Gaussian 09 GINC-KIMIK2025 CBGUSER 000050496 EM64L-G09RevD.01 16-May-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 302.2221999999998 0 1 AuxInfo=1/0/N:24,20,21,22,23,15,16,17,19,8,9,6,7,11,12,14,13,10,18,5,4,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:43OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s10;s5s10;s1s12;s11;s11;s12;s1s2s13;s14;s15;s16;s17;s19s22;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s19;s5;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15592.inp" -scrdir="/scratch/" chk=000050496.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050496 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 16 16 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 14 18 18 6 7 10 8 9 11 13 37 38 8 25 26 9 27 28 29 30 31 32 12 13 15 16 14 17 18 19 20 33 21 34 22 35 23 36 24 39 24 40 23 41 42 43 1.4037 1.3833 1.2278 1.4628 1.4627 1.3658 1.4643 1.4644 1.3921 1.3705 1.0124 1.0124 1.5291 1.097 1.097 1.5292 1.097 1.0972 1.097 1.097 1.0969 1.0967 1.4785 1.3513 1.4145 1.4144 1.3935 1.4048 1.488 1.3978 1.3949 1.0877 1.3948 1.0877 1.401 1.087 1.3891 1.0861 1.3948 1.086 1.3949 1.0861 1.3915 1.0865 1.0856 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 7 8 8 9 13 13 37 3 3 3 8 8 25 3 3 3 9 9 27 4 4 4 6 6 29 4 4 4 7 7 31 3 3 12 4 4 15 10 10 14 5 5 10 1 1 12 11 11 20 11 11 21 12 12 22 1 1 2 14 14 23 15 15 24 16 16 24 17 17 23 19 19 22 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 7 10 10 9 11 11 37 38 38 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 13 13 15 16 16 14 17 17 10 18 18 12 19 19 20 33 33 21 34 34 22 35 35 2 13 13 23 36 36 24 39 39 24 40 40 23 41 41 22 42 42 21 43 43 121.8217 117.1673 121.4112 121.4215 117.8785 121.0675 121.054 119.7554 120.0634 120.1805 111.299 110.5181 109.1282 108.8133 109.7827 107.2106 111.2919 110.6041 108.9059 108.8684 109.8694 107.2143 110.5934 110.9118 109.3281 107.8987 110.069 107.9942 110.5975 110.8777 109.3281 107.8747 110.1612 107.956 118.1935 122.4748 119.3317 121.3413 121.3634 117.2953 118.7346 124.4435 116.8218 124.4802 113.959 121.5608 121.1723 116.1003 122.7274 121.3569 120.6375 118.0007 121.3536 120.6301 118.0118 121.2118 121.0887 117.6994 120.7905 117.3782 121.8313 119.3554 120.6724 119.9722 119.9919 120.0259 119.982 120.0005 120.0263 119.9729 120.3663 119.7237 119.91 119.5173 120.2694 120.2134 120.0018 119.998 120.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 37 37 38 38 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 13 13 3 3 12 12 4 4 16 16 4 4 15 15 10 10 17 17 10 10 14 14 5 5 10 10 1 1 12 12 11 11 33 33 11 11 34 34 12 12 35 35 14 14 36 36 15 15 39 39 16 16 40 40 17 17 41 41 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 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 24 24 24 24 24 24 24 24 23 23 23 23 12 19 2 13 8 25 26 8 25 26 9 27 28 9 27 28 12 13 12 13 6 29 30 6 29 30 7 31 32 7 31 32 15 16 15 16 10 18 10 18 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 14 17 14 17 5 18 5 18 20 33 20 33 21 34 21 34 1 19 1 19 22 35 22 35 1 2 1 2 23 36 23 36 24 39 24 39 24 40 24 40 23 41 23 41 22 42 22 42 21 43 21 43 20 43 20 43 19 42 19 42 0.1472 -179.7985 179.7979 -0.2693 -27.6867 -148.716 93.6262 152.2902 31.2609 -86.3969 -27.7721 -148.9249 93.4967 152.2511 31.0982 -86.4802 89.9891 -90.0633 -90.035 89.9126 -27.4874 -147.1595 93.8624 152.5589 32.8868 -86.0913 -27.401 -147.0236 94.0663 152.5527 32.9301 -85.98 29.9968 -150.0414 -149.9554 30.0064 0.2586 -179.7934 179.9682 -0.0838 56.655 178.1242 -64.2555 178.6776 -59.8532 57.767 -64.2749 57.1943 174.8145 56.6536 178.0681 -64.3203 178.8164 -59.7691 57.8425 -64.0505 57.364 174.9756 179.7593 -0.2716 -0.19 179.7791 0.0604 -179.8838 -179.9926 0.0632 179.9595 0.7804 -0.0038 -179.1829 -179.9572 0.8339 0.0061 -179.2028 0.0894 -179.9685 -179.882 0.06 179.9761 0.1092 -0.0543 -179.9212 -179.7865 0.1455 0.1632 -179.9048 179.9134 -0.0548 -0.0314 -179.9996 0.0072 -179.8228 179.2073 -0.6228 -0.0117 -179.8284 179.2172 -0.5994 0.0209 -179.9516 179.8922 -0.0803 -0.0052 -179.9955 179.9632 -0.0271 -0.0127 -179.9983 179.8174 -0.1682 0.0149 -179.9995 179.8316 -0.1828 0.01 -179.9997 179.9824 -0.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 258 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13980 LenP2D= 44169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.10D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00162 0.00512 0.00744 0.00830 0.01074 0.01389 0.01652 0.01810 0.01829 0.01889 0.01912 0.01993 0.02017 0.02030 0.02058 0.02090 0.02109 0.02134 0.02136 0.02146 0.02157 0.02157 0.02159 0.02171 0.02184 0.02190 0.02210 0.02245 0.02333 0.02876 0.03485 0.03807 0.04352 0.05255 0.05576 0.05644 0.05824 0.06075 0.06139 0.08253 0.09070 0.09137 0.09225 0.09345 0.09696 0.11051 0.12724 0.14820 0.15776 0.15943 0.15999 0.16000 0.16001 0.16002 0.16012 0.16022 0.16080 0.16117 0.19407 0.21106 0.21747 0.21889 0.22002 0.22008 0.22627 0.23236 0.23969 0.24411 0.24620 0.24808 0.24873 0.25011 0.25085 0.25358 0.27352 0.28509 0.29968 0.31674 0.32970 0.33707 0.33911 0.33960 0.33978 0.34020 0.34043 0.34056 0.34145 0.34338 0.34971 0.35101 0.35147 0.35230 0.35264 0.35270 0.35276 0.35318 0.35410 0.35775 0.36222 0.38509 0.38769 0.41051 0.41245 0.42167 0.42757 0.43937 0.44556 0.45208 0.45482 0.45574 0.45617 0.45806 0.46347 0.46416 0.46543 0.47164 0.47521 0.47965 0.50386 0.52402 0.54317 0.88723 RFO step: Lambda=-1.73289443D-08. 