Gaussian 09 GINC-KIMIK2021 CBGUSER 000107878 EM64L-G09RevD.01 1-Aug-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 286.13359999999983 0 1 AuxInfo=1/0/N:20,12,15,14,16,19,13,21,17,11,18,10,9,8,7,4,5,6,2,1,3/CRV:8.3,13.2/rA:36OOOOOOONN2NCCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2s11;s1s12;s4s11;s3s15;s5s14s16;s1s3s6s13;s2s9s12;s7s17;s8s9s10;s12;s13;s14;s15;s16;s19;s8;s20;s20;s4;s5;s6;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25609.inp" -scrdir="/scratch/" chk=000107878.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 000107878 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 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 19 20 20 14 18 13 19 16 18 15 31 17 32 18 33 20 34 11 21 28 19 21 21 35 36 12 13 15 14 19 22 18 23 17 24 16 25 17 26 20 27 29 30 1.4347 1.4397 1.4382 1.5634 1.4424 1.438 1.4268 0.9724 1.426 0.9725 1.4297 0.972 1.4134 0.9724 1.4487 1.3764 1.0151 1.584 1.3054 1.3709 1.0142 1.0141 1.5232 1.5011 1.5202 1.5631 1.5144 1.0996 1.5448 1.0951 1.5443 1.0957 1.535 1.0962 1.5454 1.0961 1.5339 1.0908 1.0954 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 16 15 17 18 20 11 11 21 19 21 21 35 8 8 8 12 12 13 11 11 11 14 14 19 2 2 2 11 11 18 1 1 1 12 12 17 4 4 4 11 11 16 3 3 3 15 15 17 5 5 5 14 14 16 1 1 1 3 3 6 2 2 2 9 9 12 7 7 7 17 17 29 8 8 9 1 2 3 4 5 6 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 18 19 18 31 32 33 34 21 28 28 21 35 36 36 12 13 15 13 15 15 14 19 22 19 22 22 11 18 23 18 23 23 12 17 24 17 24 24 11 16 25 16 25 25 15 17 26 17 26 26 14 16 20 16 20 20 3 6 13 6 13 13 9 12 27 12 27 27 17 29 30 29 30 30 9 10 10 109.8647 110.5476 112.0051 107.4643 107.9451 106.2212 107.6953 119.7312 119.1726 121.0673 115.2186 121.1688 121.4516 117.3756 107.8679 111.6568 111.6917 97.4771 114.3749 112.9312 109.6353 104.1793 112.1531 111.55 107.0469 112.3271 103.1334 107.2312 109.6663 110.0252 114.085 112.1147 109.798 106.9328 108.2796 111.7288 108.5539 111.4798 109.7196 109.18 107.3023 108.4776 110.8415 111.2985 108.3984 109.5828 107.4326 110.6356 109.3971 111.2966 110.1665 109.6075 107.6164 107.1772 111.4903 110.7897 111.4001 108.6165 108.1528 109.105 110.2389 109.2869 113.5263 97.1042 112.2611 97.9296 113.4581 121.0463 108.2362 107.6975 108.4746 111.2168 112.9124 108.1443 123.9439 113.4004 122.577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 18 18 18 14 14 14 19 19 19 13 13 13 18 18 18 16 16 16 31 31 31 32 32 32 33 33 33 34 34 34 21 21 21 28 28 28 11 11 28 28 21 21 21 19 19 35 35 36 36 8 8 8 13 13 13 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 12 12 12 13 13 13 11 11 11 19 19 19 22 22 22 11 11 11 14 14 14 22 22 22 2 2 2 11 11 11 23 23 23 1 1 1 12 12 12 24 24 24 4 4 4 11 11 11 25 25 25 3 3 3 15 15 15 26 26 26 5 5 5 14 14 14 16 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 18 18 18 13 13 13 19 19 19 16 16 16 18 18 18 15 15 15 17 17 17 18 18 18 20 20 20 11 11 11 11 11 11 21 21 21 21 19 19 19 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 12 17 24 3 6 13 11 18 23 9 12 27 15 17 26 1 6 13 11 16 25 14 16 20 1 3 13 17 29 30 12 13 15 12 13 15 9 10 9 10 2 12 27 8 10 8 9 8 9 14 19 22 14 19 22 14 19 22 2 18 23 2 18 23 2 18 23 4 16 25 4 16 25 4 16 25 1 17 24 1 17 24 1 17 24 2 9 27 2 9 27 2 9 27 1 3 6 1 3 6 1 3 6 5 16 20 5 16 20 5 16 20 3 17 26 3 17 26 3 17 26 5 14 20 5 14 20 5 14 20 7 29 30 7 29 30 7 29 30 56.8281 -64.5645 175.1919 63.1206 -176.6834 -58.1784 -22.4397 93.6973 -144.3369 92.2733 -9.6081 -137.3853 -65.5584 55.2747 176.3229 -57.978 -177.8856 62.097 -178.9613 -60.2009 60.54 -175.9875 -58.2893 62.2708 -61.2023 60.4085 -178.989 -58.341 61.997 178.821 -17.1334 88.8356 -143.6389 160.9321 -93.099 34.4265 -10.1425 166.6975 171.8296 -11.3304 -49.5567 51.7949 -179.2976 -9.3729 174.069 -178.5414 -1.6522 2.1996 179.0888 -177.563 62.9393 -58.7914 66.7544 -52.7432 -174.4739 -52.6446 -172.1423 66.1271 -68.2779 177.5929 50.5927 44.3704 -69.7589 163.241 164.8669 50.7377 -76.2625 -61.7942 179.013 56.5337 175.3347 56.1419 -66.3375 65.0425 -54.1503 -176.6296 -64.4886 53.9807 177.3173 50.3792 168.8486 -67.8148 173.6302 -67.9004 55.4362 37.9114 -77.1444 159.2847 -80.28 164.6642 41.0933 159.5267 44.4709 -79.1 -42.3946 -164.4098 75.6826 69.0895 -52.9256 -172.8332 -162.8168 75.168 -44.7395 -179.7314 61.0785 -60.3189 60.1052 -59.0849 179.5177 -61.558 179.2519 57.8545 -60.2068 179.6143 56.6549 59.3248 -60.8541 176.1865 -178.4739 61.3471 -61.6123 -176.1547 -56.6053 65.2322 -56.6868 62.8626 -175.3 65.1627 -175.2879 -53.4504 60.4466 -57.6687 -179.4552 -60.4676 -178.583 59.6306 -179.7409 62.1437 -59.6427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 11322 LenP2D= 37724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.00501 0.00772 0.00826 0.00997 0.01229 0.01414 0.01431 0.01537 0.01708 0.01916 0.02129 0.02206 0.02643 0.02797 0.02886 0.03295 0.03669 0.03947 0.04001 0.04121 0.04676 0.04856 0.05217 0.05450 0.05530 0.05596 0.05698 0.05859 0.05897 0.06102 0.06189 0.06777 0.06928 0.07137 0.07369 0.07660 0.07940 0.08307 0.08694 0.09508 0.09803 0.10703 0.10746 0.11211 0.11521 0.12090 0.12653 0.12913 0.14023 0.14436 0.15341 0.15666 0.15972 0.16003 0.16080 0.16410 0.17367 0.18062 0.18796 0.19728 0.21969 0.22554 0.23456 0.24293 0.25238 0.25742 0.26217 0.26391 0.26731 0.28138 0.28433 0.29122 0.29609 0.31330 0.33530 0.33773 0.34113 0.34168 0.34196 0.34249 0.34399 0.34516 0.34872 0.35127 0.35811 0.36841 0.38966 0.40282 0.41147 0.44110 0.44573 0.45242 0.45334 0.45784 0.46647 0.51325 0.52654 0.52930 0.52938 0.55051 0.60409 RFO step: Lambda=-3.35273493D-07. 