Gaussian 09 GINC-KIMIK2019 CBGUSER 000289147 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2777999999998 0 1 AuxInfo=1/0/N:23,16,17,12,14,13,15,7,9,8,10,21,22,18,19,20,5,6,11,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.3/rA:41S3OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s4;s5;s6;s5;s6;s1;s7;s8;s9;s10;s12s14;s13s15;s11;s11;;s18s20;s19s20;s20;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5212.inp" -scrdir="/scratch/" chk=000289147.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289147 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 22 23 23 23 2 3 11 4 5 6 24 7 9 8 10 12 25 13 26 14 27 15 28 18 19 16 29 17 30 16 31 17 32 33 34 21 35 22 36 21 22 23 37 38 39 40 41 1.7318 1.4706 1.7734 1.4385 1.5168 1.5167 1.1233 1.4013 1.4021 1.4033 1.4005 1.3982 1.0905 1.3967 1.0891 1.3971 1.0905 1.3979 1.0923 1.3954 1.3953 1.3984 1.0886 1.3993 1.0884 1.3991 1.0883 1.398 1.0882 1.0882 1.0877 1.3962 1.0946 1.3968 1.0925 1.4059 1.4058 1.4932 1.0879 1.0877 1.0984 1.0986 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 2 2 2 5 5 6 4 4 7 4 4 8 5 5 12 6 6 13 5 5 14 6 6 15 1 1 18 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 21 11 11 22 21 21 22 18 18 20 19 19 20 20 20 20 39 39 40 1 1 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 23 23 23 3 11 11 4 5 6 24 6 24 24 7 9 9 8 10 10 12 25 25 13 26 26 14 27 27 15 28 28 18 19 19 16 29 29 17 30 30 16 31 31 17 32 32 14 33 33 15 34 34 21 35 35 22 36 36 22 23 23 20 37 37 20 38 38 39 40 41 40 41 41 106.9764 93.5858 109.0823 114.7244 108.8772 106.3381 108.1108 112.6874 111.6024 108.9934 119.8996 120.2245 119.8749 119.1822 120.8652 119.9349 119.9258 120.2265 119.8454 119.8608 120.1208 120.0173 120.0296 119.4271 120.5433 119.9488 119.3953 120.6558 120.039 119.039 120.8811 120.1499 119.8113 120.0386 120.2097 119.8229 119.9674 120.0632 119.9254 120.0112 120.164 119.8004 120.0355 119.9559 120.0277 120.0164 119.8816 120.0162 120.1021 119.6566 120.2152 120.1258 119.5932 120.5361 119.8654 119.6803 120.1346 120.1778 120.0639 119.8519 120.0821 120.106 119.8522 120.0403 112.534 112.435 110.5628 106.9511 107.0393 106.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 11 2 2 3 3 1 1 1 2 2 6 6 24 24 2 2 5 5 24 24 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 1 1 19 19 1 1 18 18 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 35 35 11 11 36 36 22 22 23 23 21 21 23 23 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 11 11 11 11 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 4 4 18 19 18 19 5 6 24 7 9 7 9 7 9 8 10 8 10 8 10 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 21 35 21 35 22 36 22 36 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 39 40 41 39 40 41 40.5016 151.7014 -130.5339 51.7701 -21.1899 161.114 72.8647 -165.466 -48.5484 -117.8439 61.7899 124.4347 -55.9315 1.4139 -178.9522 -171.3215 10.2067 -52.1136 129.4145 72.3519 -106.12 179.9435 0.509 0.3084 -179.1261 -179.8292 0.2231 -0.1953 179.857 -178.5225 1.8438 -0.0362 -179.6699 178.5551 -1.3224 0.0946 -179.7828 -0.1732 179.9474 179.2635 -0.6159 -0.0172 -179.9979 179.6169 -0.3638 -0.0535 -179.8876 179.8935 0.0594 -0.0999 -179.9666 179.776 -0.0908 -176.0624 4.5143 1.5906 -177.8327 176.1869 -4.6493 -1.4891 177.6747 -0.0758 179.941 179.8033 -0.1799 0.0122 179.9623 179.9929 -0.057 0.1893 -179.8275 -179.9767 0.0065 0.0465 -179.9036 179.9129 -0.0371 -0.6742 179.8492 178.7497 -0.727 0.4732 -179.9746 -178.6963 0.856 -0.3196 179.1558 -179.339 0.1364 0.4205 -179.1309 179.4395 -0.1119 -151.8389 -30.9876 88.5254 29.1465 149.9979 -90.4891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 13571 LenP2D= 41921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.70D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00265 0.00398 0.00761 0.00978 0.01064 0.01487 0.01553 0.01770 0.01877 0.01980 0.01996 0.02052 0.02076 0.02082 0.02099 0.02099 0.02103 0.02107 0.02109 0.02112 0.02114 0.02116 0.02119 0.02124 0.02132 0.02135 0.02139 0.02182 0.02189 0.02244 0.02409 0.02679 0.05407 0.06726 0.07148 0.07312 0.09015 0.11645 0.12867 0.15344 0.15691 0.15880 0.15930 0.15943 0.15993 0.15994 0.15999 0.16002 0.16005 0.16007 0.16016 0.16031 0.16040 0.16053 0.16112 0.16966 0.17756 0.19885 0.20125 0.20655 0.21390 0.21949 0.22030 0.22101 0.22170 0.22688 0.23219 0.23297 0.23991 0.24429 0.24647 0.25097 0.26512 0.28145 0.30663 0.31023 0.31904 0.33281 0.33582 0.33752 0.33855 0.33926 0.34319 0.34536 0.34759 0.34901 0.34981 0.35000 0.35010 0.35019 0.35027 0.35042 0.35068 0.35087 0.35457 0.36270 0.37241 0.41554 0.41679 0.41744 0.41802 0.41870 0.42347 0.44748 0.45040 0.45452 0.45682 0.45703 0.45829 0.45898 0.46097 0.46153 0.46598 0.47036 0.52001 0.68390 RFO step: Lambda=-1.13275885D-07. 1 2 3 0.00161157 0.00000101 0.00000000 0.00000071 0.00000003 0.00000003 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 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 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 3.66943 3.11606 3.55694 2.80274 2.89404 2.88350 2.11061 2.68106 2.67590 2.67797 2.67582 2.66592 2.07320 2.66929 2.07347 2.67114 2.06997 2.67040 2.06968 2.65602 2.66030 2.67526 2.07096 2.67351 2.07126 2.67091 2.07115 2.67282 2.07156 2.07111 2.07129 2.66486 2.07142 2.66818 2.07101 2.68498 2.68417 2.86753 2.07181 2.07167 2.08551 2.08676 2.09262 1.82790 1.72973 1.79907 1.94048 1.84116 1.95093 1.87245 2.01142 1.87886 1.90277 2.07221 2.13047 2.08004 2.08402 2.12121 2.07767 2.10398 2.08052 2.09866 2.10535 2.08709 2.09075 2.09992 2.08962 2.09357 2.10232 2.07410 2.10661 2.07297 2.07617 2.13393 2.09505 2.09318 2.09495 2.09559 2.09216 2.09543 2.09893 2.09033 2.09392 2.09876 2.09048 2.09395 2.08844 2.09704 2.09770 2.08668 2.09739 2.09911 2.06738 2.08307 2.13272 2.06736 2.11330 2.10249 2.07028 2.10454 2.10819 2.11474 2.08414 2.08431 2.11260 2.08421 2.08637 1.95007 1.94727 1.93081 1.88754 1.87452 1.87016 -0.36782 1.48586 -1.88605 