Gaussian 09 GINC-KIMIK2064 CBGUSER 000297824 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 358.24239999999975 0 1 AuxInfo=1/0/N:22,28,19,20,26,27,16,17,24,25,8,11,12,21,13,14,23,10,9,15,18,7,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.2,26.1,27.1/rA:49OOO1O1NNN2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s5;s5s10;s5s7;s11;s2s3s9;s14;s14;s1s4s6;s16;s17;s1;s19s20;s21;s23;s23;s24;s25;s26s27;s8;s8;s9;s11;s11;s12;s13;s6;s16;s17;s19;s20;s21;s21;s22;s2;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28168.inp" -scrdir="/scratch/" chk=000297824.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297824 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 14 14 14 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 11 11 11 12 13 14 14 16 16 17 17 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 18 21 15 44 15 18 11 12 13 9 18 36 10 13 9 10 29 30 15 31 12 14 32 33 34 35 16 17 19 37 20 38 22 39 22 40 23 41 42 43 24 25 26 45 27 46 28 47 28 48 49 1.3899 1.4629 1.3697 0.9972 1.2057 1.213 1.4726 1.3996 1.4078 1.4854 1.4002 1.0332 1.3984 1.3534 1.5484 1.4833 1.1159 1.1136 1.5292 1.1315 1.4014 1.513 1.1208 1.1158 1.075 1.0784 1.4017 1.4024 1.3982 1.0882 1.397 1.0955 1.3982 1.0891 1.3989 1.0896 1.5029 1.1064 1.1075 1.0887 1.4018 1.4033 1.3982 1.0901 1.3966 1.0956 1.3984 1.089 1.3992 1.0895 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 15 11 11 12 9 9 18 10 9 9 9 10 10 29 6 6 6 8 8 15 7 7 8 5 5 5 14 14 32 5 5 10 5 5 7 11 11 16 2 2 3 14 14 19 14 14 20 1 1 4 16 16 22 17 17 22 1 1 1 23 23 41 19 19 20 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 44 12 13 13 18 36 36 13 10 29 30 29 30 30 8 15 31 15 31 31 8 12 12 14 32 33 32 33 33 10 34 34 7 35 35 16 17 17 3 9 9 19 37 37 20 38 38 4 6 6 22 39 39 22 40 40 23 41 42 41 42 42 20 43 43 24 25 25 26 45 45 27 46 46 28 47 47 28 48 48 27 49 49 116.5564 112.5569 125.0601 127.1495 107.3921 117.1631 114.8333 116.9832 106.4549 112.1795 109.6139 108.7409 110.3125 110.2029 105.5669 113.9195 109.8905 107.6895 108.7776 108.7299 107.6447 122.6086 110.0542 127.2878 111.6518 109.3342 108.8864 109.2228 111.3361 106.25 105.9021 123.6428 130.4488 110.1873 123.8059 126.0054 119.5795 120.4526 119.9597 120.9477 112.2051 126.8462 119.8873 120.5044 119.6082 119.8616 120.4294 119.7074 123.5571 107.9478 128.3584 120.185 119.8158 119.9988 120.2332 119.7328 120.0333 109.09 101.1221 109.3104 113.7947 112.736 110.1022 119.8722 120.0672 120.0603 120.3964 119.7483 119.8547 119.941 120.2918 119.7669 119.9957 119.6049 120.3967 120.1364 119.7964 120.0652 120.0999 119.8572 120.0425 119.9719 120.0662 119.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 D120 21 21 18 18 18 44 44 12 12 12 13 13 13 11 11 13 13 11 11 12 12 18 18 18 36 36 36 9 9 36 36 13 13 10 10 10 10 10 29 29 29 30 30 30 9 9 29 29 30 30 6 6 8 8 31 31 7 7 8 8 5 5 32 32 33 33 11 11 17 17 11 11 16 16 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40 40 1 1 41 41 42 42 21 21 25 25 21 21 24 24 23 23 45 45 23 23 46 46 24 24 47 47 25 25 48 48 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 18 18 21 21 21 15 15 11 11 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 18 18 18 18 10 10 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 6 23 41 42 3 9 14 32 33 14 32 33 10 34 10 34 7 35 7 35 8 15 31 8 15 31 1 4 1 4 8 12 5 35 6 15 31 6 15 31 6 15 31 7 12 7 12 7 12 2 3 2 3 2 3 5 34 5 34 16 17 16 17 16 17 19 37 19 37 20 38 20 38 22 39 22 39 22 40 22 40 20 43 20 43 19 43 19 43 24 25 24 25 24 25 26 45 26 45 27 46 27 46 28 47 28 47 28 48 28 48 27 49 27 49 26 49 26 49 0.9254 -175.1388 -86.5189 153.2725 37.166 5.3204 -175.013 96.6717 -24.3052 -139.9927 -75.1552 163.8679 48.1804 -173.7378 7.0941 -0.5573 -179.7254 173.9678 -6.4501 0.972 -179.4458 58.7186 -178.9404 -61.9569 -84.3533 37.9877 154.9712 -156.789 27.3942 -14.5135 169.6697 -177.0039 0.6091 -0.9656 179.4636 43.4542 -79.4962 163.546 166.3593 43.4089 -73.5489 -78.6956 158.3539 41.3961 86.4861 -90.6952 -36.0238 146.7948 -152.2 30.6187 -20.5396 159.103 104.8002 -75.5572 -137.5512 42.0914 -0.0198 179.0702 177.4528 -3.4572 128.3833 -52.6589 -110.575 68.3828 6.4486 -174.5936 178.8037 -1.293 -0.1593 179.744 -179.0787 1.3812 -0.1248 -179.665 0.2741 -179.9655 -179.6301 0.1303 0.2959 -179.4198 179.8393 0.1237 -0.1041 179.6882 -179.864 -0.0718 -0.1819 -179.9742 179.5328 -0.2594 -94.7934 84.9384 17.2737 -162.9945 143.5762 -36.692 179.9527 0.1329 0.2212 -179.5986 -179.8367 -0.4363 -0.1035 179.297 -0.1562 179.3222 179.6645 -0.8571 -0.0796 -179.8447 -179.4753 0.7596 -0.0269 179.6065 -179.504 0.1294 0.1451 -179.4887 179.9098 0.276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 294 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= 22155 NPrTT= 114177 LenC2= 19418 LenP2D= 60246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.71D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00223 0.00417 0.00508 0.00701 0.00790 0.00897 0.01194 0.01287 0.01347 0.01498 0.01569 0.01612 0.01841 0.01890 0.01996 0.02061 0.02072 0.02086 0.02089 0.02092 0.02100 0.02105 0.02107 0.02109 0.02111 0.02113 0.02114 0.02114 0.02118 0.02128 0.02159 0.02299 0.03001 0.03879 0.04054 0.04705 0.04937 0.05196 0.05506 0.05693 0.05833 0.06427 0.06482 0.06945 0.07717 0.09242 0.09819 0.10099 0.11837 0.13147 0.13504 0.14271 0.15750 0.15921 0.15958 0.15991 0.15995 0.15998 0.15999 0.16000 0.16000 0.16001 0.16004 0.16027 0.16048 0.16104 0.19046 0.20257 0.21843 0.21993 0.21997 0.22017 0.22135 0.22950 0.23206 0.23410 0.23514 0.23604 0.23896 0.24311 0.24727 0.24963 0.25099 0.25925 0.26478 0.26937 0.27331 0.28644 0.30468 0.30804 0.31241 0.31448 0.31901 0.32064 0.32344 0.32666 0.32884 0.32976 0.33460 0.34184 0.34300 0.34651 0.34826 0.34863 0.34891 0.34922 0.34929 0.34954 0.34997 0.35106 0.35466 0.36246 0.36460 0.36748 0.38482 0.39206 0.40357 0.41656 0.41680 0.41714 0.41786 0.42257 0.43614 0.44650 0.45219 0.45234 0.45387 0.45591 0.45738 0.45864 0.45920 0.46039 0.46692 0.47947 0.48607 0.49280 0.51164 0.52721 0.88115 1.00220 RFO step: Lambda=-8.71908999D-08. 