221 2.180289 8.770029 8.399047 7.894179 6.605138 7.976911 6.277331 8.173479 8.003964 7.697816 6.801955 4.597013 5.594150 4.473396 5.694917 8.618256 5.014585 2.516231 7.909142 10.228401 4.347462 0.000000 6.144607 11.372648 8.472879 7.716862 10.776523 10.727894 9.886595 7.467959 5.411306 6.536425 3.949959 6.928422 12.839660 10.997976 3.445957 3.444640 6.374895 8.227582 2.184176 2.183872 7.248931 8.918608 1.095509 8.487188 10.659112 11.821863 11.350149 9.710430 10.372642 10.002016 8.314825 13.203995 13.287389 13.344104 11.614498 11.316651 9.929014 4.344726 4.349401 5.485949 8.818110 2.516953 2.516804 7.141752 9.948009 0.000000 7.675680 7.952797 8.635493 6.194376 9.539559 8.575274 8.963186 7.433776 6.457713 5.420636 6.891422 3.946081 9.004508 6.659772 6.350451 8.194663 3.445201 3.444259 7.237660 8.898501 2.183210 2.183758 8.478698 1.095786 10.253011 10.214091 9.250192 7.872246 9.807952 8.147076 9.465010 9.926320 9.345135 8.791697 6.403984 6.854111 5.933558 5.460667 8.784614 4.343494 4.356789 7.138201 9.928746 2.515521 2.516477 9.249300 0.000000 C20H23N3O 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 0 298.2334999999998 AuxInfo=1/0/N:13,14,24,23,21,22,19,20,5,17,18,15,16,7,6,12,11,10,9,8,3,4,2,1/E:(1,2)(5,6)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:47ONNN2CCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s1s3s4;s1;s4s9;s9;s10;s2;s2;s11;s11;s12;s12;s15;s16;s17;s18;s19s20;s21s22;s5;s5;s6;s6;s7;s7;s3;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3157494 0.1451193 0.1049213 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= 18145 NPrTT= 92379 LenC2= 15338 LenP2D= 47115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.63D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1013.65048173154 -1013.72723895179 -0.076757220254 -1013.95288445337 -0.225645501581 -1013.30159308366 0.651291369709 -1013.95114822505 -0.649555141385 -1014.02565983484 -0.074511609790 -1014.02655461151 -0.000894776673 -1014.02676837885 -0.000213767342 -1014.02678526840 -0.000016889550 -1014.02679035412 -0.000005085721 -1014.02691950114 -0.000129147020 -1014.02691979270 -0.000000291555 -1014.02691973145 0.000000061249 -1014.02691993826 -0.000000206808 -1014.02691994588 -0.000000007618 -1014.02691994616 -0.000000000287 -1014.02691994622 -0.000000000060 -1014.02691994626 -0.000000000037 -1014.02691995 18 1.008869327200e+03 -6.243020783216e+03 2.277978559760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036028. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 8.01D+02 1.92D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.73D+02 2.34D+00. 141 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 8.37D-01 6.07D-02. 141 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 3.85D-04 1.26D-03. 90 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 7.46D-08 2.37D-05. 9 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 5.44D-12 2.75D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.69D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 665 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.093 16.256 299.057 -30.418 -12.892 145.614 592.922 43.154 574.008 -86.955 -48.665 260.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5537.300S 2017-06-16T02:49:52.000+02:00 -18.82380 -14.03286 -13.98743 -13.97922 -10.01700 -9.95667 -9.93742 -9.93227 -9.92408 -9.91586 -9.91138 -9.90502 -9.90497 -9.90404 -9.90398 -9.90390 -9.90325 -9.90221 -9.90190 -9.90091 -9.90076 -9.89659 -9.89589 -9.89274 -1.02589 -0.87145 -0.83711 -0.82408 -0.77895 -0.77058 -0.72100 -0.69860 -0.68435 -0.67336 -0.66860 -0.64900 -0.62563 -0.62093 -0.58238 -0.56599 -0.55245 -0.54531 -0.53929 -0.52490 -0.51732 -0.50238 -0.48307 -0.46860 -0.44765 -0.43652 -0.42497 -0.42102 -0.41238 -0.40753 -0.40602 -0.39597 -0.39533 -0.38956 -0.38322 -0.37516 -0.37146 -0.36885 -0.36590 -0.35445 -0.34502 -0.33430 -0.33030 -0.32781 -0.32668 -0.31760 -0.31087 -0.30966 -0.30273 -0.29807 -0.29752 -0.29372 -0.28860 -0.27885 -0.27198 -0.23430 -0.22648 -0.22516 -0.21964 -0.21298 -0.16501 -0.15034 -0.07024 -0.03732 -0.03005 -0.02517 0.00175 0.04014 0.05003 0.07032 0.08795 0.09774 0.09956 0.10284 0.10498 0.10889 0.11018 0.11334 0.11864 0.12293 0.12821 0.13472 0.13794 0.13914 0.14294 0.14525 0.14582 0.15078 0.15737 0.16186 0.16787 0.16992 0.17483 0.18075 0.18506 