1 2 0.00126280 0.00000069 0.00000036 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.66386 2.68000 2.37098 2.79859 2.79995 2.69244 2.78761 2.78705 2.65572 2.61424 1.92408 1.92697 2.90778 2.09230 2.10413 2.91680 2.08832 2.09871 2.09133 2.10573 2.09010 2.10536 2.75884 2.64853 2.70352 2.70309 2.69693 2.69726 2.78568 2.65964 2.66356 2.06808 2.66356 2.06805 2.65621 2.06804 2.66248 2.06719 2.67205 2.07200 2.67231 2.07203 2.68305 2.06951 2.06864 2.06865 2.12388 2.03454 2.07131 2.12615 2.05144 2.11213 2.11961 2.06937 2.05759 2.11505 1.92938 1.90979 1.94596 1.90633 1.90274 1.86833 1.95378 1.91974 1.92432 1.90843 1.89062 1.86455 1.93495 1.90700 1.94881 1.88588 1.91213 1.87296 1.93401 1.90511 1.94832 1.88118 1.92192 1.87090 2.14984 2.05828 2.07475 2.11166 2.11614 2.05539 2.07623 2.16884 2.03762 2.15061 1.99837 2.13414 2.11533 2.02600 2.14152 2.10746 2.10096 2.07440 2.10724 2.10126 2.07423 2.11514 2.07735 2.09036 2.07565 2.04032 2.16631 2.07864 2.07477 2.12970 2.11359 2.07642 2.09310 2.11385 2.07629 2.09297 2.10184 2.09024 2.09106 2.09074 2.09213 2.10019 2.06881 2.10729 2.10709 0.01144 -3.10280 3.14069 -0.04483 -0.57656 -2.67675 1.54300 2.89678 0.79659 -1.26684 -0.39098 -2.51639 1.71497 2.40764 0.28224 -1.76959 1.80382 -1.31055 -0.98786 2.18096 -0.44525 -2.52185 1.69220 2.69748 0.62088 -1.44826 -0.51871 -2.58779 1.63032 2.62174 0.55267 -1.51241 0.23195 -2.90865 -2.90846 0.23412 -0.22323 2.90634 -3.06438 0.06519 1.02165 3.11094 -1.13698 3.12391 -1.06999 0.96528 -1.12328 0.96601 3.00128 0.96555 3.04906 -1.19866 3.09743 -1.10224 0.93322 -1.15987 0.92365 2.95911 3.11500 -0.06171 -0.05407 3.05241 -0.01880 3.13573 -3.13436 0.02017 -3.13918 0.03211 0.00146 -3.11044 -3.13629 0.03827 0.00626 -3.10237 0.03940 -3.13139 -3.06970 0.04270 3.13850 -0.03085 -0.03750 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0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00003 -0.00004 0.00003 -0.00018 -0.00032 0.00002 -0.00012 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00005 0.00008 -0.00001 0.00001 0.00007 0.00009 0.00008 -0.00001 0.00001 -0.00008 0.00002 0.00000 0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00007 -0.00005 0.00002 0.00004 0.00005 -0.00016 0.00007 0.00003 -0.00004 -0.00001 0.00007 -0.00006 -0.00002 0.00005 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00011 0.00010 -0.00002 0.00005 -0.00004 -0.00009 -0.00009 -0.00009 0.00010 0.00005 -0.00010 -0.00011 0.00004 0.00001 0.00005 -0.00002 0.00002 0.00006 -0.00012 0.00000 0.00015 0.00003 -0.00008 -0.00017 0.00007 -0.00001 -0.00011 0.00001 0.00003 0.00002 0.00005 0.00000 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00002 0.00000 0.00004 -0.00003 -0.00003 0.00003 0.00001 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00004 0.00004 -0.00008 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00021 -0.00020 0.00021 0.00026 0.00049 0.00052 0.00054 0.00064 0.00068 0.00069 -0.00044 -0.00054 -0.00054 -0.00064 -0.00074 -0.00074 0.00003 -0.00001 0.00022 0.00018 0.00033 0.00043 0.00048 -0.00127 -0.00117 -0.00113 -0.00025 -0.00021 -0.00024 0.00136 0.00140 0.00137 0.00060 0.00045 -0.00107 -0.00122 -0.00080 -0.00064 0.00014 0.00030 -0.00041 -0.00039 -0.00046 -0.00035 -0.00034 -0.00040 -0.00038 -0.00037 -0.00043 0.00033 0.00029 0.00033 0.00039 0.00035 0.00039 0.00035 0.00031 0.00035 0.00012 0.00013 0.00016 0.00016 0.00010 -0.00006 0.00007 -0.00010 -0.00009 -0.00007 0.00005 0.00007 0.00010 0.00003 -0.00005 -0.00012 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00005 -0.00026 -0.00021 -0.00010 -0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00005 -0.00004 0.00002 0.00000 0.00009 0.00007 0.00005 0.00000 -0.00001 -0.00006 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00006 0.00000 0.00000 0.00005 2.66392 2.67984 2.37105 2.79862 2.79990 2.69243 2.78767 2.78699 2.65570 2.61429 1.92411 1.92699 2.90780 2.09231 2.10412 2.91682 2.08832 2.09872 2.09133 2.10569 2.09011 2.10538 2.75886 2.64854 2.70353 2.70308 2.69692 2.69727 2.78568 2.65964 2.66356 2.06808 2.66357 2.06805 2.65620 2.06804 2.66246 2.06720 2.67206 2.07200 2.67231 2.07203 2.68307 2.06951 2.06863 2.06865 2.12386 2.03450 2.07120 2.12625 2.05143 2.11218 2.11957 2.06928 2.05751 2.11497 1.92948 1.90984 1.94587 1.90622 1.90278 1.86834 1.95383 1.91973 1.92434 1.90849 1.89050 1.86455 1.93510 1.90703 1.94873 1.88571 1.91220 1.87296 1.93390 1.90512 1.94835 1.88120 1.92197 1.87090 2.14988 2.05828 2.07471 2.11169 2.11613 2.05536 2.07623 2.16888 2.03758 2.15058 1.99840 2.13415 2.11535 2.02595 2.14155 