1 2 3 0.00180217 0.00000160 0.00000000 0.00000090 0.00000006 0.00000006 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 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 D116 D117 D118 D119 D120 2.67191 2.83578 2.64744 1.87801 2.35460 2.38599 2.79073 2.64923 2.63163 2.77030 2.58573 1.93117 2.66594 2.54729 2.98172 2.83427 2.08707 2.08357 2.88191 2.09120 2.64267 2.88633 2.08991 2.08996 2.05527 2.05490 2.67503 2.68012 2.67274 2.07388 2.66734 2.07219 2.67036 2.07065 2.67502 2.07085 2.86454 2.08136 2.08496 2.07058 2.68012 2.68318 2.67057 2.07315 2.67074 2.06978 2.67443 2.07048 2.67579 2.07085 2.07142 2.00034 1.91180 2.20422 2.21312 1.86500 2.11394 2.06332 2.09041 1.84183 1.96248 1.87424 1.86394 1.94069 1.92329 1.89617 1.96450 1.94075 1.91461 1.91097 1.86192 1.86692 2.12884 1.91553 2.23706 1.97802 1.86230 1.90890 1.91822 1.91963 1.87316 1.85413 2.13222 2.29672 1.94828 2.14142 2.19345 2.09653 2.10556 2.08068 2.14363 1.96470 2.17485 2.10373 2.08937 2.09007 2.09941 2.08907 2.09470 2.16750 1.91448 2.20120 2.09488 2.09250 2.09577 2.09942 2.09003 2.09373 1.94552 1.79364 1.88781 1.95418 1.94722 1.92888 2.08823 2.09697 2.09797 2.10269 2.10253 2.07790 2.10601 2.08739 2.08977 2.10123 2.07573 2.10603 2.09368 2.09169 2.09780 2.09741 2.09124 2.09452 2.09013 2.09606 2.09694 -0.11076 3.03296 -1.44887 2.73845 0.69802 0.10616 -3.03143 2.00688 -0.10674 -2.12764 -1.08462 3.08494 1.06405 -3.10280 0.02436 -0.00311 3.12405 3.10174 -0.03111 0.00233 -3.13052 1.10173 -3.02997 -0.96842 -1.85106 0.30043 2.36198 -2.99022 0.15355 -0.04032 3.10345 -3.08430 -0.00149 -0.00054 3.13200 0.86171 -1.30631 2.96247 3.00198 0.83396 -1.18044 -1.24991 2.86526 0.85085 1.27739 -1.79381 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0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00126 0.00093 -0.00095 -0.00085 -0.00084 -0.00003 0.00019 0.00020 0.00026 0.00021 0.00062 0.00067 0.00062 0.00076 0.00048 0.00041 0.00014 -0.00046 -0.00037 -0.00011 -0.00002 -0.00054 -0.00042 -0.00051 0.00015 0.00026 0.00017 0.00079 0.00045 0.00010 -0.00024 0.00032 0.00050 -0.00024 -0.00033 0.00007 -0.00007 -0.00003 0.00012 -0.00002 0.00002 0.00013 -0.00001 0.00003 0.00016 -0.00006 0.00009 -0.00013 0.00015 -0.00007 -0.00026 -0.00003 -0.00013 0.00010 -0.00013 0.00010 -0.00057 -0.00026 -0.00037 -0.00006 -0.00258 -0.00232 -0.00277 -0.00251 -0.00257 -0.00231 0.00020 0.00030 -0.00006 0.00004 -0.00020 -0.00017 0.00006 0.00009 0.00003 0.00005 -0.00007 -0.00005 -0.00003 0.00000 -0.00006 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00053 -0.00041 -0.00063 -0.00051 -0.00066 -0.00054 0.00007 -0.00002 -0.00005 -0.00014 -0.00010 0.00001 0.00001 0.00013 0.00003 0.00001 0.00011 0.00009 0.00005 0.00008 -0.00007 -0.00003 0.00004 -0.00009 0.00006 -0.00008 -0.00008 0.00006 -0.00011 0.00002 -0.00006 0.00000 0.00000 0.00003 0.00002 0.00009 0.00015 0.00004 -0.00002 0.00001 0.00003 0.00004 0.00001 -0.00002 -0.00005 0.00002 -0.00003 0.00004 0.00004 0.00001 0.00001 -0.00007 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00024 -0.00005 -0.00014 0.00012 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00020 -0.00001 -0.00009 -0.00004 -0.00011 0.00005 0.00011 0.00001 -0.00006 0.00000 0.00000 -0.00006 0.00009 0.00001 -0.00008 -0.00015 -0.00013 0.00002 0.00013 0.00006 0.00008 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00016 -0.00016 0.00001 -0.00012 0.00007 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00009 -0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00004 -0.00002 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00006 0.00008 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00007 0.00007 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00004 0.00123 0.00085 -0.00119 -0.00112 -0.00113 -0.00012 0.00014 -0.00028 -0.00026 -0.00029 0.00027 0.00029 0.00026 0.00082 0.00067 0.00037 0.00021 -0.00046 -0.00053 0.00001 -0.00006 -0.00060 -0.00052 -0.00063 0.00014 0.00022 0.00011 0.00081 0.00043 0.00008 -0.00031 0.00029 0.00060 -0.00037 -0.00030 0.00025 0.00017 0.00024 0.00031 0.00023 0.00030 0.00032 0.00024 0.00031 0.00054 0.00016 0.00045 0.00008 0.00048 0.00011 -0.00015 0.00012 -0.00001 0.00026 -0.00004 0.00022 -0.00060 -0.00043 -0.00026 -0.00009 -0.00291 -0.00262 -0.00309 -0.00280 -0.00288 -0.00258 0.00024 0.00035 -0.00005 0.00007 -0.00024 -0.00023 0.00005 0.00006 0.00002 0.00005 -0.00010 -0.00006 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00079 -0.00075 -0.00087 -0.00083 -0.00084 -0.00080 0.00001 -0.00004 -0.00003 -0.00008 -0.00002 0.00005 0.00002 0.00009 0.00002 0.00004 0.00006 0.00008 0.00002 0.00009 -0.00006 0.00002 0.00002 -0.00009 0.00000 -0.00011 -0.00004 0.00007 -0.00011 0.00000 2.67186 2.83578 2.64744 1.87804 2.35462 2.38607 2.79087 2.64928 2.63161 2.77031 2.58575 1.93121 2.66595 2.54727 2.98167 2.83429 2.08704 2.08362 2.88195 2.09122 2.64268 2.88626 2.08989 2.08996 2.05526 2.05488 2.67500 2.68011 2.67275 2.07387 2.66730 2.07219 2.67034 2.07064 2.67502 2.07084 2.86456 2.08133 2.08497 2.07057 2.68014 2.68315 2.67056 2.07314 2.67072 2.06979 2.67442 2.07046 2.67576 2.07085 2.07141 2.00058 1.91175 2.20409 2.21324 1.86500 2.11395 2.06331 2.09029 1.84183 1.96268 1.87422 1.86385 1.94065 1.92318 1.89622 1.96460 1.94076 1.91455 1.91097 1.86192 1.86685 2.12893 1.91553 2.23699 1.97787 1.86217 1.90892 1.91835 1.91969 1.87325 1.85411 2.13226 2.29670 1.94830 2.14144 2.19342 2.09668 2.10540 2.08070 2.14351 1.96477 2.17489 2.10373 2.08935 2.09009 2.09940 2.08907 2.09470 2.16745 1.91457 2.20116 2.09486 2.09251 2.09579 2.09941 2.09004 2.09373 1.94548 1.79362 1.88785 1.95416 1.94726 1.92888 2.08825 2.09697 2.09795 2.10263 2.10260 2.07788 2.10602 2.08739 2.08976 2.10123 2.07566 2.10611 2.09366 2.09168 2.09783 2.09743 2.09125 2.09449 2.09013 2.09610 2.09689 -0.10953 3.03381 -1.45006 2.73732 0.69689 0.10604 -3.03129 2.00660 -0.10700 -2.12793 -1.08435 3.08524 1.06430 -3.10198 0.02502 -0.00275 3.12426 3.10128 -0.03164 0.00234 -3.13058 1.10113 -3.03049 -0.96905 -1.85092 0.30065 2.36209 -2.98940 0.15398 -0.04024 3.10314 -3.08401 -0.00089 -0.00091 3.13170 0.86196 -1.30614 2.96271 3.00229 0.83419 -1.18014 -1.24959 2.86549 0.85116 1.27792 -1.79365 -0.82453 2.38708 -2.92809 0.28352 -0.16381 2.98214 2.01816 -1.11908 -2.25385 0.89210 0.00229 -3.12280 3.08078 -0.04430 2.37932 -0.79313 -1.82223 1.28851 0.23661 -2.93584 3.10570 -0.04011 -0.00548 3.13190 -3.11058 0.03746 0.00044 -3.13471 0.00564 3.13840 -3.13173 0.00102 0.00444 -3.13388 3.13957 0.00125 -0.00073 3.13487 -3.13347 0.00213 -0.00429 -3.13988 3.13402 -0.00157 -1.48145 1.64768 0.51690 -2.63715 2.68911 -0.46494 3.12477 -0.01077 -0.00453 -3.14008 -3.12942 -0.00825 -0.00011 3.12106 0.00638 -3.14131 -3.14127 -0.00577 0.00290 -3.13238 -3.11791 0.03000 -0.00354 3.12587 -3.13901 -0.00961 -0.00107 -3.13047 3.13419 0.00479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000013 0.008989 0.001802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.903422e-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 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 11 11 11 12 13 14 14 16 16 17 17 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 18 21 15 44 15 18 11 12 13 9 18 36 10 13 9 10 29 30 15 31 12 14 32 33 34 35 16 17 19 37 20 38 22 39 22 40 23 41 42 43 24 25 26 45 27 46 28 47 28 48 49 1.4139 1.5006 1.401 0.9938 1.246 1.2626 1.4768 1.4019 1.3926 1.466 1.3683 1.0219 1.4108 1.348 1.5779 1.4998 1.1044 1.1026 1.525 1.1066 1.3984 1.5274 1.1059 1.106 1.0876 1.0874 1.4156 1.4183 1.4144 1.0975 1.4115 1.0966 1.4131 1.0957 1.4156 1.0958 1.5158 1.1014 1.1033 1.0957 1.4183 1.4199 1.4132 1.0971 1.4133 1.0953 1.4152 1.0957 1.416 1.0958 1.0961 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 15 11 11 12 9 9 18 10 9 9 9 10 10 29 6 6 6 8 8 15 7 7 8 5 5 5 14 14 32 5 5 10 5 5 7 11 11 16 2 2 3 14 14 19 14 14 20 1 1 4 16 16 22 17 17 22 1 1 1 23 23 41 19 19 20 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 44 12 13 13 18 36 36 13 10 29 30 29 30 30 8 15 31 15 31 31 8 12 12 14 32 33 32 33 33 10 34 34 7 35 35 16 17 17 3 9 9 19 37 37 20 38 38 4 6 6 22 39 39 22 40 40 23 41 42 41 42 42 20 43 43 24 25 25 26 45 45 27 46 46 28 47 47 28 48 48 27 49 49 114.611 109.5381 126.2927 126.8024 106.8565 121.1201 118.2194 119.7717 105.5293 112.4421 107.3858 106.7958 111.1936 110.1964 108.6423 112.5574 111.1967 109.6992 109.4908 106.6802 106.9665 121.9735 109.7516 128.1743 113.3323 106.7021 109.3721 109.9059 109.9865 107.3244 106.2338 122.1674 131.5923 111.6285 122.6943 125.6752 120.122 120.6399 119.2143 122.8208 112.5691 124.6097 120.5351 119.7119 119.7525 120.2871 119.6946 120.0173 124.1884 109.6918 126.1196 120.0276 119.8917 120.0787 120.2879 119.7498 119.962 111.4702 102.7682 108.1637 111.9662 111.5673 110.5165 119.6467 120.1478 120.2046 120.4755 120.4659 119.0548 120.6652 119.5988 119.735 120.3918 118.9307 120.6669 119.9588 119.8449 120.1954 120.1727 119.8191 120.0072 119.7556 120.0952 120.1455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 21 21 18 18 18 44 44 12 12 12 13 13 13 11 11 13 13 11 11 12 12 18 18 18 36 36 36 9 9 36 36 13 13 10 10 10 10 10 29 29 29 30 30 30 9 9 29 29 30 30 6 6 8 8 31 31 7 7 8 8 5 5 32 32 33 33 11 11 17 17 11 11 16 16 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40 40 1 1 41 41 42 42 21 21 25 25 21 21 24 24 23 23 45 45 23 23 46 46 24 24 47 47 25 25 48 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 18 18 21 21 21 15 15 11 11 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 18 18 18 18 10 10 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 6 23 41 42 3 9 14 32 33 14 32 33 10 34 10 34 7 35 7 35 8 15 31 8 15 31 1 4 1 4 8 12 5 35 6 15 31 6 15 31 6 15 31 7 12 7 12 7 12 2 3 2 3 2 3 5 34 5 34 16 17 16 17 16 17 19 37 19 37 20 38 20 38 22 39 22 39 22 40 22 40 20 43 20 43 19 43 19 43 24 25 24 25 24 25 26 45 26 45 27 46 27 46 28 47 28 47 28 48 28 48 27 49 27 49 26 49 26 -6.346 173.7757 -83.0144 156.9014 39.9936 6.0826 -173.688 114.986 -6.1156 -121.9046 -62.1441 176.7543 60.9653 -177.7774 1.3955 -0.1782 178.9947 177.7168 -1.7822 0.1336 -179.3655 63.1242 -173.6045 -55.4862 -106.0582 17.2131 135.3314 -171.3267 8.7979 -2.31 177.8146 -176.7174 -0.0854 -0.0308 179.4502 49.3722 -74.846 169.737 172.0007 47.7825 -67.6344 -71.6146 164.1672 48.7503 73.1888 -102.7779 -47.268 136.7652 -167.795 16.2382 -9.3771 170.8571 115.6327 -64.1331 -129.1333 51.1009 0.1655 -178.8984 176.5308 -2.5331 136.4917 -45.2927 -104.2287 73.9869 13.7213 -168.0631 177.9298 -2.3185 -0.3112 179.4405 -178.2093 2.1594 0.0224 -179.609 0.3223 179.8139 -179.4294 0.0623 0.2561 -179.5572 179.8862 0.0729 -0.042 179.6142 -179.5327 0.1236 -0.2459 -179.9019 179.567 -0.089 -84.8355 94.4482 29.6659 -151.0504 154.123 -26.5933 179.0359 -0.6149 -0.2578 -179.9086 -179.3012 -0.4755 -0.0074 178.8182 0.3648 -179.9855 -179.9849 -0.3352 0.1653 -179.4773 -178.6398 1.7176 -0.2037 179.1042 -179.8522 -0.5442 -0.0595 -179.3671 179.5824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.24239999999975 AuxInfo=1/0/N:22,28,19,20,26,27,16,17,24,25,8,11,12,21,13,14,23,10,9,15,18,7,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.2,26.1,27.1/rA:49OOO1O1NNN2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s5;s5s10;s5s7;s11;s2s3s9;s14;s14;s1s4s6;s16;s17;s1;s19s20;s21;s23;s23;s24;s25;s26s27;s8;s8;s9;s11;s11;s12;s13;s6;s16;s17;s19;s20;s21;s21;s22;s2;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.529900 0.000000 5.851060 2.242373 0.000000 2.294999 4.888134 5.287127 0.000000 4.237256 4.786253 5.938613 5.054556 0.000000 2.256481 2.599157 3.606169 2.353733 4.235000 0.000000 4.927643 3.362977 4.020992 5.170860 2.264620 3.776769 0.000000 4.101448 3.344450 3.152850 3.265595 3.685027 2.543436 2.528124 0.000000 3.604186 2.407842 2.450189 2.904191 4.480555 1.485423 3.346186 1.548385 0.000000 3.934980 3.459930 3.981038 3.858661 2.235511 2.893108 1.398401 1.483322 2.516314 0.000000 4.650336 5.959364 7.326126 5.843696 1.472569 5.246728 3.687383 5.060920 5.755373 3.662387 0.000000 3.402538 4.386845 5.265354 3.754829 1.399580 3.265417 2.294212 2.585106 3.441754 1.401388 2.548545 0.000000 5.051203 4.214800 5.272040 5.740022 1.407787 4.454067 1.353385 3.625921 4.398030 2.204395 2.579565 2.262427 0.000000 4.454645 5.865773 7.598258 6.153324 2.470161 5.282691 4.362139 5.749738 6.079344 4.419214 1.512990 3.420565 3.275368 0.000000 4.688102 1.369694 1.205683 4.376386 5.017940 2.467917 3.371946 2.502070 1.529210 3.165581 6.343591 4.315606 4.515869 6.531564 0.000000 5.734948 6.812443 8.639605 7.534512 3.603344 6.544454 5.338193 7.016996 7.330466 5.636895 2.519464 4.732424 4.118085 1.401713 7.617739 0.000000 3.359519 5.263586 7.140149 5.346303 2.997367 4.424394 4.563017 5.480364 5.479045 4.377185 2.531114 3.459649 3.800949 1.402376 5.989724 2.427920 0.000000 1.389872 3.987439 4.839772 1.213018 4.363644 1.400205 4.501021 3.049617 2.462946 3.339539 5.147034 3.222798 4.979510 5.257551 3.767968 6.602818 4.351944 0.000000 6.109683 7.189609 9.206847 8.143797 4.765336 7.026871 6.302499 7.895149 7.970248 6.603065 3.806009 5.771271 5.184407 2.423380 8.159650 1.398156 2.798746 7.126907 0.000000 3.972812 5.742968 7.816568 6.181058 4.324041 5.114528 5.658600 6.568233 6.311312 5.566349 