1 2 3 0.00087400 0.00000257 0.00000000 0.00000273 0.00000107 0.00000107 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 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 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.82414 2.75372 2.78346 2.89380 2.82154 2.86574 2.77741 1.88171 2.81141 1.87703 2.63204 1.87507 2.76076 1.87964 2.77856 2.65565 1.93300 2.76715 2.50880 2.62225 1.92280 1.92155 2.94935 2.95277 2.90636 2.91618 2.94348 2.08021 2.93435 2.08152 2.93656 2.07939 2.91287 2.08112 2.93567 2.08956 2.91481 2.07549 2.10656 2.07803 1.91793 1.86472 1.93714 1.86898 1.90495 1.91546 1.86810 2.07923 2.02904 2.11655 1.96872 2.02818 2.12047 2.08402 1.90436 1.94021 1.92777 1.69888 1.99152 1.98983 1.91520 1.69976 1.96635 2.03256 1.90646 1.93735 1.80846 1.91560 1.89605 1.89995 2.01054 1.92859 1.95244 1.84453 1.82794 1.94706 1.95265 1.93297 1.93741 1.93028 1.83622 1.88970 1.91582 1.95476 1.86806 1.93550 1.82510 1.94776 1.92915 1.95272 1.84672 1.92006 1.88347 1.87372 1.95629 1.97917 1.88880 1.91099 1.92517 1.86870 1.92800 1.94064 1.93220 1.79979 1.84553 1.92141 1.93003 2.02835 1.92515 1.94186 1.85522 1.90536 1.93391 1.90206 2.17173 2.01512 2.09629 0.91900 -1.20326 3.03748 1.15846 -3.09353 -0.95253 -0.34726 1.67957 -2.49319 1.79322 -0.26138 -2.39900 -1.17180 0.95647 3.06412 -1.01731 -3.07573 1.09192 -1.39204 0.70591 2.81990 -2.99973 -0.98102 1.18646 -0.74790 1.29598 -2.87967 -0.80113 1.31608 -2.89868 -0.49150 1.36218 -2.69405 3.00558 -1.42392 0.80302 -0.06176 3.06984 2.70600 -0.44558 -1.12838 0.85027 3.11527 -0.11374 3.03829 3.09103 -0.06010 -0.38884 2.74322 -3.08935 1.07173 -0.96113 1.17864 -0.94346 -2.97632 -0.92393 -3.04602 1.20430 -1.17099 3.07434 0.89742 0.81554 -1.22232 2.88395 2.91939 0.88153 -1.29539 -1.06002 3.10127 0.96258 3.07035 0.94846 -1.19023 1.13933 -0.98256 -3.12126 -1.09777 0.96430 3.14061 0.81050 2.87258 -1.23430 3.02181 -1.19931 0.97700 0.75570 -1.30646 2.76576 -1.27608 2.94495 0.73398 2.81124 0.74908 -1.46189 -0.77784 -2.86525 1.34568 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0.00038 0.00027 2.82391 2.75409 2.78376 2.89387 2.82068 2.86585 2.77753 1.88202 2.81049 1.87695 2.63186 1.87508 2.76078 1.87963 2.77864 2.65567 1.93303 2.76695 2.50885 2.62201 1.92270 1.92144 2.94912 2.95286 2.90644 2.91624 2.94358 2.08022 2.93424 2.08154 2.93654 2.07942 2.91303 2.08118 2.93611 2.08955 2.91489 2.07549 2.10654 2.07800 1.91789 1.86462 1.93735 1.86877 1.90538 1.91549 1.86815 2.07909 2.02878 2.11688 1.96886 2.02862 2.12093 2.08463 1.90453 1.94028 1.92766 1.69896 1.99166 1.98953 1.91527 1.69969 1.96648 2.03256 1.90649 1.93718 1.80841 1.91536 1.89601 1.90010 2.01056 1.92871 1.95237 1.84485 1.82802 1.94697 1.95249 1.93293 1.93724 1.93006 1.83629 1.88961 1.91569 1.95531 1.86829 1.93559 1.82553 1.94758 1.92907 1.95230 1.84689 1.92042 1.88367 1.87356 1.95630 1.97865 1.88872 1.91063 1.92508 1.86889 1.92790 1.94106 1.93223 1.79980 1.84547 1.92149 1.93000 2.02832 1.92503 1.94188 1.85527 1.90528 1.93391 1.90218 2.17167 2.01531 2.09616 0.91926 -1.20305 3.03756 1.15811 -3.09389 -0.95264 -0.34705 1.67983 -2.49295 1.79311 -0.26160 -2.39918 -1.17161 0.95664 3.06409 -1.01737 -3.07544 1.09164 -1.39199 0.70560 2.82015 -2.99720 -0.97841 1.18879 -0.74132 1.30239 -2.87303 -0.80190 1.31515 -2.89942 -0.49160 1.36230 -2.69437 3.00558 -1.42371 0.80281 -0.06185 3.06926 2.70568 -0.44640 -1.12865 0.85007 3.11509 -0.11355 3.03898 3.09102 -0.06057 -0.38381 2.74778 -3.08931 1.07177 -0.96091 1.17852 -0.94359 -2.97626 -0.92380 -3.04591 1.20460 -1.17125 3.07431 0.89708 0.81553 -1.22210 2.88386 2.91946 0.88183 -1.29539 -1.06030 3.10143 0.96220 3.06984 0.94838 -1.19084 1.13882 -0.98264 -3.12186 -1.09799 0.96438 3.14044 0.81026 2.87263 -1.23450 3.02137 -1.19945 0.97661 0.75592 -1.30631 2.76590 -1.27590 2.94505 0.73408 2.81152 0.74928 -1.46169 -0.77796 -2.86514 1.34535 1.19015 -0.89704 -2.96973 -2.86850 1.32750 -0.74519 3.12880 1.07833 -1.10533 1.00301 -1.04747 3.05206 -1.18395 3.04876 0.86510 -1.04039 3.12209 0.93782 1.08548 -1.03522 3.06369 -3.08281 1.07967 -1.10459 -2.99295 -0.99105 1.17910 -0.91173 1.09017 -3.02286 1.25957 -3.02172 -0.85156 0.93317 -1.20552 2.98267 -1.09376 3.05074 0.95574 3.06489 0.92621 -1.16879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000023 0.009607 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.808833e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 19 20 20 14 18 13 19 16 18 15 31 17 32 18 33 20 34 11 21 28 19 21 21 35 36 12 13 15 14 19 22 18 23 17 24 16 25 17 26 20 27 29 30 1.4945 1.4572 1.4729 1.5313 1.4931 1.5165 1.4697 0.9958 1.4877 0.9933 1.3928 0.9922 1.4609 0.9947 1.4703 1.4053 1.0229 1.4643 1.3276 1.3876 1.0175 1.0168 1.5607 1.5625 1.538 1.5432 1.5576 1.1008 1.5528 1.1015 1.554 1.1004 1.5414 1.1013 1.5535 1.1057 1.5424 1.0983 1.1147 1.0996 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 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 14 13 16 15 17 18 20 11 11 21 19 21 21 35 8 8 8 12 12 13 11 11 11 14 14 19 2 2 2 11 11 18 1 1 1 12 12 17 4 4 4 11 11 16 3 3 3 15 15 17 5 5 5 14 14 16 1 1 1 3 3 6 2 2 2 9 9 12 7 7 7 17 17 29 8 8 9 1 2 3 4 5 6 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 18 19 18 31 32 33 34 21 28 28 21 35 36 36 12 13 15 13 15 15 14 19 22 19 22 22 11 18 23 18 23 23 12 17 24 17 24 24 11 16 25 16 25 25 15 17 26 17 26 26 14 16 20 16 20 20 3 6 13 6 13 13 9 12 27 12 27 27 17 29 30 29 30 30 9 10 10 109.8891 106.8408 110.9897 107.0848 109.1454 109.7479 107.0344 119.131 116.2555 121.2691 112.7992 116.206 121.4942 119.4058 109.1118 111.1656 110.4532 97.3387 114.1059 114.009 109.7329 97.3888 112.6636 116.4569 109.2321 111.0022 103.6174 109.7557 108.6358 108.8591 115.1954 110.4998 111.8667 105.6836 104.733 111.5586 111.8787 110.7511 111.0055 110.597 105.2077 108.2716 109.7685 111.9998 107.0322 110.8962 104.5705 111.5984 110.5322 111.8823 105.8091 110.0114 107.9151 107.3564 112.0873 113.3979 108.2203 109.4914 110.3041 107.0685 110.4664 111.1906 110.7069 103.1203 105.7412 110.0889 110.5824 116.2156 110.3031 111.2605 106.2963 109.169 110.8047 108.9799 124.4312 115.4576 120.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 18 18 18 14 14 14 19 19 19 13 13 13 18 18 18 16 16 16 31 31 31 32 32 32 33 33 33 34 34 34 21 21 21 28 28 28 11 11 28 28 21 21 21 19 19 35 35 36 36 8 8 8 13 13 13 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 12 12 12 13 13 13 11 11 11 19 19 19 22 22 22 11 11 11 14 14 14 22 22 22 2 2 2 11 11 11 23 23 23 1 1 1 12 12 12 24 24 24 4 4 4 11 11 11 25 25 25 3 3 3 15 15 15 26 26 26 5 5 5 14 14 14 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 14 14 18 18 18 13 13 13 19 19 19 16 16 16 18 18 18 15 15 15 17 17 17 18 18 18 20 20 20 11 11 11 11 11 11 21 21 21 21 19 19 19 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 12 17 24 3 6 13 11 18 23 9 12 27 15 17 26 1 6 13 11 16 25 14 16 20 1 3 13 17 29 30 12 13 15 12 13 15 9 10 9 10 2 12 27 8 10 8 9 8 9 14 19 22 14 19 22 14 19 22 2 18 23 2 18 23 2 18 23 4 16 25 4 16 25 4 16 25 1 17 24 1 17 24 1 17 24 2 9 27 2 9 27 2 9 27 1 3 6 1 3 6 1 3 6 5 16 20 5 16 20 5 16 20 3 17 26 