1.27196 -0.00886 -3.13404 2.31030 -1.77432 0.31073 -1.41559 1.69308 2.70678 -0.46773 0.57954 -2.59498 2.71126 -0.45655 -1.47013 1.64524 0.64418 -2.52363 3.11004 -0.02398 0.00040 -3.13362 -3.10762 0.04738 0.00090 -3.12728 3.11360 -0.02798 -0.00243 3.13918 -3.11450 0.04551 0.00097 -3.12221 -0.00207 3.13831 3.13187 -0.01094 0.00127 3.13965 -3.14034 -0.00196 -0.00054 -3.13917 3.12761 -0.01102 0.00166 -3.14010 3.12449 -0.01727 -3.13506 0.00955 -0.01045 3.13416 3.13227 -0.01829 0.00770 3.14032 0.00242 3.14082 -3.13795 0.00044 0.00137 3.14096 -3.13700 0.00258 -0.00113 -3.13952 3.13750 -0.00089 -0.00283 3.14077 3.13893 -0.00065 0.00246 -3.13797 3.14095 0.00051 0.00313 3.14085 -3.12956 0.00817 0.00781 -3.13494 -3.11347 0.02697 -0.01066 3.13481 3.11058 -0.02714 -2.74854 -0.63309 1.44712 0.41381 2.52926 -1.67372 0.00003 -0.00011 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00005 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00012 0.00007 -0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 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-0.00005 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00003 0.00004 -0.00005 0.00008 0.00005 0.00017 -0.00015 0.00000 -0.00009 0.00006 0.00000 -0.00012 0.00000 -0.00012 0.00010 -0.00005 0.00009 -0.00005 -0.00118 -0.00119 -0.00120 -0.00118 -0.00118 -0.00119 -0.00015 -0.00023 0.00000 0.00002 0.00011 0.00002 -0.00010 0.00001 0.00001 0.00010 -0.00011 -0.00001 0.00002 -0.00006 0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00003 -0.00001 0.00000 0.00007 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00007 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00036 -0.00067 0.00027 0.00005 0.00034 -0.00016 -0.00001 -0.00009 -0.00021 0.00014 -0.00010 0.00005 0.00005 -0.00004 -0.00002 0.00006 -0.00004 -0.00003 0.00007 -0.00002 -0.00001 0.00003 -0.00002 -0.00006 0.00008 -0.00003 -0.00021 0.00024 0.00002 0.00006 -0.00007 -0.00001 0.00006 -0.00005 -0.00004 0.00005 -0.00001 -0.00003 0.00005 -0.00002 -0.00001 -0.00003 0.00004 0.00005 -0.00007 0.00001 0.00005 -0.00001 -0.00004 0.00001 0.00018 -0.00019 0.00006 -0.00007 0.00001 -0.00005 0.00002 0.00003 0.00005 -0.00005 0.00000 0.00002 -0.00003 0.00001 -0.00006 -0.00005 0.00000 0.00006 0.00002 0.00004 -0.00033 -0.00016 -0.00086 -0.00073 -0.00062 -0.00048 -0.00075 -0.00073 -0.00066 -0.00065 -0.00050 -0.00064 -0.00049 -0.00060 -0.00045 -0.00116 -0.00156 -0.00090 -0.00130 -0.00113 -0.00153 0.00025 0.00006 0.00010 -0.00009 -0.00022 -0.00013 -0.00007 0.00002 -0.00039 -0.00054 0.00001 -0.00014 0.00032 0.00053 -0.00008 0.00013 -0.00006 -0.00006 0.00013 0.00013 0.00002 -0.00003 0.00017 0.00012 0.00001 -0.00003 -0.00009 -0.00013 0.00013 0.00004 -0.00009 -0.00018 0.00021 0.00008 0.00007 -0.00005 -0.00011 -0.00014 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00008 0.00006 0.00003 0.00001 0.00007 0.00005 -0.00010 -0.00008 -0.00001 0.00001 -0.00006 -0.00001 0.00007 0.00012 -0.00015 