2.10747 2.10097 2.07437 2.10725 2.10128 2.07419 2.11515 2.07735 2.09035 2.07569 2.04037 2.16622 2.07864 2.07475 2.12972 2.11359 2.07641 2.09311 2.11384 2.07628 2.09298 2.10185 2.09024 2.09105 2.09072 2.09217 2.10018 2.06881 2.10729 2.10709 0.01123 -3.10301 3.14090 -0.04458 -0.57607 -2.67622 1.54354 2.89742 0.79727 -1.26615 -0.39142 -2.51692 1.71443 2.40701 0.28150 -1.77033 1.80384 -1.31056 -0.98765 2.18114 -0.44492 -2.52142 1.69267 2.69621 0.61971 -1.44939 -0.51897 -2.58800 1.63008 2.62310 0.55406 -1.51104 0.23255 -2.90820 -2.90953 0.23290 -0.22403 2.90570 -3.06424 0.06549 1.02124 3.11055 -1.13744 3.12356 -1.07032 0.96488 -1.12366 0.96565 3.00085 0.96588 3.04935 -1.19833 3.09782 -1.10189 0.93361 -1.15951 0.92396 2.95946 3.11512 -0.06159 -0.05391 3.05257 -0.01869 3.13567 -3.13429 0.02007 -3.13927 0.03204 0.00151 -3.11036 -3.13619 0.03829 0.00622 -3.10249 0.03939 -3.13140 -3.06971 0.04268 3.13848 -0.03081 -0.03751 3.07638 -3.10114 -0.00594 0.02871 3.12391 3.09765 -0.03124 -0.01614 3.13816 -0.00713 -3.13627 3.10519 -0.02395 -0.00857 -3.13694 3.10064 -0.02774 0.00677 3.13864 -3.10692 0.02494 -0.01677 -3.14153 3.11170 -0.01306 0.00488 -3.13770 3.13390 -0.00868 0.00293 -3.13767 3.13119 -0.00941 0.02140 -3.13709 -3.11045 0.01423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000006 0.005035 0.001263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.682255e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 14 18 18 6 7 10 8 9 11 13 37 38 8 25 26 9 27 28 29 30 31 32 12 13 15 16 14 17 18 19 20 33 21 34 22 35 23 36 24 39 24 40 23 41 42 43 1.4097 1.4182 1.2547 1.4809 1.4817 1.4248 1.4751 1.4748 1.4053 1.3834 1.0182 1.0197 1.5387 1.1072 1.1135 1.5435 1.1051 1.1106 1.1067 1.1143 1.106 1.1141 1.4599 1.4015 1.4306 1.4304 1.4272 1.4273 1.4741 1.4074 1.4095 1.0944 1.4095 1.0944 1.4056 1.0944 1.4089 1.0939 1.414 1.0965 1.4141 1.0965 1.4198 1.0951 1.0947 1.0947 -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 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 14 6 6 7 8 8 9 13 13 37 3 3 3 8 8 25 3 3 3 9 9 27 4 4 4 6 6 29 4 4 4 7 7 31 3 3 12 4 4 15 10 10 14 5 5 10 1 1 12 11 11 20 11 11 21 12 12 22 1 1 2 14 14 23 15 15 24 16 16 24 17 17 23 19 19 22 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 7 10 10 9 11 11 37 38 38 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 13 13 15 16 16 14 17 17 10 18 18 12 19 19 20 33 33 21 34 34 22 35 35 2 13 13 23 36 36 24 39 39 24 40 40 23 41 41 22 42 42 21 43 43 121.6892 116.5707 118.6771 121.8194 117.539 121.0163 121.4447 118.5663 117.8913 121.1837 110.5453 109.423 111.4955 109.2245 109.0191 107.0474 111.9435 109.9931 110.2554 109.3448 108.3248 106.831 110.8644 109.2633 111.6586 108.0527 109.5572 107.313 110.8105 109.155 111.6306 107.7837 110.1181 107.1947 123.177 117.9307 118.8743 120.9894 121.2457 117.7649 118.9593 124.2653 116.7468 123.221 114.4983 122.277 121.1994 116.0812 122.6998 120.7483 120.3762 118.8541 120.7359 120.393 118.8447 121.1883 119.0237 119.769 118.9259 116.9018 124.1201 119.0973 118.8756 122.0229 121.0999 118.9702 119.9261 121.1144 118.9627 119.9186 120.4264 119.7621 119.8091 119.7905 119.8704 120.332 118.5341 120.7387 120.7272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 37 37 38 38 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 13 13 3 3 12 12 4 4 16 16 4 4 15 15 10 10 17 17 10 10 14 14 5 5 10 10 1 1 12 12 11 11 33 33 11 11 34 34 12 12 35 35 14 14 36 36 15 15 39 39 16 16 40 40 17 17 41 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 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 24 24 24 24 24 24 24 24 23 23 23 12 19 2 13 8 25 26 8 25 26 9 27 28 9 27 28 12 13 12 13 6 29 30 6 29 30 7 31 32 7 31 32 15 16 15 16 10 18 10 18 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 14 17 14 17 5 18 5 18 20 33 20 33 21 34 21 34 1 19 1 19 22 35 22 35 1 2 1 2 23 36 23 36 24 39 24 39 24 40 24 40 23 41 23 41 22 42 22 42 21 43 21 43 20 43 20 43 19 42 19 0.6553 -177.7775 179.9481 -2.5688 -33.0344 -153.3662 88.4075 165.9733 45.6414 -72.5849 -22.4016 -144.1783 98.2607 137.9479 16.1712 -101.3899 103.3511 -75.0888 -56.6004 124.9597 -25.5109 -144.4913 96.9559 154.5541 35.5737 -82.9791 -29.7202 -148.2692 93.4107 150.2145 31.6655 -86.6546 13.2899 -166.6534 -166.6425 13.4142 -12.7901 166.5212 -175.5763 3.7351 58.5361 178.2436 -65.1442 178.9867 -61.3058 55.3064 -64.359 55.3485 171.9607 55.3218 174.6984 -68.6784 177.4699 -63.1535 53.4697 -66.4554 52.9212 169.5444 178.4762 -3.5358 -3.0979 174.8901 -1.0769 179.6643 -179.5857 1.1555 -179.8616 1.8399 0.0836 -178.2149 -179.696 2.1924 0.3589 -177.7526 2.2573 -179.4154 -175.8807 2.4465 179.8228 -1.7676 -2.1485 176.261 -177.6677 -0.3287 1.6509 178.9899 177.4814 -1.7896 -0.9255 179.8034 -0.4069 -179.6938 177.9171 -1.3698 -0.4917 -179.7335 177.6487 -1.5931 0.385 179.8306 -178.0129 1.4327 -0.9619 -179.995 178.2853 -0.7478 0.2801 -179.7782 179.5602 -0.4981 0.1675 -179.7741 179.4021 -0.5396 1.2295 -179.7419 -178.2158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2221999999998 AuxInfo=1/0/N:24,20,21,22,23,15,16,17,19,8,9,6,7,11,12,14,13,10,18,5,4,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:43OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s10;s5s10;s1s12;s11;s11;s12;s1s2s13;s14;s15;s16;s17;s19s22;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s19;s5;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271539 0.000000 4.197400 4.756436 0.000000 7.080410 7.444256 2.883752 0.000000 3.652396 2.700255 2.860548 5.046856 0.000000 5.116248 5.589408 1.462793 2.461250 3.563273 0.000000 5.112336 5.587901 1.462739 2.461414 3.561959 2.496655 0.000000 6.462189 6.629372 2.470429 1.464337 4.210231 1.529142 2.766755 0.000000 6.434194 7.044822 2.470358 1.464369 4.907529 2.767069 1.529236 2.508790 0.000000 2.832458 3.591383 1.365803 4.249555 2.408502 2.467323 2.467400 3.712432 3.712319 0.000000 8.472314 8.786346 4.275835 1.392082 6.306254 3.728525 3.728564 2.487183 2.487046 5.641638 0.000000 2.436641 4.082198 2.441168 5.116529 3.738993 3.353504 3.353989 4.751342 4.372754 1.478463 6.472379 0.000000 2.453741 2.376771 2.381852 5.104224 1.370469 3.317361 3.316333 4.378421 4.710203 1.351269 6.468661 2.443171 0.000000 1.403718 3.553092 3.699773 6.476451 4.176020 4.594826 4.592453 6.021953 5.722970 2.471558 7.844536 1.393492 2.810673 0.000000 9.301632 9.336195 5.155222 2.446892 6.725775 4.433148 4.742570 2.953417 3.737682 6.490950 1.414542 7.483394 7.126573 8.816553 0.000000 9.272535 9.814010 5.155390 2.447057 7.447600 4.743085 4.433404 3.738154 2.953584 6.491012 1.414427 7.102710 7.459492 8.491771 2.415893 0.000000 3.689116 5.483143 2.918623 5.001184 4.953589 3.578587 3.583182 4.901711 4.158118 2.551195 6.239057 1.404769 3.751419 2.383641 7.398452 6.624249 0.000000 1.383282 1.227828 3.749200 6.558770 2.397640 4.654364 4.652331 5.824423 6.071660 2.478914 7.934124 2.854434 1.488032 2.435481 8.610386 8.881822 4.256046 0.000000 2.377160 4.648363 4.889349 7.513598 5.569752 5.698003 5.695860 7.156815 6.675973 3.780487 8.838461 2.449901 4.207153 1.397845 9.896043 9.341617 2.784169 3.668784 0.000000 10.684280 10.720542 6.519557 3.724292 8.093271 5.784081 6.024236 4.325988 4.894949 7.865819 2.449551 8.814149 8.517647 10.164009 1.394925 2.789812 8.638544 10.002593 11.206472 0.000000 10.658850 11.139050 6.519573 3.724266 8.702322 6.024826 5.783847 4.895358 4.325786 7.865759 2.449333 8.493195 8.797990 9.883482 2.789638 1.394835 7.985345 10.237087 10.719905 2.416033 0.000000 4.161999 6.256038 4.318862 6.273510 6.175903 4.904681 4.907863 6.233438 5.380213 3.827196 7.436633 2.444596 4.886486 2.759929 8.645164 7.667146 1.401033 5.068343 2.402197 9.831821 8.983780 0.000000 3.657539 5.911338 5.135789 7.423272 6.435492 5.823732 5.823908 7.244328 6.527905 4.309379 8.655931 2.832446 5.071843 2.405668 9.816353 8.972299 2.422889 4.836850 1.389072 11.052967 10.310506 1.391534 0.000000 11.300359 11.549302 7.104093 4.220341 8.985982 6.463556 6.463082 5.131713 5.131382 8.469896 2.828259 9.260379 9.265957 10.643382 2.415914 2.416007 8.895917 10.741541 11.579107 1.394847 1.394922 9.982369 11.275598 0.000000 4.903025 5.159763 2.113753 3.399015 3.280177 1.096963 3.370496 2.150229 3.834423 2.629807 4.574583 3.563158 3.134122 4.588499 5.045387 5.688645 4.035686 4.344679 5.731852 6.386807 6.906166 5.292440 6.026927 7.204855 0.000000 5.412012 6.250026 2.096409 2.747879 4.508905 1.097033 3.023118 2.162703 2.950466 2.950046 3.876484 3.368854 4.021246 4.643175 4.732963 4.648877 3.186594 5.212805 5.537434 5.986403 5.920043 4.373052 5.422860 6.492982 1.766055 0.000000 4.870204 5.583066 2.114786 3.399656 3.981935 3.372054 1.096983 3.834798 2.151036 2.630775 4.574870 3.151859 3.498671 4.268891 5.688025 5.046148 3.304496 4.606934 5.244292 6.905378 6.386877 4.482982 5.330855 7.204378 4.206946 3.723156 0.000000 5.452187 5.488562 2.093706 2.747616 3.218961 3.019433 1.097239 2.946973 2.164043 2.947846 3.876781 4.090796 3.380303 5.192765 4.647627 4.734426 4.554654 4.744444 6.400253 5.918924 5.987197 5.887392 6.693227 6.492808 3.716344 3.789631 1.766279 0.000000 7.189353 7.361463 3.396988 2.119982 5.011896 2.138382 3.829047 1.096970 3.377739 4.547531 2.654534 5.482938 5.194699 6.726843 2.799454 3.873833 5.537293 6.582719 7.801402 4.041905 4.848315 6.791832 7.826662 4.916385 2.451059 2.448343 4.872588 4.039677 0.000000 6.518239 6.312727 2.763643 2.100233 3.711418 2.166303 2.958831 1.096979 3.039483 3.869260 2.967515 5.133317 4.214006 6.301768 3.091105 4.330534 5.533034 5.673066 7.549059 4.460795 5.394131 6.913288 7.810791 5.446944 2.470450 3.070828 4.049040 2.729695 1.774877 0.000000 7.164087 7.702893 3.396616 2.119508 5.557230 3.828869 2.138075 3.376825 1.096865 4.547291 2.653877 5.189132 5.451220 6.483988 3.872315 2.799571 4.956832 6.781282 7.402724 4.846710 4.041260 6.095548 7.231702 4.915159 4.871326 4.043125 2.451010 2.450525 4.216514 3.724492 0.000000 6.452564 7.393872 2.765340 2.100082 5.507476 2.961464 2.167379 