3 17 26 3 17 26 5 14 20 5 14 20 5 14 20 7 29 30 7 29 30 7 29 52.6546 -68.9418 174.0348 66.3747 -177.2464 -54.5757 -19.8966 96.2325 -142.8495 102.744 -14.9757 -137.4528 -67.1394 54.8017 175.5612 -58.2874 -176.2266 62.5622 -79.758 40.4458 161.5681 -171.8716 -56.2083 67.9794 -42.8516 74.2545 -164.9932 -45.9016 75.4057 -166.0821 -28.1608 78.0474 -154.3579 172.207 -81.5848 46.0098 -3.5386 175.8888 155.0425 -25.5301 -64.6516 48.7167 178.4921 -6.5167 174.0809 177.1027 -3.4432 -22.279 157.175 -177.0069 61.4058 -55.0685 67.5312 -54.0561 -170.5304 -52.937 -174.5243 69.0014 -67.093 176.1465 51.4183 46.7269 -70.0336 165.2382 167.2686 50.508 -74.2201 -60.7349 177.6897 55.1516 175.9184 54.343 -68.1951 65.2786 -56.2968 -178.8349 -62.8978 55.2502 179.9435 46.4384 164.5865 -70.7203 173.1368 -68.7152 55.9781 43.2984 -74.8547 158.4662 -73.1137 168.7332 42.0542 161.0721 42.919 -83.7601 -44.5671 -164.1668 77.102 68.2027 -51.3969 -170.1282 -164.3536 76.0468 -42.6845 179.2562 61.7967 -63.3619 57.4611 -59.9984 174.843 -67.8604 174.6801 49.5215 -59.6358 178.8648 53.6734 62.1908 -59.3085 175.5 -176.6414 61.8592 -63.3322 -171.4748 -56.7918 67.5752 -52.2422 62.4408 -173.1922 72.1958 -173.1212 -48.7542 53.4658 -69.0777 170.8939 -62.6496 174.807 54.7786 175.5896 53.0462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.13359999999983 AuxInfo=1/0/N:20,12,15,14,16,19,13,21,17,11,18,10,9,8,7,4,5,6,2,1,3/CRV:8.3,13.2/rA:36OOOOOOONN2NCCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2s11;s1s12;s4s11;s3s15;s5s14s16;s1s3s6s13;s2s9s12;s7s17;s8s9s10;s12;s13;s14;s15;s16;s19;s8;s20;s20;s4;s5;s6;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.614583 0.000000 2.377305 3.656528 0.000000 4.476824 4.304531 2.811215 0.000000 3.656597 5.046414 3.685267 4.196283 0.000000 2.330476 2.959671 2.336219 4.443085 5.472339 0.000000 3.438414 5.803582 4.246548 6.130110 2.765293 5.369128 0.000000 4.283305 2.821395 4.180241 2.888619 4.477803 4.860735 6.471777 0.000000 4.347966 2.632540 5.408988 5.069120 5.050089 5.476067 6.500123 2.367465 0.000000 6.145663 4.253018 6.446835 4.996193 6.085515 6.866355 8.160607 2.296168 2.347447 0.000000 2.961427 2.302778 2.837178 2.410537 3.455639 3.740707 5.173851 1.448747 2.836678 3.634829 0.000000 2.453669 2.307257 3.419595 3.789734 2.966282 4.081239 4.335640 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2.544739 3.802630 4.246701 3.905019 3.251836 0.000000 2.889963 5.249555 2.982014 4.947535 2.389626 4.458605 1.413391 5.761866 6.256433 7.702477 4.380945 3.936869 4.583542 2.544294 3.891954 2.534577 1.533908 3.495227 5.082137 0.000000 4.780680 2.982317 5.250028 4.257965 5.072120 5.609367 6.937381 1.376351 1.305402 1.370885 2.443556 2.640397 3.243118 4.195502 3.660111 4.854116 4.997454 4.606189 2.444395 6.472969 0.000000 3.372096 3.303911 4.221907 4.205518 2.673933 5.149920 4.442103 2.675571 2.417392 3.781130 2.189125 1.099560 3.289354 2.158680 2.897168 3.428428 2.840063 3.820249 2.183522 4.233197 2.680927 0.000000 3.367391 2.080300 2.858898 2.874794 5.298726 2.608949 6.407623 2.695690 3.987961 4.652200 2.189518 3.282943 1.095050 3.842463 2.957701 3.490541 4.362596 2.204326 3.347793 5.432357 3.614094 4.225351 0.000000 2.060337 3.625504 3.835570 5.298424 2.733334 4.384449 2.584317 4.568993 4.047917 5.987044 3.462390 2.175721 3.727807 1.095731 3.961856 3.464083 2.196544 3.296277 2.837104 2.795641 4.712348 2.436430 4.817921 0.000000 4.263497 4.449897 3.378718 2.041547 2.578234 5.232150 5.070696 2.705986 4.377905 4.516679 2.167663 2.877431 3.466163 3.397373 1.096247 2.186379 2.803171 3.890670 4.235848 4.194065 3.748226 2.788010 3.941187 4.229248 0.000000 3.788805 5.124543 2.056502 2.638078 2.749793 4.390344 4.058909 4.602362 6.101434 6.760493 3.433794 3.986060 3.889695 3.461417 2.162186 1.096092 2.195513 3.314841 5.326480 2.746848 5.748650 4.313715 4.325541 4.339735 2.526856 0.000000 3.025857 2.219488 4.942252 5.789640 4.861637 4.513813 5.284864 3.853811 2.252636 4.583900 3.411602 2.277547 3.315286 2.822681 4.730256 4.942524 4.332460 3.775601 1.090781 5.286905 3.374425 2.787822 4.214331 2.726391 5.141358 6.020979 0.000000 5.054979 3.619311 4.519437 2.589935 5.016602 5.340086 7.173563 1.015094 3.271853 2.483936 2.136109 3.335958 3.017157 4.613574 2.644386 4.115244 4.869306 4.354662 3.770359 6.342007 2.089669 3.545566 2.947409 5.464571 2.814513 4.762096 4.855168 0.000000 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0.95593 1.20971 0.99596 0.16428 0.46928 0.14317 1.15975 0.83041 0.87231 0.75287 0.94996 0.98299 0.97770 0.15105 0.30752 0.11867 1.15901 0.83141 0.81573 0.72612 0.99935 1.18513 0.98845 0.25032 0.50520 0.18618 1.17424 0.81380 0.73194 0.42785 0.80498 0.90804 0.90541 -0.00550 -0.10284 0.01338 1.17421 0.81391 0.71878 0.60070 0.86446 0.93689 0.86399 0.08524 0.29170 0.01869 1.17433 0.81386 0.74467 0.53762 0.85697 0.95092 0.79043 0.09451 0.13422 0.06175 1.17435 0.81383 0.73202 0.62867 0.89126 0.75434 0.93104 0.08684 0.02223 0.21869 1.17431 0.81392 0.73568 0.57538 0.89312 0.88577 0.81687 0.10117 0.13353 0.11467 1.17436 0.81385 0.73312 0.63215 0.92372 0.73970 0.92009 0.11766 0.06917 0.19033 1.17437 0.81383 0.74117 0.46522 0.91891 0.72811 0.89986 0.03450 0.00955 0.03314 1.17459 0.81381 0.76866 0.39812 0.90727 0.76557 0.74307 0.16292 0.06061 0.13457 1.17466 0.81389 0.74913 0.64629 0.82121 0.67563 0.95447 0.07759 0.06907 0.15528 1.17431 0.81408 0.74110 0.60918 0.88948 0.90836 0.83019 0.10578 0.20777 0.12879 1.17436 0.81433 0.78492 0.12362 0.85055 0.81116 0.89993 0.05829 0.15811 0.14049 0.51170 0.14021 0.51326 0.17386 0.51602 0.18921 0.51947 0.22048 0.52279 0.22386 0.51479 0.22986 0.49549 0.21024 0.52336 0.28640 0.51491 0.21564 0.49643 0.15260 0.49623 0.16121 0.49163 0.14335 0.49387 0.15824 0.48828 0.17670 0.49749 0.20294 1.3970 -4.7458 7.7876 9.2261 -110.0482 -126.9672 -115.7014 2.6728 -1.7526 -5.7244 7.5241 -9.3950 1.8709 2.6728 -1.7526 -5.7244 -94.2622 -11.7755 38.9935 28.5922 -17.0729 79.8570 4.5473 -16.3155 4.6106 -17.1604 -2906.1048 -1278.6413 -974.0584 207.6532 -52.5299 -24.4525 -7.4994 46.7129 -16.9115 -649.4417 -762.6399 -418.2942 -98.3057 -20.0680 -2.7692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.13359999999983 