3.812565 4.784280 4.932994 2.422631 6.665559 2.797952 1.396990 5.117704 2.420824 0.000000 1.462882 5.988904 7.202943 2.730749 5.028610 3.617695 6.095007 5.180936 4.857239 5.011785 5.131015 4.213597 6.079364 4.961453 6.071137 6.190053 3.925661 2.426887 6.538459 4.463729 0.000000 5.367014 6.707862 8.832875 7.555098 5.058188 6.408584 6.442305 7.701751 7.523563 6.575085 4.312480 5.794907 5.530127 2.799646 7.733356 2.423975 2.424171 6.490234 1.398207 1.398922 5.795639 0.000000 2.415946 6.629589 7.749701 3.275432 4.474891 4.346665 5.929280 5.237466 5.355527 4.838601 4.365141 3.746887 5.730977 4.496292 6.640413 5.734333 3.829043 3.159585 6.318570 4.666365 1.502893 5.865609 0.000000 3.300293 7.269995 8.613687 4.595000 4.423315 5.275497 6.270575 6.107336 6.325618 5.401178 3.854671 4.120446 5.765988 3.819244 7.470421 4.865814 3.351036 4.282439 5.417254 4.118556 2.521063 5.100989 1.401818 0.000000 3.204403 6.969830 7.712757 3.064436 4.644030 4.623068 5.923935 4.905117 5.297595 4.692887 4.741504 3.690266 5.880527 5.271557 6.715338 6.563700 4.842960 3.384435 7.345460 5.865263 2.514162 7.046678 1.403330 2.427549 0.000000 4.509843 8.145967 9.366706 5.487668 4.547916 6.261755 6.591532 6.617499 7.120269 5.792825 3.759349 4.417240 5.952020 4.069419 8.276048 4.971364 4.073790 5.303319 5.730156 4.977089 3.803938 5.735360 2.424183 1.398220 2.798270 0.000000 4.438681 7.877276 8.544812 4.289821 4.760352 5.721851 6.260940 5.527539 6.224553 5.137854 4.661073 4.017608 6.060539 5.451486 7.600386 6.637926 5.364512 4.608413 7.574484 6.492685 3.798587 7.514018 2.424796 2.799396 1.396641 2.422468 0.000000 4.975249 8.424518 9.336440 5.364372 4.715584 6.455981 6.587901 6.359085 7.077025 5.673040 4.191224 4.370751 6.097180 4.911522 8.336259 5.907566 5.036734 5.439575 6.843728 6.112544 4.302828 6.935790 2.799954 2.423587 2.422526 1.398377 1.399244 0.000000 5.203458 3.644816 2.827254 4.242932 4.332321 3.478413 2.715801 1.115861 2.191485 2.143489 5.774330 3.418668 3.982042 6.550493 2.612110 7.742076 6.405775 4.115705 8.662351 7.491988 6.291771 8.553561 6.315707 7.159894 5.892256 7.581015 6.397736 7.233795 0.000000 4.088118 4.332799 4.031092 2.765810 4.073063 2.947349 3.395623 1.113638 2.178465 2.140414 5.316505 2.776930 4.319328 6.121481 3.434995 7.455639 5.841030 2.954358 8.382937 6.988003 4.907339 8.181296 4.834635 5.829930 4.247716 6.265957 4.830147 5.827007 1.775474 0.000000 4.063773 3.240347 2.698986 2.780297 5.480207 2.123241 4.381168 2.191552 1.131485 3.459381 6.727449 4.318767 5.471962 7.082817 2.160481 8.369815 6.413610 2.746744 8.991688 7.208966 5.148318 8.476075 5.741882 6.869739 5.543817 7.690105 6.533328 7.543687 2.615769 2.390745 0.000000 4.508119 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6.473989 5.619603 7.076886 6.280622 6.748759 7.446204 5.215122 3.284639 7.697710 5.568040 1.101409 6.859100 2.181726 2.715693 3.426295 4.108171 4.607360 4.882037 7.312036 5.936322 5.968141 6.020735 7.561224 5.108639 7.837333 4.346639 8.326122 4.367644 8.719184 5.080071 0.000000 2.121658 6.403047 7.392470 2.435353 6.300167 3.893524 6.840928 5.423349 4.991043 5.699590 6.742519 5.299741 7.113612 6.947856 6.305010 8.248824 6.100618 2.570610 8.761044 6.776107 1.103313 8.106682 2.178224 3.431780 2.698413 4.612586 4.093526 4.877572 6.443335 4.880931 5.016426 6.197630 7.775236 4.655832 8.037596 4.349326 9.001697 5.118345 9.819031 6.450186 1.811684 0.000000 7.237625 8.040164 10.063792 9.221867 6.218335 7.991025 7.469998 9.079143 8.986058 7.863528 5.463339 7.171956 6.462063 3.936403 9.050811 3.442774 3.444687 8.176665 2.180057 2.182883 7.660518 1.095702 7.300574 6.195682 8.319690 6.272678 8.380803 7.437471 9.890703 9.521370 9.987983 5.914046 5.933687 7.457357 6.113180 7.217222 4.347050 4.349763 2.512568 2.514089 7.369037 8.761838 0.000000 5.481903 0.993799 2.413495 5.867311 5.537641 3.596272 3.762490 4.228839 3.295187 4.299997 6.771567 5.364515 4.638589 6.774382 1.970175 7.793608 6.139110 4.955939 8.215037 6.658782 6.976181 7.700860 7.579710 8.009530 8.068391 8.845994 8.902875 9.267047 4.364654 5.218143 3.985325 7.396735 7.416147 6.190929 4.943349 3.092488 8.447517 5.512844 9.126047 6.492735 7.376510 7.383929 8.291387 0.000000 3.340598 7.093482 8.729598 5.116477 5.262442 5.286283 6.726479 6.690397 6.575449 6.054473 4.908588 5.087282 6.277083 4.466519 7.519739 5.407489 3.575340 4.523630 5.604616 3.868234 2.751618 4.928145 2.179912 1.097063 3.440820 2.176840 3.920785 3.441557 7.780633 6.509207 7.187085 4.394710 5.921877 4.583057 6.847863 5.107959 6.257948 3.142769 6.555401 3.706051 2.511460 3.763108 5.503570 7.911049 0.000000 3.471717 7.021643 7.533468 2.582417 5.418464 4.498869 6.283160 4.804337 5.124428 4.955395 5.788279 4.279190 6.466009 6.477330 6.601534 7.771616 6.122198 3.276346 8.617902 7.164797 2.740487 8.353391 2.172627 3.434235 1.095280 3.923774 2.185430 3.448721 5.734669 3.960442 5.216243 5.022740 6.633524 3.321856 7.471276 5.168074 8.265331 5.247794 9.635422 7.217912 3.739923 2.473957 9.210793 7.994003 4.339605 0.000000 5.343996 8.596639 9.987345 6.532903 5.186112 6.891030 7.220939 7.536852 7.910945 6.612793 4.252878 5.313218 6.444246 4.024916 8.881393 4.599136 3.924098 6.179268 5.028241 4.421680 4.723138 4.950363 3.449947 2.176857 3.924339 1.095650 3.443825 2.182463 8.532897 7.281876 8.604956 3.462653 4.951735 4.697216 6.896307 6.807653 5.114362 3.987218 5.783631 4.823446 4.808962 5.564730 5.661285 9.360585 2.502597 5.019388 0.000000 5.443487 8.566445 8.989090 4.827390 5.371620 6.331075 6.839961 5.952154 6.778490 5.651917 5.267166 4.572038 6.658017 6.203968 8.146710 7.253748 6.355136 5.353035 8.275191 7.499666 4.724145 8.387208 3.449161 3.919543 2.176824 3.442614 1.095845 2.181249 6.745706 5.154124 7.065206 4.250721 5.806461 3.500842 7.545583 6.878221 7.457420 5.816603 9.147486 7.871339 5.556636 4.791412 9.325819 9.460965 5.016604 2.517039 4.351015 0.000000 6.156851 9.254339 10.112259 6.429755 5.249781 7.328296 7.283411 7.229454 8.006077 6.441069 4.468540 5.081734 6.641471 5.053816 9.164341 5.736150 5.412334 6.511405 6.625167 6.348024 5.455212 6.901630 3.939408 3.442791 3.445676 2.181800 2.182986 1.096148 8.089020 6.725161 8.563826 3.376475 4.887630 4.212918 7.259901 7.557453 5.867678 5.289118 7.339743 6.891945 5.957726 5.953179 7.778048 10.065414 4.347110 4.356210 2.515973 2.514494 0.000000 0.2078299 0.1494636 0.1111413 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 