3.040902 1.096742 3.870790 2.966421 4.169300 5.062067 5.535290 4.329695 3.089696 3.614506 6.315150 6.305524 5.393269 4.459331 4.690660 5.947901 5.445753 4.051907 2.736377 2.473155 3.072561 3.727194 3.812375 1.774170 0.000000 8.990759 8.806198 4.995882 2.704820 6.159095 4.208714 4.769996 2.685000 4.073877 6.254607 2.179959 7.382343 6.714945 8.650626 1.087713 3.414577 7.484535 8.183181 9.812878 2.133918 3.876819 8.792883 9.873055 3.387738 4.620926 4.696894 5.801124 4.530244 2.475950 2.514783 4.347916 4.778567 0.000000 8.936426 9.696665 4.996118 2.705010 7.507093 4.770679 4.209310 4.074432 2.685485 6.254648 2.179768 6.670752 7.337159 8.044230 3.414541 1.087703 6.038816 8.689846 8.779811 3.876989 2.133951 6.970280 8.301725 3.387883 5.802095 4.532613 4.622430 4.699321 4.349688 4.779047 2.477174 2.513170 4.336408 0.000000 4.599888 6.167539 2.642472 4.149672 5.168635 3.099889 3.107491 4.238052 3.324137 2.817085 5.302226 2.175328 4.151579 3.385496 6.517289 5.596874 1.087040 4.949837 3.870361 7.702999 6.941471 2.135512 3.389681 7.886021 3.788379 2.554101 2.976222 4.174497 4.839540 4.997458 4.145257 2.635431 6.706862 4.990212 0.000000 2.590122 4.736165 5.836739 8.536869 6.137566 6.655422 6.652097 8.122444 7.705913 4.635514 9.877516 3.428686 4.822355 2.163957 10.905072 10.409949 3.870292 3.973085 1.086148 12.231231 11.791798 3.388284 2.148653 12.635833 6.592791 6.545138 6.175914 7.279629 8.762928 8.450130 8.412129 7.373096 10.776235 9.855055 4.956498 0.000000 4.502443 3.712400 2.578593 4.258952 1.012357 3.101347 3.103614 3.427219 4.293953 2.648333 5.444046 4.111656 2.068861 4.813510 5.776423 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8.153371 3.438476 5.996532 4.819710 4.492342 4.429052 4.528054 4.806886 2.130446 2.650278 4.372811 0.000000 4.637087 6.230818 2.730599 4.037931 5.176495 3.417499 2.689615 4.366457 2.918297 2.791627 5.188864 2.179580 4.174079 3.425908 6.436894 5.456434 1.094361 4.983395 3.925515 7.620965 6.820904 2.168142 3.441515 7.806378 4.240248 3.050883 2.284177 3.767632 5.087792 5.087670 3.583240 2.257201 6.646227 4.818848 0.000000 2.574178 4.741371 5.953810 8.568544 6.158751 6.856526 6.579907 8.290353 7.599616 4.646827 9.905804 3.462207 4.825710 2.159734 10.969146 10.397364 3.925106 3.991944 1.093912 12.291941 11.789396 3.452926 2.194587 12.685520 6.922221 6.722339 5.946980 7.268090 8.985863 8.666192 8.244257 7.218908 10.865630 9.802663 5.018633 0.000000 4.513582 3.762410 2.500431 4.467375 1.018180 2.827199 3.486299 3.415311 4.604659 2.662546 5.690412 4.103446 2.073050 4.819711 6.044226 6.888934 5.160031 3.330167 6.221901 7.419887 8.116357 6.482519 6.938925 8.367096 2.397304 3.844094 4.153011 3.314766 4.128645 2.916006 5.379120 5.213370 5.442169 7.019390 5.133274 6.876410 0.000000 3.919953 2.366204 3.845937 6.176801 1.019706 4.219599 4.964391 5.068343 6.207209 3.346919 7.429677 4.530802 2.067215 4.725857 7.755367 8.622241 5.848545 2.511585 6.090328 9.127584 9.868248 6.995321 7.103632 10.112688 3.531013 5.052796 5.394714 4.865167 5.653978 4.630689 7.003850 6.683497 7.087570 8.701934 6.121398 6.484859 1.775292 0.000000 11.518991 11.490950 7.312249 4.630486 8.798261 6.428509 6.985325 4.947017 5.935909 8.704664 3.454036 9.672899 9.316776 11.038332 2.164714 3.914534 9.517934 10.773547 12.100860 1.096455 3.429084 10.715912 11.954818 2.179101 6.881877 6.642799 7.946389 6.839676 4.448640 4.996984 5.966409 6.455995 2.468804 5.008196 8.561215 13.111483 7.881278 9.532161 0.000000 11.413861 12.180911 7.356418 4.633156 9.820553 7.011069 6.421689 5.932668 4.964268 8.663362 3.453678 9.072349 9.770723 10.485886 3.914172 2.164644 8.340152 11.146789 11.166055 3.429021 1.096473 9.160010 10.561555 2.179162 7.960242 6.889485 6.894149 6.559865 5.969234 6.425165 4.423115 5.077955 5.007996 2.468555 7.253966 12.257745 9.026878 10.771930 4.342471 0.000000 5.300662 7.416730 5.109720 6.413969 7.151793 5.807581 5.031541 6.830022 5.208795 4.717386 7.414158 3.455967 5.910572 3.893808 8.726152 7.385265 2.168709 6.202448 3.437828 9.797078 8.635803 1.095136 2.181992 9.776411 6.499932 5.271489 4.301467 6.023189 7.466886 7.578978 5.609900 4.385951 9.035628 6.544251 2.492700 4.361443 7.324884 7.975423 10.785113 8.832698 0.000000 4.560646 6.863402 6.349823 8.363717 7.552299 7.190283 6.594615 8.474538 7.204353 5.416811 9.531290 3.958455 6.173407 3.422006 10.768538 9.690685 3.443604 5.851797 2.172473 11.953259 11.001438 2.187231 1.094676 12.078360 7.588515 6.784064 5.800207 7.466343 9.142615 9.077960 7.689974 6.547813 10.909509 8.910109 4.344644 2.534293 8.028213 8.139616 12.887686 11.269255 2.517079 0.000000 12.538178 12.904326 8.285370 5.371406 10.309426 7.626022 7.605963 6.258903 6.269957 9.688163 3.966062 10.388796 10.569284 11.812127 3.451289 3.451442 9.907837 12.020125 12.683946 2.186318 2.186323 10.914132 12.272349 1.094681 8.348001 7.643821 8.345460 7.564779 5.972339 6.536142 5.957809 6.597804 4.339537 4.339422 8.845819 13.755159 9.417819 11.160299 2.520537 2.520376 