AuxInfo=1/0/N:20,12,15,14,16,19,13,21,17,11,18,10,9,8,7,4,5,6,2,1,3/CRV:8.3,13.2/rA:36OOOOOOONN2NCCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2s11;s1s12;s4s11;s3s15;s5s14s16;s1s3s6s13;s2s9s12;s7s17;s8s9s10;s12;s13;s14;s15;s16;s19;s8;s20;s20;s4;s5;s6;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.761300 0.000000 2.409374 3.793545 0.000000 4.572439 4.444477 2.859066 0.000000 3.717954 5.119502 3.806767 4.274370 0.000000 2.327623 3.054183 2.340850 4.502287 5.544661 0.000000 3.617934 6.053695 4.455134 6.283812 2.803044 5.597561 0.000000 4.376665 2.890675 4.230837 2.929456 4.427079 4.917393 6.572789 0.000000 4.422500 2.464736 5.462542 5.162796 5.149460 5.415292 6.711807 2.418097 0.000000 6.250245 4.139027 6.537086 5.126846 6.227065 6.837043 8.386872 2.361538 2.352944 0.000000 3.020778 2.386384 2.877824 2.479126 3.425666 3.770536 5.277794 1.470350 2.878900 3.716790 0.000000 2.516492 2.419511 3.481201 3.887648 2.877689 4.129354 4.384272 2.469923 2.477346 4.095701 1.560731 0.000000 2.470825 1.472946 2.521434 3.094352 4.477262 2.432006 5.639651 2.502505 3.293215 4.451329 1.562539 2.345298 0.000000 1.494469 3.107767 2.894809 4.330642 2.426478 3.645778 3.012339 3.826296 3.883132 5.631746 2.538436 1.543177 2.827639 0.000000 3.557432 3.791214 2.439994 1.469744 2.910590 4.202866 5.017287 2.471384 4.323834 4.778240 1.537978 2.600385 2.600479 2.994386 0.000000 2.848745 4.188190 1.493095 2.475904 2.491683 3.670484 3.861946 3.807431 5.196448 6.115354 2.495572 2.968084 2.986788 2.503682 1.541422 0.000000 2.429773 4.307694 2.509442 3.856334 1.487732 4.154541 2.465212 4.304529 5.035447 6.368047 2.966842 2.560958 3.543518 1.553958 2.559728 1.553492 0.000000 1.457208 2.475260 1.516484 3.568875 4.218507 1.392817 4.684805 3.846525 4.495064 5.915076 2.534020 2.850767 1.552793 2.416328 2.957123 2.480154 2.907273 0.000000 3.001260 1.531330 4.376793 4.801246 4.405557 4.205990 5.539300 2.700117 1.464315 3.633286 2.342507 1.557621 2.412774 2.636167 3.792407 4.274879 3.975523 3.272551 0.000000 2.951288 5.424886 3.118566 5.059310 2.450359 4.582981 1.460931 5.818559 6.393353 7.880750 4.430599 3.934965 4.711778 2.568365 3.944445 2.587586 1.542449 3.653658 5.196410 0.000000 4.865851 2.898297 5.302688 4.332223 5.124460 5.588037 7.109196 1.405307 1.327602 1.387637 2.479636 2.755792 3.206281 4.277080 3.744216 4.931763 5.103126 4.604393 2.326667 6.587758 0.000000 3.453938 3.386538 4.310229 4.317960 2.586281 5.207280 4.471624 2.725530 2.627735 3.991399 2.229719 1.100800 3.363190 2.170775 2.967930 3.470408 2.865815 3.893247 2.206129 4.241673 2.836493 0.000000 3.409095 2.102322 2.910507 3.001697 5.373331 2.597013 6.610196 2.781105 3.892329 4.600196 2.262787 3.368959 1.101493 3.899441 3.044083 3.582021 4.442253 2.196002 3.289770 5.566148 3.567319 4.315393 0.000000 2.068975 3.739416 3.878563 5.402850 2.741552 4.388901 2.623830 4.660697 4.235734 6.188729 3.514588 2.204026 3.781168 1.100364 4.022991 3.477150 2.199378 3.326261 3.009071 2.749874 4.868738 2.509648 4.873465 0.000000 4.336879 4.548025 3.421911 2.054787 2.604819 5.264545 5.149490 2.686514 4.528112 4.723225 2.173458 2.915229 3.542963 3.443157 1.101281 2.204679 2.849109 3.967521 4.225143 4.246865 3.856748 2.861661 4.021301 4.321092 0.000000 3.804472 5.259199 2.069464 2.694723 2.872987 4.405155 4.141084 4.644156 6.228565 6.953113 3.469208 4.016934 3.983195 3.489335 2.189578 1.105745 2.217304 3.395304 5.367854 2.790751 5.857851 4.384174 4.419941 4.360215 2.578712 0.000000 3.123391 2.112769 4.981981 5.801473 4.852366 4.521586 5.496785 3.791412 2.116900 4.459148 3.352169 2.268015 3.223423 2.883171 4.719190 4.960970 4.392336 3.754147 1.098302 5.390703 3.265514 2.783420 4.120350 2.876274 5.141787 6.056152 0.000000 5.076309 3.570417 4.488540 2.588239 5.051651 5.258771 7.294478 1.022902 3.304373 2.602291 2.130478 3.408915 2.959541 4.644164 2.671114 4.131435 4.916640 4.304726 3.655060 6.407308 2.124500 3.666679 2.875368 5.556455 2.876525 4.809407 4.749694 0.000000 3.905355 6.275183 3.438725 5.113941 2.765241 5.223653 2.134956 6.337302 7.212460 8.481347 4.996137 4.735861 5.380739 3.523622 4.179532 2.777421 2.179673 4.339056 6.099070 1.114744 7.249559 4.960107 6.121064 3.803816 4.372168 2.520877 6.397479 6.800654 0.000000 2.575563 5.264686 2.873402 5.318596 3.413134 3.913078 2.060370 6.131046 6.615525 8.231100 4.674853 4.251980 4.584040 2.785628 4.343031 2.906110 2.189351 3.268632 5.291940 1.099646 6.886410 4.786098 5.373734 2.990725 4.873357 3.181327 5.405153 6.702978 1.802565 0.000000 4.320642 4.340286 2.337821 0.995756 4.706084 3.820007 6.329337 3.466547 5.518039 5.699555 2.798945 4.182429 2.892788 4.406632 2.002896 2.491685 3.981733 3.120406 4.975295 5.007679 4.816242 4.810716 2.629139 5.503427 2.856896 2.697314 5.910124 3.168249 5.076230 5.065367 0.000000 4.449196 5.903976 4.065260 4.284717 0.993282 6.065115 3.175648 4.944588 5.970303 6.805898 4.001897 3.740405 5.089686 3.301109 3.120380 2.643325 2.041875 4.778084 5.293161 2.690090 5.787906 3.445714 5.876411 3.673939 2.661444 2.625383 5.807692 5.416793 2.584878 3.718944 4.752955 0.000000 2.404434 3.814149 2.638507 5.188261 5.712098 0.992242 5.280893 5.745633 6.125104 7.694569 4.492110 4.636315 3.289590 3.837579 4.791614 3.966653 4.248278 1.964280 4.808532 4.333198 6.400764 5.675438 3.571036 4.422363 5.812046 4.595334 4.964740 6.139961 4.970404 3.482179 4.493237 6.208335 0.000000 4.084666 6.229099 4.847381 6.252572 2.284304 6.173087 0.994663 6.379257 6.525157 8.071121 5.213468 4.258031 5.835284 3.128325 4.916732 3.973847 2.512992 5.104688 5.510334 1.993753 6.870722 4.101714 6.831527 2.712406 4.839871 4.239212 5.524111 7.114535 2.477183 2.866059 6.453026 2.641169 5.983302 0.000000 6.792496 4.560833 7.339359 6.111888 6.903645 7.445643 8.932163 3.273497 2.514761 1.017501 4.522418 4.659309 5.134972 6.185853 5.688446 6.954035 7.067519 6.581487 3.950414 8.546101 2.051306 4.506968 5.322032 6.611449 5.632732 7.838953 4.581562 3.596326 9.217216 8.878186 6.649692 7.547471 8.282220 8.604636 0.000000 6.819916 4.881351 6.800397 4.986639 6.387592 7.353252 8.762502 2.586653 3.253881 1.016840 4.033635 4.614767 4.938057 6.128012 4.812359 6.263869 6.648831 6.384426 4.426089 8.188280 2.105649 4.416378 4.995523 6.753360 4.609769 6.980659 5.324431 2.511133 8.674329 8.612720 5.666084 6.837601 8.225854 8.390439 1.756494 0.000000 0.5242912 0.2805319 0.2680855 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= 234 234 