0.00003 -0.00012 0.00006 -0.00006 -0.00011 -0.00009 -0.00014 0.00017 -0.00002 0.00020 0.00001 -0.00128 -0.00129 -0.00128 -0.00132 -0.00132 -0.00131 3.66928 3.11583 3.55694 2.80276 2.89415 2.88352 2.11050 2.68107 2.67590 2.67807 2.67571 2.66591 2.07322 2.66923 2.07348 2.67115 2.06995 2.67044 2.06965 2.65604 2.66033 2.67525 2.07096 2.67358 2.07126 2.67089 2.07113 2.67278 2.07156 2.07112 2.07129 2.66487 2.07140 2.66812 2.07101 2.68495 2.68419 2.86755 2.07182 2.07167 2.08549 2.08674 2.09261 1.82826 1.72905 1.79934 1.94052 1.84149 1.95077 1.87243 2.01133 1.87865 1.90291 2.07211 2.13052 2.08009 2.08397 2.12119 2.07772 2.10394 2.08049 2.09873 2.10533 2.08708 2.09078 2.09990 2.08956 2.09364 2.10229 2.07389 2.10685 2.07298 2.07622 2.13386 2.09504 2.09324 2.09490 2.09555 2.09221 2.09542 2.09890 2.09038 2.09390 2.09875 2.09045 2.09399 2.08849 2.09697 2.09771 2.08673 2.09738 2.09907 2.06739 2.08325 2.13254 2.06741 2.11323 2.10250 2.07023 2.10456 2.10822 2.11478 2.08409 2.08431 2.11262 2.08417 2.08638 1.95002 1.94722 1.93081 1.88760 1.87455 1.87020 -0.36814 1.48569 -1.88692 1.27123 -0.00948 -3.13452 2.30955 -1.77505 0.31007 -1.41624 1.69258 2.70614 -0.46822 0.57894 -2.59543 2.71010 -0.45811 -1.47103 1.64394 0.64305 -2.52516 3.11029 -0.02392 0.00051 -3.13370 -3.10785 0.04725 0.00083 -3.12726 3.11321 -0.02851 -0.00242 3.13903 -3.11418 0.04605 0.00088 -3.12207 -0.00214 3.13824 3.13200 -0.01081 0.00129 3.13961 -3.14017 -0.00184 -0.00053 -3.13921 3.12753 -0.01115 0.00179 -3.14005 3.12439 -0.01745 -3.13484 0.00964 -0.01038 3.13410 3.13216 -0.01842 0.00773 3.14033 0.00242 3.14083 -3.13796 0.00045 0.00140 3.14096 -3.13692 0.00264 -0.00110 -3.13950 3.13757 -0.00083 -0.00293 3.14070 3.13892 -0.00065 0.00240 -3.13798 3.14102 0.00064 0.00297 3.14089 -3.12968 0.00823 0.00776 -3.13504 -3.11356 0.02683 -0.01049 3.13479 3.11078 -0.02713 -2.74983 -0.63438 1.44584 0.41249 2.52794 -1.67503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000017 0.007576 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.748194e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 22 23 23 23 2 3 11 4 5 6 24 7 9 8 10 12 25 13 26 14 27 15 28 18 19 16 29 17 30 16 31 17 32 33 34 21 35 22 36 21 22 23 37 38 39 40 41 1.9418 1.6489 1.8823 1.4831 1.5315 1.5259 1.1169 1.4188 1.416 1.4171 1.416 1.4107 1.0971 1.4125 1.0972 1.4135 1.0954 1.4131 1.0952 1.4055 1.4078 1.4157 1.0959 1.4148 1.0961 1.4134 1.096 1.4144 1.0962 1.096 1.0961 1.4102 1.0961 1.4119 1.0959 1.4208 1.4204 1.5174 1.0964 1.0963 1.1036 1.1043 1.1074 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 2 2 2 5 5 6 4 4 7 4 4 8 5 5 12 6 6 13 5 5 14 6 6 15 1 1 18 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 21 11 11 22 21 21 22 18 18 20 19 19 20 20 20 20 39 39 40 1 1 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 23 23 23 3 11 11 4 5 6 24 6 24 24 7 9 9 8 10 10 12 25 25 13 26 26 14 27 27 15 28 28 18 19 19 16 29 29 17 30 30 16 31 31 17 32 32 14 33 33 15 