10.742456 13.084773 0.000000 0.5293301 0.1111167 0.0942884 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= 261 261 261 261 261 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13934 LenP2D= 43896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.44D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1048.32605283541 -1048.45009242556 -0.124039590148 -1048.51146237528 -0.061369949719 -1047.94583358464 0.565628790642 -1048.68132456351 -0.735490978874 -1048.71876536389 -0.037440800382 -1048.72617639139 -0.007411027495 -1048.72699790718 -0.000821515796 -1048.72706002657 -0.000062119388 -1048.72707567748 -0.000015650913 -1048.72734056711 -0.000264889627 -1048.72734100358 -0.000000436464 -1048.72734085544 0.000000148139 -1048.72734136953 -0.000000514096 -1048.72734143038 -0.000000060847 -1048.72734143161 -0.000000001236 -1048.72734143185 -0.000000000238 -1048.72734143191 -0.000000000058 -1048.72734143 18 1.044845182107e+03 -6.362024507846e+03 2.308664360123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14041596e+00 5.69821873e-01 -4.59328331e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 7 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 0.011322860 0.004758062 -0.000323944 0.021862188 -0.032385933 0.002573783 -0.040273869 -0.004931072 -0.000226518 -0.000411303 -0.000336255 -0.000405293 -0.006424338 -0.005386969 -0.000216649 0.001807847 0.001851981 0.000741228 0.001468900 -0.000846387 -0.001037063 0.000738458 0.000847384 0.004805257 0.001225078 -0.000078592 -0.004336515 0.025252871 0.049178088 -0.003745137 -0.002563117 0.000088370 -0.000120881 -0.013302988 -0.018982935 0.001541582 0.022705316 -0.027144075 0.002349636 0.019750384 0.001310325 -0.000024289 0.004382040 -0.009728779 -0.007469526 0.006286175 0.008812604 0.007688646 -0.008087217 0.012496955 -0.000802972 -0.026473624 0.013879104 -0.001427671 0.012102707 -0.006351414 0.000538534 -0.000349846 -0.003140398 -0.003014828 0.000158478 0.003176474 0.002949322 -0.016415543 0.003280201 -0.000128532 0.010099775 0.008972201 -0.000695498 -0.018560206 0.001864458 -0.000079784 0.003827629 -0.004175764 -0.003444136 -0.004217580 0.008050111 -0.008907690 0.004560835 0.003567287 0.002988839 -0.006605165 -0.006489867 0.009789812 -0.005897045 0.000766839 -0.003332493 0.003244720 -0.012586309 -0.001543596 -0.006072590 0.000354993 0.003399347 0.006031788 0.010899358 0.001748552 0.004617007 -0.004167927 -0.001283225 0.005381225 0.003092759 0.001361691 -0.006687013 -0.004544587 0.000396136 0.004889606 -0.004476575 0.000381050 -0.004050403 0.000743456 -0.000036154 0.005032455 -0.002981673 0.000253422 -0.003144932 -0.005463617 -0.002253562 -0.001984507 0.005920641 0.002211603 -0.002994688 0.005174775 -0.000486494 0.004515157 0.004432311 -0.000337373 -0.006747527 0.000680392 -0.000038617 0.049178088 0.009855676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.74805964111 -1048.74810618870 -0.000046547597 -1048.74810590218 0.000000286519 -1048.74810630407 -0.000000401883 -1048.74810637180 -0.000000067733 -1048.74810639830 -0.000000026499 -1048.74810639862 -0.000000000317 -1048.74810639873 -0.000000000116 -1048.74810639871 0.000000000018 -1048.74810640 9 1.043549427423e+03 -6.320496921959e+03 2.288548372406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 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 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AuxInfo=1/0/N:24,20,21,22,23,15,16,17,19,8,9,6,7,11,12,14,13,10,18,5,4,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:43OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s10;s5s10;s1s12;s11;s11;s12;s1s2s13;s14;s15;s16;s17;s19s22;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s19;s5;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000050496 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:24,20,21,22,23,15,16,17,19,8,9,6,7,11,12,14,13,10,18,5,4,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:43OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s10;s5s10;s1s12;s11;s11;s12;s1s2s13;s14;s15;s16;s17;s19s22;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s19;s5;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19919.inp" -scrdir="/scratch/" chk=000050496-Freq.chk nprocshared=8 mem=31GB #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 000050496 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 16 16 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000061 0.068447 0.025994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.874621e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1939.6510053308 278 652 278 85 85 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 43 43 43 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 0 302.2221999999998 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3.455967 5.910572 3.893807 8.726152 7.385266 2.168709 6.202447 3.437828 9.797079 8.635804 1.095137 2.181991 9.776411 6.499932 5.271489 4.301468 6.023189 7.466887 7.578978 