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 11278 LenP2D= 37492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.07D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1117.19302474084 -1117.19008630956 0.002938431287 -1117.51554188442 -0.325455574861 -1117.53583209329 -0.020290208877 -1117.56306936165 -0.027237268360 -1117.56650113113 -0.003431769479 -1117.56661221989 -0.000111088761 -1117.56663571236 -0.000023492465 -1117.56649468318 0.000141029182 -1117.56649501608 -0.000000332906 -1117.56649534627 -0.000000330186 -1117.56649555617 -0.000000209902 -1117.56649560784 -0.000000051673 -1117.56649561011 -0.000000002272 -1117.56649561038 -0.000000000268 -1117.56649561037 0.000000000012 -1117.56649561040 -0.000000000030 -1117.56649561 17 1.113935680546e+03 -6.707478413379e+03 2.432495479887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.49618430e-01 -1.86714552e+00 3.06386464e+00 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 8 8 8 8 8 8 8 7 7 7 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 0.021100900 0.014774813 -0.016605990 -0.030943961 0.001230005 -0.043199792 0.024367369 0.017640495 0.010624496 -0.022650307 0.019862346 0.006361852 -0.016960658 -0.025492527 -0.009453533 -0.014897505 -0.019120904 0.011727543 0.015977344 -0.002305697 -0.032702219 0.002745421 0.006391297 0.019971090 0.011415435 0.022152321 -0.054156922 -0.021198262 -0.009626389 0.005415244 -0.004942093 -0.007233248 0.012564955 0.050619255 -0.037431507 -0.011318631 0.002117180 0.018328431 -0.005643507 -0.014651834 -0.023328592 0.011773082 0.007791246 -0.015028425 -0.006179408 -0.008958051 -0.013507461 -0.006428565 0.012853646 0.025432990 0.004713386 -0.021421557 0.029845568 -0.007266488 -0.039398620 -0.006135503 0.072431558 -0.002196919 0.009826879 0.004243644 0.004813920 0.003114005 -0.002437603 -0.000609326 -0.001180571 -0.001430576 0.000835872 0.003743780 0.000181444 0.004539330 0.000492212 -0.002295265 0.001119938 -0.011769895 -0.005455629 0.007181851 0.001455186 0.004955395 -0.003444326 0.004525597 -0.001913136 0.001986440 0.004746401 0.004337736 0.002550184 0.002426367 0.017482449 -0.001583666 0.002560492 -0.003111336 0.006806785 0.001612869 0.014974739 0.008006162 -0.007505652 0.015508334 0.019561560 0.005789061 -0.005663247 -0.005258997 -0.016884661 0.001331757 0.001869315 0.002092660 -0.005466056 0.000856930 -0.001492742 0.002129198 0.072431558 0.016940405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.62281729449 -1117.62283193314 -0.000014638651 -1117.62283118264 0.000000750497 -1117.62283237044 -0.000001187801 -1117.62283237573 -0.000000005289 -1117.62283238554 -0.000000009808 -1117.62283238616 -0.000000000624 -1117.62283238619 -0.000000000023 -1117.62283238613 0.000000000056 -1117.62283239 9 1.112770466159e+03 -6.648600005887e+03 2.403560973848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808136 -18.800572 -18.796654 -18.796614 -18.784179 -18.769792 -18.760803 -14.027173 -14.016317 -13.959685 -10.068084 -10.005435 -9.995413 -9.988158 -9.981097 -9.981012 -9.976071 -9.972382 -9.967694 -9.960918 -9.929986 -1.033104 -0.980367 -0.963674 -0.954684 -0.946311 -0.935858 -0.930426 -0.899190 -0.829777 -0.798639 -0.769708 -0.727818 -0.700491 -0.680045 -0.638346 -0.611197 -0.602937 -0.583192 -0.573741 -0.538392 -0.518175 -0.514670 -0.505598 -0.497880 -0.478353 -0.475303 -0.467236 -0.457536 -0.452728 -0.441748 -0.432724 -0.418504 -0.409823 -0.405746 -0.401243 -0.393762 -0.384942 -0.366056 -0.357642 -0.353859 -0.345175 -0.331277 -0.326516 -0.322120 -0.308562 -0.298513 -0.292676 -0.282965 -0.279187 -0.271736 -0.260210 -0.246478 -0.243074 -0.232119 -0.228277 -0.217021 -0.197107 -0.181613 -0.023060 -0.012191 0.022123 0.031859 0.035229 0.042327 0.049724 0.054281 0.066440 0.075937 0.079296 0.087360 0.098217 0.100449 0.108256 0.114332 0.116371 0.121412 0.123525 0.129026 0.135774 0.143673 0.151213 0.155961 0.169397 0.172480 0.175276 0.182043 0.185159 0.197576 0.198293 0.208481 0.212450 0.225980 0.233600 0.243397 0.246349 0.251723 0.267575 0.287965 0.297405 0.301585 0.310604 0.315132 0.322496 0.331601 0.337545 0.348452 0.352594 0.355000 0.371294 0.381825 0.382774 0.387894 0.392953 0.408940 0.419496 0.420669 0.427438 0.431897 0.452141 0.461370 0.463554 0.476775 0.489316 0.498042 0.504338 0.516000 0.528773 0.549455 0.558191 0.563594 0.582006 0.595689 0.601997 0.617317 0.634268 0.660971 0.663907 0.676764 0.698906 0.718162 0.729822 0.734647 0.759321 0.765237 0.784323 0.792017 0.796491 0.815770 0.821454 0.845457 0.855543 0.865739 0.883986 0.895619 0.900125 0.905039 0.914783 0.925162 0.930144 0.947466 0.980166 0.984501 0.991691 0.995449 1.006881 1.018524 1.026788 1.041374 1.061912 1.068985 1.077443 1.092200 1.112718 1.122261 1.128385 1.137493 1.171747 1.177770 1.199075 1.214787 1.225300 1.256689 1.267445 1.289224 1.346597 1.386703 1.410093 1.460715 1.490304 1.553707 1.566695 1.661914 1.731571 1.742932 1.796605 1.801323 1.858555 1.909812 22.349435 22.455234 22.469586 22.530392 22.560576 22.593077 22.616538 22.639366 22.645678 22.667558 22.684619 31.453924 31.556355 31.584531 41.481089 41.510288 41.516652 41.540799 41.553022 41.580700 41.587462 29.117665 29.116347 29.115755 29.115561 29.117802 29.118515 29.116929 22.045054 22.046454 22.046625 15.961785 15.959017 15.958312 15.956751 15.957194 15.957128 15.957046 15.959429 15.956270 15.957774 15.954633 2.243092 2.413979 2.407908 2.369861 2.425182 2.610802 2.688262 2.095253 1.965018 1.962949 1.829581 1.809309 1.777716 1.814151 1.683584 1.755423 1.723227 1.729264 1.600549 1.536803 1.499324 1.780118 1.598786 1.669077 1.549212 1.605804 1.484315 1.523684 1.655774 1.517577 1.438146 1.590298 1.625461 1.582541 1.649097 1.507763 1.528702 1.751653 1.836449 1.756812 1.671593 1.772963 2.018173 2.229378 2.121088 2.191742 2.272517 2.214176 2.279218 2.405364 2.197218 2.272025 2.399884 2.248852 1.928315 2.171491 1.923362 1.983322 2.023675 2.051005 1.812110 2.026788 1.883071 1.829293 1.948515 1.709985 2.325248 2.013918 1.871641 1.760276 1.530320 1.368928 1.855007 2.114453 1.679672 1.883527 1.900240 1.823804 1.895958 1.690997 1.693088 1.943993 2.378300 2.047351 1.882991 2.177370 1.983786 2.253648 2.309191 2.048857 1.887793 2.277951 2.158687 2.450029 1.855812 2.323420 2.269289 1.697840 2.050438 1.793679 1.718515 1.513569 1.867814 1.973308 