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 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= 22155 NPrTT= 114177 LenC2= 19120 LenP2D= 58682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.37D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 311 312 313 313 313 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1275.88696220036 -1275.83547483127 0.051487369090 -1276.18094060331 -0.345465772042 -1276.22608183231 -0.045141229000 -1276.35126866020 -0.125186827894 -1276.35645709479 -0.005188434587 -1276.35785928103 -0.001402186239 -1276.35799423771 -0.000134956681 -1276.35802137069 -0.000027132981 -1276.35813702710 -0.000115656413 -1276.35814368328 -0.000006656177 -1276.35814036663 0.000003316649 -1276.35814466311 -0.000004296481 -1276.35814478022 -0.000000117112 -1276.35814478276 -0.000000002535 -1276.35814478293 -0.000000000166 -1276.35814478304 -0.000000000112 -1276.35814478 17 1.271291365253e+03 -8.347471321416e+03 3.114944898524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 402653184 MDV= 402440267 LenX= 402440267 LenY= 402336142 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. 1.00124882e+00 2.23570494e+00 -5.22402533e-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 7 7 7 6 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 -0.010756611 0.004297850 -0.015714699 0.002289119 0.021509909 -0.022226679 -0.043088508 -0.046742822 0.026564961 0.026779271 -0.035259059 0.048928336 -0.003023097 -0.001559287 0.002429224 0.002023935 0.007208184 0.016980615 -0.008058748 0.004944854 -0.003970772 -0.000405635 -0.006343265 0.021792546 0.008394702 -0.021970719 -0.011193556 0.002620641 0.011758842 0.003383791 0.002580667 0.006346109 0.010303619 -0.015992582 -0.000905345 -0.000842236 0.017666356 -0.011283781 0.006908862 -0.003437138 0.004413753 0.009553187 0.038346617 0.024664678 -0.011572001 -0.001427601 0.003268356 0.001776185 0.002920248 -0.010003475 0.003853784 -0.043107215 0.015825017 -0.052742329 -0.003082347 0.009727518 -0.005368753 0.004458507 -0.007510138 -0.004718220 0.009966513 0.000333054 -0.007969612 0.001516572 0.002595314 -0.010720344 0.007872772 -0.005877798 -0.008332869 0.001453239 0.003401457 -0.006421532 0.001746253 -0.012105755 0.005408033 0.000349537 0.011109840 -0.002772312 -0.000387802 -0.003262589 0.010510267 0.000189212 0.007385619 0.009187268 0.004242872 0.001343985 -0.005642276 -0.002243946 0.001024627 -0.005943202 -0.008302211 0.013391544 -0.003265518 -0.009200607 -0.004301621 -0.001950062 0.002648415 -0.004395686 -0.004032809 0.007374620 0.002977423 0.002076822 -0.003406299 0.004745302 -0.001452560 0.004308342 -0.006238186 0.001378943 -0.002769141 0.003357984 0.004101001 -0.001433685 0.000400491 -0.000862398 -0.001486364 0.003887679 -0.002246072 0.001966163 -0.003121623 -0.002408717 0.004839269 0.001530844 0.005233383 -0.000972770 0.001912722 0.000491532 0.000625857 0.000985899 -0.004764281 0.003283203 -0.001559556 0.004473849 0.000948586 0.000604225 -0.003715844 0.000793796 0.000889962 -0.001019443 0.000201645 0.004632646 -0.000845851 0.000003657 -0.001266724 0.003868419 0.000171720 0.003231745 0.003510319 0.052742329 0.012446840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1276.37999943824 -1276.38001974526 -0.000020307013 -1276.38001971924 0.000000026015 -1276.38001981597 -0.000000096728 -1276.38001984286 -0.000000026894 -1276.38001984856 -0.000000005694 -1276.38001984868 -0.000000000124 -1276.38001984873 -0.000000000046 -1276.38001985 8 1.270275430424e+03 -8.191977902835e+03 3.037976853629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 402653184 MDV= 402440267 LenX= 402440267 LenY= 402336142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13241 0.85929 0.94997 0.89678 1.03015 1.20817 1.17195 0.24284 0.41901 0.38222 1.13234 0.85942 0.95079 0.88570 1.15714 1.24659 1.04960 0.39253 0.48722 0.28030 1.13254 0.85913 0.97875 0.85264 1.09535 1.03348 1.24521 0.26143 0.33067 0.42806 1.13250 0.85921 0.96860 0.86323 1.24099 1.10936 1.03859 0.41963 0.40329 0.27098 1.15926 0.83103 0.83937 0.65538 1.01323 0.98331 1.08025 0.13398 0.07620 0.33308 1.15907 0.83120 0.81886 0.71956 0.95633 1.15244 1.02815 0.11620 0.39716 0.22431 1.15983 0.83026 0.88720 0.78326 1.03001 0.97750 0.89470 0.25266 0.05445 0.24564 1.17425 0.81414 0.72328 0.69599 0.95509 0.85922 0.86873 0.23412 0.08319 0.14423 1.17435 0.81409 0.73677 0.59170 0.80643 0.92590 0.86973 0.04427 0.13149 0.04273 1.17435 0.81409 0.75687 0.37410 0.83338 0.91363 0.83504 0.01612 -0.08804 0.17239 1.17426 0.81415 0.72847 0.72818 0.94143 0.79647 0.92131 0.20433 0.12202 0.12137 1.17432 0.81413 0.75333 0.49888 0.92860 0.82636 0.85741 0.20386 0.03548 0.24213 1.17435 0.81427 0.77483 0.42119 0.83785 0.88898 0.86171 0.14435 0.11480 0.19495 1.17440 0.81402 0.75703 0.38337 0.80286 0.90662 0.87355 0.11126 -0.19508 -0.12029 1.17467 0.81387 0.80953 0.24175 0.88583 0.74396 0.79079 0.12259 0.15318 0.09128 1.17439 0.81406 0.75127 0.55879 0.80203 0.90157 0.90909 0.24771 0.14078 0.14828 1.17438 0.81400 0.75315 0.55861 0.78605 0.92525 0.90231 0.18394 0.19447 0.03973 1.17451 0.81430 0.80146 0.13521 0.84830 0.78990 0.83279 0.07000 0.13170 0.08751 1.17442 0.81416 0.75604 0.52208 0.78891 0.91705 0.89709 0.18970 0.14792 0.00769 1.17442 0.81414 0.75621 0.52250 0.79106 0.90378 0.90918 0.23803 0.05238 0.07166 1.17440 0.81408 0.74208 0.71182 0.71950 0.93147 0.94281 0.09014 0.13768 0.21475 1.17442 0.81417 0.75573 0.53610 0.78756 0.89393 0.91981 0.19198 0.02226 0.14861 1.17440 0.81401 0.75831 0.37590 0.77300 0.90110 0.91107 0.23018 -0.16580 -0.22018 1.17441 0.81403 0.75485 0.54999 0.75255 0.91489 0.93775 0.24388 0.02801 0.20217 1.17442 0.81402 0.75505 0.56864 0.74086 0.95036 0.91337 0.23646 0.16180 0.05905 1.17442 0.81415 0.75542 0.52740 0.75311 0.93698 0.91431 0.24388 0.12805 -0.01831 1.17442 0.81414 0.75467 0.52912 0.75342 0.91157 0.93925 0.25440 -0.04500 0.15954 1.17443 0.81417 0.75531 0.53836 0.75123 0.93049 0.91772 0.25138 0.09406 0.02549 0.50715 0.23785 0.50931 0.22841 0.50747 0.20260 0.50917 0.24203 0.51276 0.24854 0.51030 0.19346 0.51288 0.22047 0.47886 0.15043 0.51597 0.25130 0.51250 0.23616 0.51581 0.25477 0.51572 0.25122 0.51489 0.26222 0.50882 0.24848 0.51555 0.25306 0.46876 0.13827 0.51503 0.24506 0.51095 0.21074 0.51514 0.25043 0.51531 0.25097 0.51558 0.24964 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 N N N C 