5.609900 4.385951 9.035629 6.544252 2.492701 4.361442 7.324883 7.975424 10.785113 8.832698 0.000000 4.560646 6.863402 6.349823 8.363717 7.552299 7.190283 6.594614 8.474538 7.204353 5.416811 9.531290 3.958455 6.173408 3.422006 10.768538 9.690686 3.443603 5.851797 2.172473 11.953260 11.001438 2.187231 1.094676 12.078359 7.588515 6.784063 5.800208 7.466343 9.142615 9.077960 7.689974 6.547812 10.909509 8.910109 4.344645 2.534292 8.028213 8.139616 12.887686 11.269255 2.517078 0.000000 12.538178 12.904326 8.285370 5.371405 10.309426 7.626021 7.605962 6.258902 6.269957 9.688163 3.966061 10.388795 10.569284 11.812126 3.451288 3.451441 9.907837 12.020124 12.683946 2.186318 2.186322 10.914131 12.272348 1.094681 8.348001 7.643822 8.345459 7.564779 5.972339 6.536142 5.957808 6.597804 4.339537 4.339421 8.845819 13.755159 9.417819 11.160300 2.520537 2.520375 10.742456 13.084773 0.000000 C19H19N3O2 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 0 302.2221999999998 AuxInfo=1/0/N:24,20,21,22,23,15,16,17,19,8,9,6,7,11,12,14,13,10,18,5,4,3,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:43OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s10;s5s10;s1s12;s11;s11;s12;s1s2s13;s14;s15;s16;s17;s19s22;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s19;s5;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5293301 0.1111167 0.0942884 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= 16653 NPrTT= 85639 LenC2= 13934 LenP2D= 43896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.44D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1048.37156153940 -1048.47580338692 -0.104241847524 -1048.49323884027 -0.017435453351 -1048.12273036481 0.370508475462 -1048.72230773892 -0.599577374108 -1048.73557887466 -0.013271135742 -1048.74651245199 -0.010933577324 -1048.74805473443 -0.001542282441 -1048.74810732727 -0.000052592845 -1048.74812007831 -0.000012751033 -1048.74812088529 -0.000000806980 -1048.74812093464 -0.000000049356 -1048.74812137898 -0.000000444337 -1048.74812157994 -0.000000200962 -1048.74812161377 -0.000000033830 -1048.74812161565 -0.000000001878 -1048.74812161577 -0.000000000120 -1048.74812161574 0.000000000027 -1048.74812161583 -0.000000000092 -1048.74812162 19 1.043549255031e+03 -6.320496648356e+03 2.288548266378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115891. IVT= 254840 IEndB= 254840 NGot= 4160749568 MDV= 3408492358 LenX= 3408492358 LenY= 3408414633 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873856. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 1.13D+03 2.09D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.80D+02 2.56D+00. 129 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.01D+00 8.18D-02. 129 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 5.16D-04 2.10D-03. 93 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.08D-07 2.54D-05. 13 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 9.32D-12 3.53D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.15D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 624 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.911 -2.400 290.944 -0.040 2.269 116.809 574.514 -50.112 718.706 1.502 2.257 192.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3559.500S 2017-05-16T17:06:58.000+02:00 -18.82641 -18.75819 -14.02389 -14.02260 -14.01968 -10.03363 -9.98002 -9.96907 -9.95772 -9.94850 -9.94849 -9.94756 -9.94709 -9.94683 -9.93657 -9.91948 -9.91837 -9.91791 -9.91682 -9.90185 -9.90181 -9.89807 -9.89794 -9.89213 -1.02131 -0.94733 -0.89176 -0.86716 -0.84130 -0.79226 -0.76432 -0.73493 -0.72174 -0.69513 -0.68809 -0.67618 -0.67075 -0.63628 -0.61809 -0.59259 -0.58878 -0.56630 -0.54457 -0.53921 -0.52923 -0.50644 -0.49856 -0.49364 -0.47309 -0.46383 -0.44883 -0.44849 -0.44262 -0.43241 -0.42286 -0.41895 -0.40771 -0.39968 -0.39199 -0.39048 -0.38956 -0.38020 -0.37716 -0.37033 -0.36135 -0.35232 -0.35141 -0.34660 -0.34028 -0.33502 -0.33304 -0.32506 -0.31958 -0.31159 -0.30357 -0.29455 -0.28787 -0.25929 -0.25115 -0.23619 -0.22307 -0.22091 -0.19843 -0.17485 -0.16636 -0.08980 -0.04589 -0.03678 -0.03342 -0.01760 0.03466 0.03870 0.05030 0.06027 0.07115 0.08401 0.09174 0.09265 0.10146 0.10261 0.10767 0.11127 0.11495 0.12267 0.12439 0.12743 0.12998 0.13390 0.13856 0.14222 0.14553 0.14691 0.15486 0.16260 0.17149 0.17464 0.18378 0.18942 0.19319 0.20223 0.20300 0.20457 0.20989 0.21618 0.22215 0.23020 0.23160 0.24092 0.25425 0.25442 0.25850 0.26436 0.26881 0.27099 0.28196 0.28290 0.28641 0.29064 0.29412 0.31315 0.31840 0.32196 0.32608 0.33272 0.33904 0.34139 0.34547 0.35492 0.35853 0.36101 0.36436 0.37002 0.37294 0.37454 0.37693 0.38698 0.38963 0.39437 0.39901 0.40171 0.40374 0.40896 0.41107 0.42167 0.42566 0.42850 0.43325 0.43349 0.44288 0.44943 0.45107 0.46265 0.47870 0.48713 0.49751 0.50275 0.50634 0.51324 0.51666 0.52045 0.54109 0.54643 0.56550 0.56929 0.57258 0.58980 0.61255 0.62120 0.62765 0.62899 0.63118 0.64263 0.65500 0.65860 0.66875 0.68499 0.69521 0.71891 