1.812007 1.841499 1.920748 2.110898 1.950865 2.282636 2.091908 2.294760 2.081487 2.192626 1.912976 1.926299 2.021204 2.327870 2.301353 2.355909 2.242547 2.210586 2.353289 2.064017 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.13244 0.85921 0.94992 0.91849 1.29404 0.96253 1.14590 0.43052 0.18458 0.32577 1.13251 0.85917 0.95647 0.92095 1.26721 1.04810 1.05948 0.41497 0.27974 0.26266 1.13250 0.85916 0.95241 0.92229 1.24205 1.01682 1.12008 0.42002 0.25742 0.30821 1.13235 0.85943 0.94350 0.92881 1.27670 1.02615 1.13336 0.49252 0.24286 0.40914 1.13237 0.85940 0.94269 0.94003 1.27229 1.03207 1.12627 0.48653 0.32849 0.34471 1.13230 0.85942 0.94825 0.89457 1.12091 1.05458 1.28980 0.31938 0.30194 0.46218 1.13236 0.85946 0.94799 0.90803 1.28197 1.00507 1.14811 0.49328 0.22634 0.41400 1.15908 0.83114 0.81064 0.75250 0.94064 1.19423 0.99259 0.14682 0.46929 0.15147 1.15972 0.83040 0.87535 0.74204 0.95966 0.99389 0.98316 0.11211 0.30743 0.09640 1.15906 0.83137 0.81851 0.73827 0.97489 1.18695 0.99266 0.22883 0.51601 0.19341 1.17436 0.81386 0.72470 0.48235 0.79702 0.87472 0.89441 -0.00347 -0.07924 0.04669 1.17426 0.81398 0.71856 0.60189 0.85874 0.93245 0.85465 0.04148 0.25407 0.03601 1.17442 0.81390 0.73911 0.57169 0.84277 0.92959 0.78493 0.09601 0.12928 0.10546 1.17443 0.81382 0.73553 0.64033 0.89383 0.71437 0.94019 0.07944 0.03398 0.20002 1.17440 0.81390 0.73558 0.58649 0.87661 0.89360 0.79102 0.07324 0.20824 0.07752 1.17443 0.81387 0.73246 0.65301 0.92017 0.71525 0.91851 0.14496 0.06547 0.18447 1.17448 0.81382 0.74196 0.48942 0.91197 0.70312 0.89117 0.00982 0.00719 0.04288 1.17468 0.81380 0.77122 0.41041 0.89208 0.76093 0.73263 0.15383 0.04761 0.11730 1.17455 0.81390 0.74685 0.62820 0.84377 0.69370 0.96285 0.07985 0.06511 0.23207 1.17438 0.81411 0.73888 0.63487 0.87482 0.88076 0.83990 0.10839 0.17411 0.13437 1.17444 0.81435 0.78492 0.17791 0.83494 0.79844 0.89030 0.04455 0.15766 0.14749 0.50833 0.15795 0.51270 0.19265 0.51286 0.19780 0.51365 0.20472 0.51429 0.21208 0.51837 0.21841 0.48875 0.20905 0.51351 0.30061 0.51094 0.22866 0.47784 0.15663 0.48409 0.16643 0.47486 0.14421 0.48157 0.17001 0.48688 0.17595 0.49381 0.20009 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 O O O O O O O N N N 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 -0.203396 -0.201254 -0.230966 -0.444805 -0.464844 -0.383311 -0.416614 -0.448408 -0.060168 -0.639953 0.274616 -0.286076 -0.187160 -0.225942 -0.230600 -0.322601 0.214158 0.125507 -0.240849 -0.374597 0.174992 0.333716 0.294647 0.289340 0.281627 0.273627 0.263212 0.302198 0.185876 0.260400 0.365528 0.349481 0.380930 0.348422 0.337166 0.306102 0.00000 2.14244549e-01 -1.33430151e+00 2.03728883e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5446 -3.3915 5.1783 6.2139 -113.5775 -120.2041 -128.0077 5.9485 -2.8504 -3.9076 7.0189 0.3923 -7.4112 5.9485 -2.8504 -3.9076 -113.0882 -0.0531 -34.3512 21.7021 -15.3112 68.1445 1.6429 -1.5464 9.3310 -21.3582 -3128.0320 -1280.7584 -1265.5301 313.3609 1.2693 19.8262 -29.3705 14.2691 -6.0778 -693.3295 -785.1246 -375.9854 -122.1231 -32.2991 12.1898 0 -1117.6228324 4.394E-9 5.733E-5 5.2184032,0.2916784,-5.5100815,4.4225532,-2.1192081,-2.9051958 C01 [X(C11H15N3O7)] 0.2142445 -1.3343015 2.0372888 @ 0.000039369 -0.000061532 -0.000078291 -0.000017489 -0.000004075 -0.000051003 -0.000048997 -0.000139256 0.000046670 -0.000081962 -0.000099677 0.000046818 0.000075868 0.000152587 -0.000019265 0.000061152 -0.000066628 0.000065718 -0.000041018 -0.000003718 -0.000002305 -0.000029367 -0.000057822 0.000004933 0.000042781 0.000033947 0.000011369 0.000044614 -0.000074762 -0.000047428 0.000004679 -0.000016325 -0.000032236 0.000091637 0.000022569 0.000043483 0.000071698 0.000008417 0.000070625 -0.000008418 0.000046672 0.000031529 0.000007022 -0.000092874 0.000026965 0.000083565 0.000199241 -0.000050472 -0.000040454 -0.000219336 -0.000008893 -0.000092851 0.000155785 0.000060882 -0.000083137 -0.000000875 -0.000031105 0.000012916 0.000039862 0.000029128 -0.000076613 0.000032249 0.000033031 -0.000015083 -0.000000629 -0.000010904 -0.000006944 -0.000001249 0.000000679 0.000007079 -0.000000155 -0.000002252 -0.000054058 -0.000037107 -0.000030756 -0.000005999 -0.000025291 0.000003784 0.000023247 -0.000000258 -0.000002879 -0.000001311 0.000002846 0.000000191 -0.000015864 -0.000013845 0.000001113 0.000005157 -0.000006202 0.000006337 0.000060953 0.000161501 -0.000038606 -0.000036256 -0.000003502 -0.000014894 -0.000030174 -0.000002883 -0.000044361 0.000031996 0.000008877 0.000004663 0.000022072 0.000012386 -0.000004808 0.000000192 0.000051060 -0.000017458 286.13359999999983 AuxInfo=1/0/N:20,12,15,14,16,19,13,21,17,11,18,10,9,8,7,4,5,6,2,1,3/CRV:8.3,13.2/rA:36OOOOOOONN2NCCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2s11;s1s12;s4s11;s3s15;s5s14s16;s1s3s6s13;s2s9s12;s7s17;s8s9s10;s12;s13;s14;s15;s16;s19;s8;s20;s20;s4;s5;s6;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000107878 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H15N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.13359999999983 0 1 AuxInfo=1/0/N:20,12,15,14,16,19,13,21,17,11,18,10,9,8,7,4,5,6,2,1,3/CRV:8.3,13.2/rA:36OOOOOOONN2NCCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2s11;s1s12;s4s11;s3s15;s5s14s16;s1s3s6s13;s2s9s12;s7s17;s8s9s10;s12;s13;s14;s15;s16;s19;s8;s20;s20;s4;s5;s6;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26827.inp" -scrdir="/scratch/" chk=000107878-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000107878 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 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000069 0.020413 0.003604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.439290e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2014.6456441452 240 564 240 79 79 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 36 36 36 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 0 286.13359999999983 AuxInfo=1/0/N:20,12,15,14,16,19,13,21,17,11,18,10,9,8,7,4,5,6,2,1,3/CRV:8.3,13.2/rA:36OOOOOOONN2NCCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2s11;s1s12;s4s11;s3s15;s5s14s16;s1s3s6s13;s2s9s12;s7s17;s8s9s10;s12;s13;s14;s15;s16;s19;s8;s20;s20;s4;s5;s6;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.761301 0.000000 2.409375 3.793546 0.000000 4.572440 4.444477 2.859066 