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 -0.292783 -0.441621 -0.217276 -0.306378 -0.105091 -0.403284 -0.115519 -0.552242 -0.137469 0.198065 -0.551992 -0.334483 -0.227280 0.492252 0.172529 -0.447979 -0.331904 0.314317 -0.215052 -0.233363 -0.478725 -0.244576 0.448027 -0.372528 -0.374029 -0.229413 -0.245523 -0.252627 0.255007 0.262281 0.289926 0.248805 0.238696 0.296232 0.266648 0.370707 0.232729 0.251335 0.229414 0.233063 0.222896 0.242700 0.231389 0.392974 0.239910 0.278306 0.234429 0.233722 0.234779 0.00000 9.54460869e-01 2.21712730e+00 -6.97302163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4260 5.6354 -1.7724 6.3863 -174.8394 -159.2256 -149.3144 -10.2312 3.7159 6.5929 -13.7130 1.9009 11.8120 -10.2312 3.7159 6.5929 47.4240 119.1258 -41.9953 6.2191 43.1518 -51.0491 -2.6458 14.7100 -36.7110 -14.2178 -5017.4651 -6561.5953 -2240.8857 -771.1551 -374.1194 -743.3680 534.5782 -345.0233 502.4297 -2057.1250 -1131.6878 -1365.5656 288.1386 -75.5214 -43.8810 0 -1276.3800198 7.625E-9 2.262E-5 -10.1952478,1.4132898,8.781958,-7.6066544,2.7626588,4.9016432 C01 [X(C21H21N3O4)] 0.9544609 2.2171273 -0.6973022 @ 0.000007535 0.000058122 0.000014443 -0.000005364 -0.000013439 0.000009513 -0.000065454 -0.000013379 0.000005516 0.000021819 -0.000005537 0.000078772 -0.000068923 -0.000004146 -0.000026877 0.000036953 -0.000021132 0.000038971 0.000012001 0.000024205 0.000031287 -0.000005616 0.000009119 -0.000059072 0.000005120 -0.000002896 0.000014633 -0.000037426 -0.000012186 -0.000031411 0.000040169 0.000035092 -0.000021948 0.000036148 -0.000020383 0.000038065 0.000014812 0.000000170 0.000013992 -0.000008757 0.000013997 0.000003153 0.000082847 -0.000001313 -0.000022685 -0.000012016 -0.000002716 -0.000003441 0.000014374 0.000002342 -0.000005124 -0.000079492 -0.000035053 -0.000092699 0.000005159 0.000001014 -0.000013911 0.000003109 -0.000011161 0.000006891 0.000045668 -0.000041758 -0.000037542 -0.000002660 0.000005337 0.000005017 -0.000013121 0.000018837 0.000024061 0.000005726 0.000026594 -0.000006296 -0.000006788 -0.000004065 -0.000026192 0.000001806 -0.000005700 -0.000001698 -0.000006174 0.000011879 0.000005130 -0.000007237 -0.000003204 0.000005109 0.000004947 0.000010031 -0.000003515 0.000017264 -0.000007495 0.000012446 -0.000012395 0.000013756 -0.000002127 -0.000003950 -0.000017833 -0.000003978 0.000005374 -0.000003427 0.000004810 -0.000016152 0.000003802 0.000017196 -0.000002002 -0.000006963 -0.000002239 -0.000005619 0.000007658 -0.000016722 0.000004123 -0.000002404 -0.000002796 -0.000003790 0.000000518 0.000005164 0.000001842 -0.000002591 -0.000000796 0.000001900 0.000003502 0.000000269 -0.000010761 -0.000007482 0.000010438 0.000003112 0.000006961 0.000010986 0.000002147 -0.000001618 0.000000121 -0.000006116 0.000007452 0.000003467 0.000000039 -0.000005402 0.000010024 0.000005736 -0.000005146 0.000003388 -0.000002024 -0.000002343 0.000001530 -0.000002108 0.000004200 0.000001981 0.000004216 -0.000003816 0.000004701 358.24239999999975 AuxInfo=1/0/N:22,28,19,20,26,27,16,17,24,25,8,11,12,21,13,14,23,10,9,15,18,7,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.2,26.1,27.1/rA:49OOO1O1NNN2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s5;s5s10;s5s7;s11;s2s3s9;s14;s14;s1s4s6;s16;s17;s1;s19s20;s21;s23;s23;s24;s25;s26s27;s8;s8;s9;s11;s11;s12;s13;s6;s16;s17;s19;s20;s21;s21;s22;s2;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000297824 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H21N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.24239999999975 0 1 AuxInfo=1/0/N:22,28,19,20,26,27,16,17,24,25,8,11,12,21,13,14,23,10,9,15,18,7,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.2,26.1,27.1/rA:49OOO1O1NNN2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s5;s5s10;s5s7;s11;s2s3s9;s14;s14;s1s4s6;s16;s17;s1;s19s20;s21;s23;s23;s24;s25;s26s27;s8;s8;s9;s11;s11;s12;s13;s6;s16;s17;s19;s20;s21;s21;s22;s2;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29394.inp" -scrdir="/scratch/" chk=000297824-Freq.chk nprocshared=4 mem=3GB #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 000297824 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 14 14 14 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000284 0.000068 0.076108 0.024725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.087504e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2607.3456278308 322 756 322 100 100 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 0 358.24239999999975 AuxInfo=1/0/N:22,28,19,20,26,27,16,17,24,25,8,11,12,21,13,14,23,10,9,15,18,7,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.2,26.1,27.1/rA:49OOO1O1NNN2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s5;s5s10;s5s7;s11;s2s3s9;s14;s14;s1s4s6;s16;s17;s1;s19s20;s21;s23;s23;s24;s25;s26s27;s8;s8;s9;s11;s11;s12;s13;s6;s16;s17;s19;s20;s21;s21;s22;s2;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.530699 0.000000 5.920708 2.325402 0.000000 2.366354 4.886629 5.295823 0.000000 4.882583 5.001188 5.798548 5.216780 0.000000 2.274916 2.602908 3.649739 2.345898 4.383343 0.000000 5.198373 3.398281 3.723689 5.138085 2.267190 3.695402 0.000000 4.301034 3.500693 3.089722 3.194028 3.708662 2.532470 2.545699 0.000000 3.663732 2.434839 2.456995 2.885086 4.560339 1.465981 3.266110 1.577860 0.000000 4.321226 3.648037 3.848184 3.885633 2.239898 2.944429 1.410757 1.499832 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6.762712 7.701428 5.779220 2.083928 5.593192 4.331671 5.229808 6.075510 3.961173 1.105932 2.627981 3.411003 2.169385 6.827148 3.168756 2.961409 5.404044 4.401752 4.252396 5.432678 4.840700 4.309420 3.839343 4.257543 3.253862 3.741436 3.197739 5.994935 5.225590 6.942965 0.000000 6.564110 6.985441 7.794667 7.045020 2.118389 6.440225 4.100785 5.716408 6.673249 4.267923 1.105960 3.280061 2.893737 2.170433 7.097521 2.636138 3.458088 6.580850 4.046156 4.620182 6.994386 4.858700 6.007324 5.520080 5.965383 4.948319 5.444729 4.907661 6.244633 5.965788 7.636877 1.781762 0.000000 3.838596 5.393818 5.933677 3.549314 2.184435 3.727978 3.365932 3.069566 4.003689 2.271081 2.867893 1.087604 3.280950 3.931886 5.077105 5.256446 4.033670 3.440079 6.366349 5.397353 4.198763 6.428279 3.427261 3.845121 3.038894 3.920619 3.136017 3.593204 3.947160 2.821376 4.697497 2.478806 3.628968 0.000000 6.291136 4.799714 5.607694 6.799136 2.181219 5.326769 2.170051 4.640325 5.270078 3.255445 2.877278 