34 34 21 35 35 22 36 36 22 23 23 20 37 37 20 38 38 39 40 41 40 41 41 104.7311 99.106 103.0792 111.1812 105.4904 111.7799 107.2834 115.246 107.6506 109.0209 118.7289 122.067 119.1777 119.4054 121.5364 119.0415 120.5493 119.2051 120.2442 120.6275 119.5812 119.7913 120.3165 119.7266 119.9525 120.4542 118.8373 120.6999 118.7722 118.9555 122.2653 120.0377 119.9305 120.0318 120.0686 119.8721 120.0591 120.26 119.7673 119.9726 120.2499 119.7758 119.9742 119.6588 120.1516 120.1894 119.558 120.1716 120.2703 118.4523 119.3514 122.1961 118.451 121.0832 120.4638 118.6183 120.581 120.7903 121.1655 119.4125 119.4219 121.0432 119.4162 119.5402 111.731 111.5704 110.6271 108.1482 107.4022 107.1525 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 11 2 2 3 3 1 1 1 2 2 6 6 24 24 2 2 5 5 24 24 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 1 1 19 19 1 1 18 18 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 35 35 11 11 36 36 22 22 23 23 21 21 23 23 21 21 21 22 22 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 11 11 11 11 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 4 4 18 19 18 19 5 6 24 7 9 7 9 7 9 8 10 8 10 8 10 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 21 35 21 35 22 36 22 36 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 39 40 41 39 40 -21.0743 85.1333 -108.0629 72.8778 -0.5077 -179.567 132.3702 -101.6612 17.8034 -81.1073 97.0062 155.0873 -26.7992 33.2053 -148.6813 155.3437 -26.1586 -84.2324 94.2653 36.9089 -144.5934 178.1922 -1.374 0.0232 -179.543 -178.0537 2.7147 0.0516 -179.18 178.3961 -1.603 -0.1393 179.8616 -178.4476 2.6078 0.0554 -178.8892 -0.1187 179.8117 179.4429 -0.6267 0.0728 179.8886 -179.9281 -0.1123 -0.0308 -179.8615 179.1991 -0.6316 0.0951 -179.9143 179.0199 -0.9895 -179.6256 0.5473 -0.599 179.5739 179.4658 -1.0478 0.4409 179.9273 0.1389 179.9555 -179.7914 0.0252 0.0785 179.9635 -179.737 0.1481 -0.0646 -179.8812 179.7657 -0.0508 -0.162 179.9531 179.8474 -0.0375 0.1412 -179.7925 179.9631 0.0294 0.1792 179.9576 -179.3104 0.4679 0.4477 -179.6185 -178.3886 1.5451 -0.6107 179.6113 178.2231 -1.555 -157.4798 -36.2731 82.9136 23.7093 144.916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2777999999998 AuxInfo=1/0/N:23,16,17,12,14,13,15,7,9,8,10,21,22,18,19,20,5,6,11,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.3/rA:41S3OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s4;s5;s6;s5;s6;s1;s7;s8;s9;s10;s12s14;s13s15;s11;s11;;s18s20;s19s20;s20;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.731829 0.000000 1.470649 2.578628 0.000000 2.674437 1.438536 2.919652 0.000000 3.200891 2.404558 3.554974 1.516780 0.000000 3.966218 2.365830 4.256649 1.516666 2.524972 0.000000 3.735845 3.472685 3.666203 2.526538 1.401328 3.632904 0.000000 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6.988739 0.000000 6.133479 5.129394 6.340874 4.368755 5.190095 2.843341 6.513366 2.449352 5.046938 2.451775 5.297216 7.502605 1.414762 