0.000000 3.717954 5.119503 3.806767 4.274370 0.000000 2.327623 3.054184 2.340850 4.502287 5.544661 0.000000 3.617934 6.053696 4.455135 6.283813 2.803044 5.597561 0.000000 4.376665 2.890675 4.230838 2.929456 4.427079 4.917394 6.572789 0.000000 4.422501 2.464737 5.462543 5.162796 5.149461 5.415292 6.711808 2.418097 0.000000 6.250245 4.139027 6.537086 5.126846 6.227065 6.837043 8.386872 2.361538 2.352944 0.000000 3.020778 2.386385 2.877824 2.479126 3.425666 3.770536 5.277794 1.470350 2.878901 3.716790 0.000000 2.516492 2.419512 3.481202 3.887649 2.877689 4.129354 4.384272 2.469923 2.477347 4.095702 1.560732 0.000000 2.470826 1.472946 2.521434 3.094353 4.477262 2.432006 5.639651 2.502505 3.293216 4.451329 1.562539 2.345299 0.000000 1.494469 3.107769 2.894810 4.330643 2.426477 3.645778 3.012339 3.826296 3.883133 5.631746 2.538436 1.543177 2.827640 0.000000 3.557432 3.791215 2.439994 1.469744 2.910589 4.202866 5.017287 2.471383 4.323835 4.778241 1.537978 2.600385 2.600479 2.994386 0.000000 2.848745 4.188190 1.493095 2.475904 2.491683 3.670484 3.861946 3.807431 5.196448 6.115353 2.495571 2.968083 2.986788 2.503681 1.541422 0.000000 2.429772 4.307694 2.509442 3.856334 1.487732 4.154540 2.465213 4.304528 5.035447 6.368047 2.966842 2.560957 3.543517 1.553958 2.559727 1.553491 0.000000 1.457209 2.475261 1.516484 3.568875 4.218508 1.392817 4.684806 3.846524 4.495064 5.915075 2.534020 2.850767 1.552792 2.416329 2.957123 2.480155 2.907273 0.000000 3.001260 1.531331 4.376794 4.801247 4.405557 4.205990 5.539301 2.700117 1.464315 3.633287 2.342507 1.557622 2.412774 2.636167 3.792407 4.274879 3.975523 3.272551 0.000000 2.951288 5.424887 3.118566 5.059311 2.450359 4.582981 1.460930 5.818559 6.393354 7.880750 4.430600 3.934965 4.711779 2.568365 3.944445 2.587587 1.542450 3.653659 5.196410 0.000000 4.865851 2.898298 5.302688 4.332223 5.124461 5.588037 7.109197 1.405307 1.327602 1.387637 2.479637 2.755793 3.206281 4.277081 3.744217 4.931763 5.103126 4.604393 2.326667 6.587759 0.000000 3.453937 3.386538 4.310229 4.317960 2.586281 5.207279 4.471624 2.725529 2.627736 3.991400 2.229719 1.100800 3.363190 2.170774 2.967930 3.470407 2.865814 3.893246 2.206129 4.241673 2.836493 0.000000 3.409095 2.102322 2.910507 3.001698 5.373331 2.597013 6.610196 2.781105 3.892329 4.600196 2.262786 3.368959 1.101492 3.899441 3.044084 3.582020 4.442252 2.196001 3.289770 5.566148 3.567319 4.315392 0.000000 2.068974 3.739416 3.878563 5.402850 2.741552 4.388900 2.623830 4.660697 4.235734 6.188729 3.514587 2.204025 3.781168 1.100363 4.022990 3.477149 2.199378 3.326261 3.009070 2.749874 4.868739 2.509648 4.873464 0.000000 4.336879 4.548024 3.421910 2.054787 2.604818 5.264545 5.149490 2.686513 4.528112 4.723225 2.173457 2.915228 3.542963 3.443157 1.101281 2.204678 2.849108 3.967521 4.225143 4.246865 3.856748 2.861661 4.021301 4.321092 0.000000 3.804472 5.259200 2.069465 2.694723 2.872987 4.405155 4.141085 4.644155 6.228565 6.953113 3.469207 4.016934 3.983196 3.489335 2.189578 1.105746 2.217304 3.395305 5.367854 2.790751 5.857851 4.384173 4.419941 4.360215 2.578712 0.000000 3.123391 2.112769 4.981981 5.801473 4.852366 4.521586 5.496785 3.791412 2.116900 4.459148 3.352169 2.268014 3.223422 2.883171 4.719190 4.960970 4.392336 3.754147 1.098301 5.390703 3.265515 2.783419 4.120350 2.876274 5.141787 6.056152 0.000000 5.076310 3.570417 4.488540 2.588239 5.051652 5.258771 7.294479 1.022902 3.304374 2.602290 2.130479 3.408916 2.959541 4.644164 2.671114 4.131435 4.916640 4.304726 3.655061 6.407309 2.124500 3.666679 2.875368 5.556455 2.876525 4.809408 4.749694 0.000000 3.905355 6.275184 3.438725 5.113942 2.765241 5.223653 2.134955 6.337302 7.212461 8.481347 4.996137 4.735861 5.380740 3.523622 4.179533 2.777422 2.179674 4.339057 6.099070 1.114744 7.249560 4.960107 6.121065 3.803816 4.372168 2.520878 6.397479 6.800655 0.000000 2.575562 5.264687 2.873402 5.318596 3.413134 3.913077 2.060370 6.131045 6.615525 8.231099 4.674853 4.251979 4.584039 2.785627 4.343030 2.906110 2.189351 3.268632 5.291939 1.099646 6.886410 4.786097 5.373733 2.990725 4.873357 3.181328 5.405153 6.702978 1.802565 0.000000 4.320642 4.340286 2.337821 0.995756 4.706084 3.820007 6.329338 3.466547 5.518040 5.699554 2.798944 4.182429 2.892788 4.406632 2.002897 2.491685 3.981732 3.120406 4.975295 5.007680 4.816242 4.810715 2.629139 5.503427 2.856896 2.697314 5.910124 3.168248 5.076230 5.065367 0.000000 4.449196 5.903976 4.065261 4.284717 0.993282 6.065115 3.175649 4.944588 5.970304 6.805899 4.001897 3.740405 5.089687 3.301109 3.120380 2.643326 2.041876 4.778085 5.293161 2.690090 5.787906 3.445714 5.876411 3.673939 2.661444 2.625383 5.807692 5.416793 2.584878 3.718944 4.752956 0.000000 2.404435 3.814149 2.638507 5.188261 5.712098 0.992242 5.280894 5.745633 6.125105 7.694569 4.492110 4.636315 3.289590 3.837579 4.791614 3.966654 4.248278 1.964281 4.808532 4.333199 6.400764 5.675438 3.571036 4.422363 5.812046 4.595335 4.964740 6.139961 4.970405 3.482179 4.493237 6.208336 0.000000 4.084665 6.229099 4.847381 6.252572 2.284304 6.173087 0.994662 6.379256 6.525158 8.071122 5.213468 4.258031 5.835284 3.128324 4.916732 3.973847 2.512993 5.104688 5.510333 1.993753 6.870722 4.101714 6.831527 2.712406 4.839871 4.239212 5.524110 7.114536 2.477183 2.866058 6.453026 2.641169 5.983302 0.000000 6.792496 4.560833 7.339359 6.111888 6.903646 7.445644 8.932164 3.273497 2.514761 1.017501 4.522418 4.659310 5.134973 6.185854 5.688447 6.954035 7.067519 6.581487 3.950415 8.546102 2.051306 4.506969 5.322032 6.611449 5.632732 7.838953 4.581562 3.596326 9.217217 8.878186 6.649692 7.547472 8.282221 8.604637 0.000000 6.819916 4.881350 6.800397 4.986639 6.387592 7.353252 8.762502 2.586653 3.253881 1.016841 4.033635 4.614767 4.938057 6.128012 4.812359 6.263868 6.648830 6.384426 4.426089 8.188280 2.105648 4.416378 4.995523 6.753360 4.609769 6.980658 5.324431 2.511133 8.674329 8.612719 5.666084 6.837601 8.225854 8.390439 1.756494 0.000000 C11H15N3O7 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 0 286.13359999999983 AuxInfo=1/0/N:20,12,15,14,16,19,13,21,17,11,18,10,9,8,7,4,5,6,2,1,3/CRV:8.3,13.2/rA:36OOOOOOONN2NCCCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2s11;s1s12;s4s11;s3s15;s5s14s16;s1s3s6s13;s2s9s12;s7s17;s8s9s10;s12;s13;s14;s15;s16;s19;s8;s20;s20;s4;s5;s6;s7;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5242912 