0.73051 0.73910 0.75346 0.77660 0.78945 0.82215 0.83502 0.84628 0.86057 0.87512 0.88019 0.88751 0.89380 0.90317 0.91103 0.91533 0.93898 0.95319 0.96311 0.97635 0.98788 0.98991 0.99654 1.00453 1.00624 1.02556 1.03673 1.03897 1.06334 1.06903 1.09585 1.11417 1.12046 1.13648 1.14092 1.14318 1.14633 1.16139 1.17321 1.19204 1.20532 1.23243 1.25377 1.27895 1.29715 1.31020 1.35936 1.38660 1.41522 1.45713 1.49210 1.50004 1.56731 1.64032 1.70745 1.74662 22.26676 22.29834 22.46605 22.50572 22.52968 22.55848 22.56128 22.56317 22.56591 22.58287 22.61140 22.64209 22.64604 22.66657 22.67190 22.68950 22.74370 22.77914 22.77981 31.48862 31.56124 31.57676 41.51861 41.56010 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 O O N N N 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 -0.236505 -0.241528 -0.261605 -0.173166 -0.650089 -0.426912 -0.433364 -0.394000 -0.395688 0.317547 0.441264 0.239742 0.069225 0.169946 -0.368053 -0.372010 -0.354648 0.084923 -0.352295 -0.229015 -0.227434 -0.275367 -0.225961 -0.268714 0.241877 0.223355 0.241190 0.229780 0.230981 0.204346 0.229087 0.209142 0.233041 0.229761 0.238678 0.262749 0.322895 0.339030 0.219155 0.219069 0.228239 0.235064 0.226267 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 O N N N C C C C C C C C C C C C C C C C C C C -0.236505 -0.241528 -0.261605 -0.173166 0.011836 0.038321 0.037606 0.041327 0.042540 0.317547 0.441264 0.239742 0.069225 0.169946 -0.135013 -0.142249 -0.115969 0.084923 -0.089546 -0.009860 -0.008365 -0.047128 0.009103 -0.042447 0.00000 -1.27929064e+00 6.66447399e-01 1.50553782e-01 3.40911217e+02 -2.40040267e+00 2.90944487e+02 -3.99058594e-02 2.26908303e+00 1.16809213e+02 -6.4641 -1.1752 0.0004 0.0005 0.0008 5.4003 16.4329 27.2237 44.0906 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3940 27.0245 44.0868 62.0457 90.5101 100.5986 115.9571 131.8483 157.5072 161.8326 196.6738 216.5754 253.0654 270.2249 285.3095 288.2303 313.2125 350.4412 374.7555 384.5944 413.6512 426.7721 430.9735 447.9290 462.6567 476.1928 511.2726 515.5623 536.5942 558.9568 563.7067 597.8778 613.6099 624.3915 629.3110 639.3158 669.2535 691.4898 711.6954 715.5067 746.8467 752.6872 764.8039 774.8905 809.8397 854.1124 864.0434 870.4085 881.5946 883.3447 927.2019 944.9117 953.7060 954.8423 975.1338 976.4234 980.6820 1005.2085 1029.6742 1032.1757 1048.8134 1062.5592 1074.3886 1077.0562 1083.7703 1090.7248 1107.0708 1167.0478 1170.7212 1173.3062 1187.2442 1188.6500 1194.2927 1200.6179 1230.6080 1247.6375 1260.9404 1272.7486 1299.3864 1333.6196 1341.5807 1343.8606 1355.4833 1364.6916 1375.9736 1378.2983 1388.6113 1390.8817 1402.8917 1446.2394 1449.2176 1474.3163 1476.2991 1477.6695 1492.8294 1497.9440 1501.3575 1550.4697 1577.4447 1577.7577 1603.3767 1610.0231 1621.7411 1640.3747 2899.3185 2909.2631 2923.1151 2948.4751 3012.2649 3017.5061 3022.8809 3039.3375 3121.8746 3127.9941 3136.3841 3150.4251 3151.6000 3154.7553 3163.9009 3168.4695 3177.4143 3515.3045 3668.8451 5.4857 4.0766 4.9170 5.2690 3.3794 5.5360 4.9742 4.6796 3.3584 6.2362 4.1457 4.1981 4.7189 1.9291 5.1236 3.3467 3.2987 5.2005 4.3247 4.5423 2.9634 5.9707 4.0280 6.0817 3.1603 2.9806 2.6455 1.4712 3.5193 1.8005 1.9865 2.3731 6.3487 4.5833 5.9799 5.4273 6.3806 1.8199 4.4659 6.4261 4.6741 1.8892 1.3184 4.1459 1.2913 1.5065 1.4227 1.5272 5.3068 4.1488 3.8769 1.3889 1.3856 2.0241 1.3110 5.2627 1.3127 2.6259 2.1583 2.0678 2.1255 2.2239 2.9493 2.2706 2.4686 1.6293 1.8656 1.1711 1.5325 1.4950 1.7773 1.8416 1.8334 1.1652 1.4174 1.9377 1.5775 1.4604 1.7615 1.4097 1.6506 2.0306 1.7139 1.3830 1.8610 1.8037 3.9744 3.4598 6.1218 2.6897 2.4996 2.2284 1.2336 1.1665 1.0880 1.1274 2.3079 2.3344 5.9913 2.4870 5.0637 8.5475 6.0288 6.6768 1.0704 1.0711 1.0675 1.0693 1.0945 1.0902 1.0918 1.0925 1.0844 1.0882 1.0853 1.0912 1.0894 1.0945 1.0949 1.1007 1.0996 1.0435 1.1046 0.0009 0.0018 0.0056 0.0120 0.0163 0.0330 0.0394 0.0479 0.0491 0.0962 0.0945 0.1160 0.1781 0.0830 0.2457 0.1638 0.1907 0.3763 0.3578 0.3959 0.2987 0.6407 0.4408 0.7189 0.3986 0.3982 0.4074 0.2304 0.5970 0.3314 0.3719 0.4998 1.4084 1.0528 1.3953 1.3070 1.6838 0.5127 1.3328 1.9383 1.5361 0.6306 0.4544 1.4667 0.4990 0.6475 0.6258 0.6817 2.4301 1.9074 1.9637 0.7306 0.7425 1.0873 0.7345 2.9562 0.7438 1.5633 1.3482 1.2980 1.3775 1.4793 2.0058 1.5519 1.7083 1.1421 1.3471 0.9398 1.2375 1.2126 1.4761 1.5330 1.5407 0.9896 1.2647 1.7771 1.4778 1.3939 1.7523 1.4772 1.7504 2.1606 1.8554 1.5176 2.0759 2.0188 4.5152 3.9435 7.0987 3.3147 3.0931 2.8538 1.5840 1.5007 1.4285 1.4905 3.0651 3.3063 8.7838 3.6475 7.6699 13.0543 9.3422 10.5853 5.3013 5.3411 5.3740 5.4769 5.8513 5.8486 5.8782 5.9462 6.2269 6.2734 6.2901 6.3811 6.3755 6.4179 6.4574 6.5105 6.5406 7.5974 8.7602 0.9753 1.5332 0.6405 1.4273 2.2969 0.5364 1.0441 1.7454 9.5199 1.2911 0.6267 2.2771 1.5615 0.2865 2.4446 4.0573 5.2948 9.9962 4.9100 3.3474 0.5247 1.6929 1.5981 0.4616 3.7523 16.2639 4.7364 237.8759 20.0678 15.6723 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