0.19324 0.19517 0.20057 0.20524 0.21000 0.21279 0.21656 0.21949 0.22348 0.22754 0.23498 0.23603 0.24417 0.25413 0.26110 0.26802 0.27245 0.27655 0.27891 0.28594 0.28702 0.29380 0.29560 0.29724 0.30407 0.31278 0.32124 0.32974 0.33195 0.33664 0.34031 0.34206 0.34512 0.35195 0.35470 0.36142 0.36777 0.37196 0.37558 0.37807 0.38447 0.38652 0.39134 0.39338 0.39715 0.39832 0.40063 0.40677 0.40845 0.41473 0.42092 0.42729 0.43216 0.43684 0.43901 0.44540 0.45086 0.45673 0.46181 0.47556 0.48155 0.49134 0.49314 0.50005 0.51469 0.52417 0.52874 0.54135 0.54650 0.57324 0.57676 0.58224 0.59402 0.61110 0.61559 0.63428 0.63630 0.64622 0.65094 0.66465 0.67357 0.68579 0.69153 0.70588 0.71203 0.72571 0.73366 0.73699 0.75313 0.77836 0.79290 0.82752 0.83322 0.84285 0.85237 0.87021 0.88703 0.90169 0.91121 0.91416 0.92042 0.93234 0.94154 0.94592 0.95566 0.96893 0.97185 0.98956 1.00359 1.00595 1.01954 1.04189 1.04756 1.06158 1.08067 1.09055 1.09373 1.10781 1.11960 1.12825 1.13435 1.14736 1.15564 1.17399 1.18672 1.19553 1.20499 1.23634 1.24712 1.26133 1.28337 1.29290 1.30715 1.32950 1.34384 1.38827 1.39549 1.46976 1.48817 1.50507 1.51725 1.55006 1.76538 22.28560 22.42483 22.43479 22.49279 22.50535 22.54517 22.55319 22.56480 22.58443 22.60817 22.61483 22.62643 22.65743 22.66222 22.68557 22.69445 22.70239 22.76689 22.78279 22.78829 31.50928 31.52831 31.56976 41.52720 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 O N N 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 -0.301854 -0.096818 -0.341986 -0.164468 -0.362395 -0.347005 -0.400238 0.159024 0.156272 0.008401 0.315627 0.327626 -0.617648 -0.633514 -0.399366 -0.383426 -0.400804 -0.382087 -0.234417 -0.234386 -0.240014 -0.241342 -0.251922 -0.249209 0.191416 0.200653 0.191921 0.226362 0.218305 0.274070 0.311931 0.216394 0.187798 0.225147 0.208940 0.182485 0.280574 0.263149 0.250162 0.260191 0.265333 0.228004 0.224864 0.226788 0.225806 0.228474 0.227183 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 O N N N C C C C C C C C C C C C C C C C C C C C -0.301854 -0.096818 -0.030055 -0.164468 0.029673 0.071279 0.092137 0.159024 0.156272 0.008401 0.315627 0.327626 0.011691 0.038485 -0.136217 -0.133264 -0.140612 -0.116754 -0.006414 -0.009522 -0.013225 -0.015536 -0.023447 -0.022027 0.00000 5.01333229e-01 -6.57836217e-01 2.25995612e-01 3.41093430e+02 1.62557963e+01 2.99057371e+02 -3.04178587e+01 -1.28917054e+01 1.45614263e+02 -5.8662 -0.0004 0.0003 0.0006 4.0585 6.3222 15.4061 29.5798 37.1069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1573 29.5420 37.0603 42.4763 49.9788 67.6676 72.7048 81.7299 84.0827 129.3296 136.5759 171.3184 206.4816 220.9908 232.6798 238.9047 247.9538 267.5649 284.5049 301.7690 338.2392 363.6508 390.7320 401.6716 406.6767 408.8749 422.8851 443.9444 459.4777 492.8188 507.2754 525.3117 588.0008 614.8446 615.5762 662.4544 665.8632 672.3024 689.7346 697.1556 704.3975 740.4190 745.0369 768.5390 776.6342 837.4071 848.0592 860.8946 867.7797 904.6448 920.6457 933.7940 934.7660 961.7303 977.1481 985.6620 986.3291 988.5188 991.3555 994.0819 998.0811 1017.4231 1026.8119 1033.4191 1039.1594 1063.3779 1068.7560 1080.8815 1081.9951 1092.0390 1093.3497 1123.1044 1138.5733 1156.1896 1171.8135 1172.7872 1182.4448 1189.6906 1194.5244 1224.4698 1239.3415 1270.1685 1272.4137 1302.7865 1318.3681 1322.6785 1342.3779 1348.6421 1353.2550 1366.2937 1375.5891 1378.7143 1418.8366 1434.7226 1437.4358 1440.2061 1450.5711 1464.6509 1467.7921 1469.6259 1471.6859 1479.2003 1482.2597 1484.5235 1487.7098 1497.8248 1570.9142 1579.6163 1586.5218 1612.3882 1614.0195 1652.0960 2843.5848 2855.3827 2873.1665 2978.6901 2997.6652 3016.2641 3018.3180 3030.0198 3047.6486 3072.8250 3078.0412 3083.8441 3122.9690 3125.3068 3132.8536 3134.6930 3148.2290 3151.6505 3157.4107 3160.7200 3167.0592 3169.6977 3576.6877 4.0454 4.1157 4.0054 3.4284 4.3827 3.1366 4.5363 4.1312 4.1759 4.4845 4.0572 4.5895 2.4402 1.1938 3.0981 5.3512 1.2944 5.2644 4.5059 2.3665 4.4835 5.2924 2.0734 2.8375 2.0274 2.9150 1.7632 1.8949 2.5274 3.6468 2.6859 3.3300 5.0493 6.4561 6.4705 7.0553 7.4852 6.0008 6.4983 1.8846 1.8239 3.3323 3.9420 1.8584 1.9756 2.2872 1.2512 1.2536 2.5224 4.3072 1.4341 2.9258 1.8937 2.3343 1.3811 1.4386 5.7302 6.2124 6.0620 1.3267 1.3283 2.2045 2.2847 2.0402 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