3.284558 1.087404 3.197175 5.084243 3.852809 3.721213 6.068284 4.805623 4.693669 7.291642 5.168842 6.870111 6.691824 7.067998 6.716834 7.096392 6.924084 4.934100 5.398417 6.338573 3.903572 2.950566 4.274751 0.000000 2.394149 2.142970 3.822271 3.240324 4.309252 1.021932 3.644662 3.191456 2.147144 3.234714 5.352272 3.713007 4.238758 5.387331 2.576743 6.683002 4.484927 2.074913 7.173327 5.181693 3.884331 6.524543 4.567934 5.139794 5.186175 6.150962 6.192147 6.621837 4.049219 3.691628 2.936565 5.574977 6.304701 4.099004 4.975765 0.000000 7.667139 8.138174 9.379125 8.722303 3.990597 7.872635 5.793161 7.687635 8.358240 6.206538 2.751109 5.274983 4.453915 2.179036 8.601201 1.097452 3.439787 8.042800 2.178384 3.918500 8.048117 3.441503 7.104185 6.201780 7.414079 5.575245 6.902742 5.974364 8.280753 8.032981 9.395569 3.354187 2.379147 5.602403 4.038978 7.475901 0.000000 3.444171 4.872955 6.566844 5.001415 2.757526 3.980128 4.009149 4.924310 4.954109 3.856073 2.763961 3.122187 3.387403 2.180531 5.451709 3.438408 1.096557 4.051061 3.923000 2.177925 4.120047 3.444854 3.758285 3.288026 4.566344 3.766970 4.925783 4.577148 5.867423 5.225675 5.912151 2.995683 3.815408 3.342619 3.814083 3.498886 4.346265 0.000000 8.374130 8.906964 10.572272 9.950807 5.815399 8.864615 7.361119 9.285500 9.601612 7.867832 4.728076 7.038501 6.100000 3.447601 9.695757 2.178471 3.922172 9.065607 1.095741 3.440100 8.752161 2.179348 8.025773 6.897745 8.704245 6.493254 8.391388 7.321855 9.970116 9.710334 10.661419 5.269825 4.727161 7.362917 5.560705 8.239502 2.505047 5.018718 0.000000 4.815143 6.059202 8.170905 6.922912 5.044076 5.689568 6.048942 7.160885 6.839155 6.178047 4.732623 5.604788 5.362427 3.444870 7.043541 3.916902 2.174460 5.819857 3.439020 1.095847 5.368805 2.180399 5.301562 4.469642 6.456737 5.033321 6.862153 6.239906 8.071216 7.549894 7.761552 5.048978 5.586590 5.828859 5.389974 4.915578 5.014308 2.503837 4.347012 0.000000 2.048304 6.465231 7.950990 3.762944 6.276574 4.311400 7.048525 6.229249 5.682216 6.157755 6.473988 5.619602 7.076886 6.280622 6.748759 7.446203 5.215121 3.284639 7.697709 5.568039 1.101409 6.859099 2.181726 2.715692 3.426294 4.108170 4.607359 4.882037 7.312035 5.936322 5.968141 6.020734 7.561223 5.108638 7.837332 4.346639 8.326121 4.367643 8.719183 5.080070 0.000000 2.121658 6.403047 7.392470 2.435353 6.300166 3.893525 6.840927 5.423349 4.991043 5.699590 6.742519 5.299741 7.113612 6.947856 6.305011 8.248823 6.100617 2.570610 8.761044 6.776107 1.103313 8.106681 2.178223 3.431780 2.698413 4.612586 4.093526 4.877572 6.443335 4.880931 5.016426 6.197630 7.775236 4.655832 8.037596 4.349326 9.001697 5.118345 9.819030 6.450186 1.811684 0.000000 7.237625 8.040165 10.063793 9.221867 6.218336 7.991026 7.469998 9.079143 8.986058 7.863528 5.463339 7.171956 6.462064 3.936403 9.050811 3.442775 3.444688 8.176665 2.180057 2.182883 7.660517 1.095702 7.300574 6.195682 8.319690 6.272677 8.380802 7.437471 9.890704 9.521370 9.987983 5.914047 5.933687 7.457357 6.113181 7.217223 4.347050 4.349763 2.512568 2.514089 7.369036 8.761838 0.000000 5.481903 0.993799 2.413496 5.867311 5.537640 3.596272 3.762489 4.228839 3.295188 4.299997 6.771567 5.364515 4.638589 6.774382 1.970175 7.793608 6.139110 4.955939 8.215036 6.658781 6.976181 7.700859 7.579710 8.009530 8.068390 8.845993 8.902875 9.267047 4.364655 5.218143 3.985325 7.396734 7.416146 6.190929 4.943349 3.092488 8.447517 5.512843 9.126046 6.492735 7.376510 7.383930 8.291387 0.000000 3.340598 7.093482 8.729598 5.116477 5.262443 5.286284 6.726479 6.690397 6.575449 6.054473 4.908588 5.087283 6.277084 4.466520 7.519739 5.407490 3.575340 4.523630 5.604616 3.868234 2.751618 4.928145 2.179912 1.097063 3.440820 2.176840 3.920785 3.441558 7.780634 6.509208 7.187085 4.394711 5.921877 4.583057 6.847864 5.107959 6.257949 3.142770 6.555400 3.706052 2.511460 3.763108 5.503570 7.911049 0.000000 3.471718 7.021643 7.533467 2.582417 5.418463 4.498869 6.283159 4.804336 5.124428 4.955394 5.788279 4.279190 6.466009 6.477330 6.601534 7.771616 6.122197 3.276346 8.617902 7.164797 2.740488 8.353391 2.172627 3.434235 1.095280 3.923773 2.185430 3.448721 5.734668 3.960442 5.216243 5.022740 6.633523 3.321855 7.471276 5.168074 8.265331 5.247794 9.635421 7.217912 3.739923 2.473957 9.210793 7.994003 4.339605 0.000000 5.343997 8.596640 9.987346 6.532903 5.186113 6.891031 7.220939 7.536853 7.910945 6.612793 4.252878 5.313218 6.444247 4.024917 8.881393 4.599136 3.924098 6.179269 5.028241 4.421680 4.723138 4.950363 3.449947 2.176857 3.924339 1.095651 3.443825 2.182463 8.532898 7.281877 8.604956 3.462654 4.951735 4.697216 6.896307 6.807654 5.114362 3.987219 5.783631 4.823446 4.808962 5.564730 5.661285 9.360585 2.502598 5.019388 0.000000 5.443487 8.566445 8.989090 4.827390 5.371620 6.331076 6.839961 5.952154 6.778490 5.651917 5.267166 4.572038 6.658018 6.203968 8.146710 7.253748 6.355136 5.353035 8.275191 7.499666 4.724145 8.387208 3.449161 3.919543 2.176825 3.442614 1.095845 2.181249 6.745707 5.154124 7.065206 4.250721 5.806461 3.500842 7.545584 6.878221 7.457420 5.816604 9.147486 7.871339 5.556636 4.791412 9.325819 9.460965 5.016605 2.517039 4.351015 0.000000 6.156852 9.254340 10.112258 6.429755 5.249781 7.328297 7.283411 7.229454 8.006077 6.441069 4.468540 5.081735 6.641471 5.053816 9.164342 5.736150 5.412333 6.511405 6.625167 6.348024 5.455212 6.901630 3.939408 3.442791 3.445676 2.181800 2.182987 1.096147 8.089021 6.725161 8.563826 3.376475 4.887630 4.212918 7.259901 7.557453 5.867677 5.289119 7.339742 6.891945 5.957726 5.953178 7.778048 10.065414 4.347110 4.356210 2.515972 2.514494 0.000000 C21H21N3O4 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 0 358.24239999999975 AuxInfo=1/0/N:22,28,19,20,26,27,16,17,24,25,8,11,12,21,13,14,23,10,9,15,18,7,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.2,26.1,27.1/rA:49OOO1O1NNN2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s5;s5s10;s5s7;s11;s2s3s9;s14;s14;s1s4s6;s16;s17;s1;s19s20;s21;s23;s23;s24;s25;s26s27;s8;s8;s9;s11;s11;s12;s13;s6;s16;s17;s19;s20;s21;s21;s22;s2;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2078299 0.1494636 0.1111413 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= 22155 NPrTT= 114177 LenC2= 19120 LenP2D= 58682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.37D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 310 311 311 312 313 