0.2805318 0.2680854 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= 12246 NPrTT= 63321 LenC2= 11278 LenP2D= 37492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.07D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1117.26760504562 -1117.23255494891 0.035050096705 -1117.56531156743 -0.332756618518 -1117.58524861800 -0.019937050571 -1117.61904515748 -0.033796539485 -1117.62287344757 -0.003828290090 -1117.62302513737 -0.000151689797 -1117.62305047942 -0.000025342045 -1117.62305398259 -0.000003503174 -1117.62283896675 0.000215015841 -1117.62283953326 -0.000000566512 -1117.62283954451 -0.000000011246 -1117.62283982724 -0.000000282736 -1117.62283983512 -0.000000007876 -1117.62283983608 -0.000000000960 -1117.62283983629 -0.000000000212 -1117.62283983633 -0.000000000037 -1117.62283983637 -0.000000000040 -1117.62283984 18 1.112770439360e+03 -6.648599800766e+03 2.403560877424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207013. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.87D+02 5.39D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 8.14D+01 1.82D+00. 108 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.04D-01 4.02D-02. 108 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.28D-04 8.25D-04. 90 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 4.30D-08 1.36D-05. 9 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.11D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.86D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 533 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.758 8.814 136.433 -2.874 -0.545 140.322 251.235 18.000 248.548 -11.655 -0.874 278.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3813.300S Tue Aug 1 01:55:22 2017 -18.80814 -18.80057 -18.79665 -18.79661 -18.78418 -18.76979 -18.76080 -14.02718 -14.01632 -13.95969 -10.06808 -10.00544 -9.99542 -9.98815 -9.98109 -9.98102 -9.97607 -9.97238 -9.96769 -9.96092 -9.92999 -1.03310 -0.98037 -0.96367 -0.95468 -0.94631 -0.93586 -0.93043 -0.89919 -0.82978 -0.79864 -0.76971 -0.72782 -0.70049 -0.68005 -0.63835 -0.61120 -0.60294 -0.58319 -0.57374 -0.53839 -0.51818 -0.51467 -0.50560 -0.49788 -0.47835 -0.47530 -0.46724 -0.45754 -0.45273 -0.44175 -0.43273 -0.41850 -0.40982 -0.40575 -0.40124 -0.39376 -0.38494 -0.36606 -0.35764 -0.35386 -0.34517 -0.33128 -0.32652 -0.32212 -0.30856 -0.29851 -0.29268 -0.28296 -0.27919 -0.27174 -0.26021 -0.24648 -0.24307 -0.23212 -0.22828 -0.21702 -0.19711 -0.18161 -0.02306 -0.01219 0.02213 0.03186 0.03523 0.04233 0.04972 0.05428 0.06644 0.07594 0.07930 0.08736 0.09822 0.10044 0.10825 0.11433 0.11637 0.12141 0.12352 0.12903 0.13578 0.14367 0.15121 0.15596 0.16940 0.17248 0.17527 0.18204 0.18516 0.19758 0.19829 0.20848 0.21245 0.22598 0.23360 0.24340 0.24635 0.25172 0.26757 0.28795 0.29740 0.30159 0.31060 0.31512 0.32250 0.33159 0.33756 0.34845 0.35260 0.35501 0.37129 0.38182 0.38277 0.38789 0.39294 0.40893 0.41953 0.42067 0.42745 0.43189 0.45214 0.46137 0.46355 0.47676 0.48932 0.49805 0.50434 0.51600 0.52878 0.54944 0.55820 0.56362 0.58200 0.59568 0.60200 0.61732 0.63428 0.66097 0.66390 0.67675 0.69890 0.71817 0.72982 0.73465 0.75932 0.76523 0.78432 0.79202 0.79649 0.81577 0.82145 0.84546 0.85553 0.86574 0.88398 0.89562 0.90012 0.90503 0.91478 0.92516 0.93014 0.94747 0.98017 0.98450 0.99171 0.99545 1.00689 1.01852 1.02679 1.04137 1.06192 1.06898 1.07744 1.09220 1.11272 1.12227 1.12838 1.13749 1.17175 1.17778 1.19907 1.21479 1.22530 1.25669 1.26744 1.28922 1.34660 1.38670 1.41008 1.46071 1.49029 1.55371 1.56669 1.66191 1.73157 1.74293 1.79661 1.80132 1.85855 1.90981 22.34943 22.45523 22.46958 22.53039 22.56058 22.59308 22.61654 22.63937 22.64568 22.66756 22.68462 31.45392 31.55635 31.58453 41.48109 41.51029 41.51665 41.54080 41.55303 41.58070 41.58747 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 O O O O O O O N N N 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 -0.203464 -0.201176 -0.231040 -0.444837 -0.464791 -0.383323 -0.416613 -0.448386 -0.060180 -0.639948 0.274646 -0.286185 -0.187428 -0.225885 -0.230477 -0.322470 0.213853 0.125741 -0.240842 -0.374498 0.175021 0.333760 0.294686 0.289344 0.281565 0.273642 0.263217 0.302205 0.185868 0.260366 0.365520 0.349484 0.380928 0.348428 0.337166 0.306102 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 O O O O O O O N N N C C C C C C C C C C C -0.203464 -0.201176 -0.231040 -0.079317 -0.115307 -0.002395 -0.068185 -0.146181 -0.060180 0.003319 0.274646 0.047575 0.107258 0.063459 0.051088 -0.048828 0.213853 0.125741 0.022375 0.071737 0.175021 0.00000 2.28616479e-01 -1.29495640e+00 2.06105720e+00 1.70757822e+02 8.81409283e+00 1.36432756e+02 -2.87356074e+00 -5.44819830e-01 1.40321529e+02 -13.3165 -5.1694 -0.0009 -0.0008 0.0004 5.3484 80.6603 103.6735 125.7944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 80.6567 103.6715 125.7872 139.0016 158.5496 173.1427 197.4427 238.0587 248.6496 268.4232 275.4307 294.5427 299.9748 319.9784 333.4171 345.8687 351.8027 369.3021 374.4304 406.2009 436.9431 449.3452 469.5768 480.4104 483.1056 490.1563 512.7579 519.5251 526.6370 542.4273 582.1835 593.4898 616.2127 635.0596 667.1354 700.4675 712.5022 747.7760 772.0899 778.1026 821.1416 827.4920 852.0124 876.5764 886.0108 893.7400 903.3722 935.9725 955.4256 967.0243 983.6418 990.2119 998.3948 1028.6676 1035.8651 1045.3252 1066.6578 1084.3327 1096.7410 1103.7140 1115.7435 1153.7563 1162.4680 1167.9826 1191.3770 1203.7657 1216.7943 1229.3636 1244.3501 1258.7946 1273.1305 1275.8104 1287.5302 1288.8228 1304.0081 1312.2024 1321.2714 1350.1311 1357.9262 1360.5282 1367.3733 1375.7477 1379.5148 1461.9460 1466.4718 1575.4061 1626.0842 2920.4761 3031.1686 3077.9326 3079.2649 3086.3571 3095.7317 3110.5867 3111.0373 3493.7045 3505.9801 3523.2051 3527.0012 3548.2303 3553.5060 3699.4453 5.7952 5.5520 5.6523 6.1251 4.3899 3.5240 5.9192 6.4489 2.4503 4.1089 4.7628 4.1167 2.8944 3.1740 1.7348 2.4479 1.3225 3.8683 3.0858 5.2143 5.2507 3.7783 3.6436 2.3121 1.8415 2.3972 1.3593 1.5176 1.6043 3.0436 5.2060 4.1805 5.4656 5.3582 5.6035 8.3046 6.6201 5.5680 5.7477 4.2422 5.3982 6.7485 5.0897 5.0816 3.7365 2.9546 4.8445 3.6528 4.5502 4.3891 3.7833 2.6616 2.9713 2.6071 2.0481 2.8003 2.5204 2.8059 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