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1275.91093394394 -1275.76595163990 0.144982304034 -1276.17374992350 -0.407798283599 -1276.20266198416 -0.028912060654 -1276.36491249697 -0.162250512809 -1276.37658631593 -0.011673818964 -1276.37963598372 -0.003049667790 -1276.37982889894 -0.000192915217 -1276.37989656771 -0.000067668775 -1276.37987878695 0.000017780763 -1276.37988531842 -0.000006531475 -1276.37988166641 0.000003652012 -1276.37988825070 -0.000006584293 -1276.37988849090 -0.000000240195 -1276.37988849572 -0.000000004822 -1276.37988849621 -0.000000000484 -1276.37988849626 -0.000000000049 -1276.37988849629 -0.000000000034 -1276.37988850 18 1.270276160523e+03 -8.191979026853e+03 3.037977350002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 402653184 MDV= 402439735 LenX= 402439735 LenY= 402335610 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= 402652368 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= 2.22D-14 1.00D-09 XBig12= 4.72D+02 6.80D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 1.59D+02 2.92D+00. 147 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 5.05D-01 4.35D-02. 147 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 2.88D-04 9.17D-04. 112 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 4.21D-08 1.95D-05. 12 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 4.67D-12 2.86D-07. 3 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 2.44D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 715 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.578 -18.989 213.624 6.811 -13.893 221.759 516.991 -60.334 375.536 18.069 -43.336 458.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13016S 2018-04-21T10:30:46.000+02:00 -18.81699 -18.79811 -18.76872 -18.74496 -14.05887 -14.02837 -13.98189 -10.04299 -10.04275 -9.96596 -9.95916 -9.95874 -9.94582 -9.92925 -9.92553 -9.92466 -9.91969 -9.91954 -9.91846 -9.91793 -9.91787 -9.91740 -9.91706 -9.91681 -9.91644 -9.91388 -9.91309 -9.90515 -1.02174 -1.00235 -0.94229 -0.93524 -0.92237 -0.85991 -0.81777 -0.78802 -0.78516 -0.72760 -0.71171 -0.70608 -0.68539 -0.68433 -0.67894 -0.64787 -0.63321 -0.61839 -0.56559 -0.55942 -0.55681 -0.55137 -0.54936 -0.52971 -0.52061 -0.51117 -0.49886 -0.47952 -0.47090 -0.46563 -0.45888 -0.43828 -0.43025 -0.42415 -0.42116 -0.41640 -0.41349 -0.40974 -0.39968 -0.39625 -0.39533 -0.39167 -0.38405 -0.38313 -0.38248 -0.37664 -0.37141 -0.36462 -0.36010 -0.34932 -0.34554 -0.33631 -0.33267 -0.32921 -0.32301 -0.31783 -0.31495 -0.31409 -0.30945 -0.29992 -0.27966 -0.25015 -0.24129 -0.23999 -0.23893 -0.23733 -0.23578 -0.23078 -0.22677 -0.22031 -0.21116 -0.19873 -0.05913 -0.05457 -0.05278 -0.04849 -0.04787 -0.01786 -0.00811 0.01758 0.03174 0.05128 0.06682 0.07603 0.08206 0.08843 0.09044 0.09525 0.09694 0.10076 0.10797 0.11434 0.11537 0.11852 0.12200 0.12462 0.12798 0.13090 0.13634 0.14174 0.14475 0.14715 0.15025 0.15275 0.15878 0.16206 0.16685 0.17099 0.17222 0.17982 0.18795 0.19411 0.19951 0.20786 0.21276 0.21555 0.21773 0.22342 0.23558 0.24038 0.24137 0.25537 0.26042 0.26301 0.26722 0.26841 0.27692 0.28015 0.28511 0.29110 0.29371 0.29703 0.31082 0.31243 0.31502 0.31857 0.32374 0.32724 0.33189 0.33277 0.33795 0.34335 0.34651 0.34875 0.35172 0.35662 0.35869 0.36570 0.36699 0.37236 0.37455 0.37780 0.38081 0.39062 0.39586 0.39745 0.40879 0.41139 0.41523 0.41601 0.42330 0.42521 0.43186 0.43778 0.44473 0.45037 0.45539 0.45967 0.46479 0.46886 0.47728 0.48025 0.48524 0.48946 0.49745 0.50084 0.51337 0.51697 0.52598 0.54709 0.54889 0.56382 0.57651 0.58263 0.58660 0.59056 0.60104 0.60686 0.60969 0.61818 0.62091 0.62740 0.63666 0.64157 0.65487 0.66519 0.67796 0.67922 0.69163 0.69741 0.70602 0.71773 0.72528 0.73346 0.74862 0.75415 0.77627 0.78726 0.80417 0.81033 0.82660 0.83065 0.83859 0.85623 0.85872 0.87086 0.88517 0.88954 0.89752 0.90463 0.90915 0.91613 0.92080 0.93576 0.93972 0.95341 0.96660 0.98260 0.98374 0.99468 0.99996 1.02544 1.02802 1.04217 1.05764 1.06841 1.08288 1.09236 1.09651 1.11401 1.12420 1.15508 1.15598 1.16063 1.17051 1.18004 1.18782 1.23991 1.25153 1.26858 1.27055 1.28658 1.31044 1.34071 1.35044 1.36415 1.39621 1.46889 1.48352 1.49585 1.52229 1.54870 1.64457 1.70848 1.71813 1.75745 22.28864 22.29678 22.36354 22.41079 22.46257 22.49226 22.51442 22.52454 22.54580 22.54864 22.58749 22.58913 22.60515 22.64206 22.64629 22.65832 22.66620 22.67545 22.71521 22.76440 22.77387 31.45329 31.50675 31.56414 41.45986 41.52874 41.53808 41.55770 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 N N N C 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 -0.292805 -0.441600 -0.217249 -0.306312 -0.105028 -0.403295 -0.115416 -0.552284 -0.137212 0.197802 -0.552025 -0.334224 -0.227404 0.492462 0.172443 -0.448122 -0.331838 0.314176 -0.215122 -0.233447 -0.478793 -0.244562 0.448704 -0.372813 -0.374353 -0.229347 -0.245562 -0.252652 0.255024 0.262330 0.289858 0.248796 0.238688 0.296124 0.266664 0.370674 0.232782 0.251277 0.229431 0.233083 0.222903 0.242661 0.231388 0.392968 0.239976 0.278344 0.234385 0.233728 0.234792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.292805 -0.048631 -0.217249 -0.306312 -0.105028 -0.032621 -0.115416 -0.034930 0.152646 0.197802 -0.064540 -0.038100 0.039260 0.492462 0.172443 -0.215341 -0.080561 0.314176 0.014309 -0.000364 -0.013229 -0.013174 0.448704 -0.132836 -0.096009 0.005039 -0.011835 -0.017860 0.00000 2.48140296e+00 2.74987316e-02 3.92006932e-01 2.87577926e+02 -1.89885146e+01 2.13623676e+02 6.81082615e+00 -1.38932475e+01 2.21759028e+02 -8.4298 -5.3607 -4.1863 -0.0005 -0.0005 0.0003 8.1816 15.5703 21.1416 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 7.1304 15.2914 20.7787 27.7902 31.8049 40.6631 47.5147 56.6877 67.0354 84.8294 95.4200 103.3585 114.6258 153.5257 158.7031 197.9519 219.3099 225.4078 264.4785 282.2744 294.5733 308.1052 336.9803 348.5362 387.5091 396.0469 403.5358 404.3439 453.6025 463.0555 489.9251 526.1304 557.2297 569.9266 591.0715 599.7688 614.0763 616.9475 623.8143 627.3725 651.2351 663.2741 686.1652 701.2662 703.4353 705.9544 723.8327 745.2562 760.1926 767.2072 774.2231 801.0490 807.9248 815.7930 836.4690 855.1513 860.3357 874.8070 908.2027 910.3971 931.9242 935.6098 959.8057 967.6933 980.0503 980.3875 984.7105 987.7422 990.3770 991.1771 1000.0056 1000.1738 1023.5006 1026.1206 1026.6887 1074.6974 1087.0018 1090.0754 1119.7273 1155.2972 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