6.272781 1.414395 7.402820 0.000000 2.839901 3.856551 2.955723 4.023125 5.539188 3.879484 6.207711 4.234009 6.523294 4.190691 1.405503 7.615742 4.830740 7.876706 4.790406 8.357197 5.088117 0.000000 2.844356 3.470733 4.084065 4.360588 5.721573 4.274541 6.539227 5.224227 6.451626 3.887721 1.407769 7.837847 5.760181 7.765840 4.578801 8.383303 5.481759 2.463694 0.000000 4.697396 5.366365 5.317610 5.728315 7.227872 5.120710 8.156203 5.506526 7.898898 4.744172 2.815170 9.519482 5.552234 9.301493 4.793240 10.035659 5.212627 2.466002 2.465676 0.000000 4.153394 4.994549 4.358878 5.118966 6.649258 4.619718 7.456522 4.798596 7.478306 4.646603 2.419219 8.853458 5.004589 8.873548 4.856121 9.489638 5.035116 1.410181 2.829336 1.420829 0.000000 4.158451 4.708768 5.186083 5.389473 6.804165 4.957195 7.735549 5.688057 7.420156 4.381762 2.422660 9.046831 5.903229 8.779819 4.653245 9.515920 5.433011 2.831251 1.411941 1.420404 2.443272 0.000000 6.214527 6.796359 6.778069 7.074165 8.555156 6.275713 9.554983 6.490507 9.115674 5.766696 4.332281 10.904841 6.239279 10.523665 5.478480 11.346694 5.733666 3.854317 3.856462 1.517431 2.552472 2.554759 0.000000 2.659288 2.105099 2.161621 1.116885 2.151760 2.164860 2.641547 2.690751 3.410151 3.401218 3.486612 4.029741 4.074691 4.571430 4.574632 4.821975 4.848039 3.686277 4.581825 5.749374 4.897733 5.600360 7.121192 0.000000 3.782502 3.159533 3.273050 2.717779 2.176103 4.153652 1.097089 4.728930 3.436035 5.248385 5.334990 2.180121 6.130522 3.918315 6.539875 3.444225 6.918540 5.797980 6.334080 7.932698 7.127959 7.569638 9.375360 2.416688 0.000000 4.845125 4.112351 4.226001 2.734001 3.384144 2.178840 4.192432 1.097233 3.939589 3.436237 4.871580 5.260176 2.176980 5.062249 3.917459 5.634634 3.442083 4.501669 5.835543 6.120894 5.205322 6.388268 7.149631 2.494428 4.329263 0.000000 5.376571 3.505708 5.739212 2.794325 2.177898 2.654472 3.438421 3.385919 1.095382 2.827599 5.856941 3.921548 4.101124 2.178067 3.653177 3.442565 4.217652 6.395039 6.191411 7.470386 7.179692 7.004392 8.576923 3.760142 4.341108 3.879324 0.000000 3.935746 2.519768 4.900739 2.763936 3.578366 2.168069 4.872486 3.429378 3.607436 1.095227 3.649012 5.897374 3.919287 4.904086 2.185573 5.913608 3.448009 4.409137 3.502783 4.840035 4.936897 4.158829 5.933408 3.715505 5.276172 4.334265 2.986926 0.000000 6.126103 5.158292 5.768446 4.714247 3.448329 5.968917 2.175777 6.468561 3.922129 6.927796 7.716511 1.095906 7.757080 3.440029 8.144862 2.181314 8.515253 8.260948 8.566532 10.286935 9.557246 9.823377 11.707000 4.722088 2.510158 6.053362 5.017434 6.892669 0.000000 6.663185 5.886014 6.309873 4.717729 5.415532 3.448608 6.476894 2.176886 5.482482 3.920264 6.049744 7.426502 1.096066 6.578634 3.439694 7.475049 2.180906 5.461869 6.667878 6.191301 5.536310 6.723077 6.739164 4.776240 6.761662 2.503594 4.953891 5.015300 8.315116 0.000000 7.211393 5.366230 7.446718 4.753510 3.444868 5.037402 3.917259 5.564228 2.176586 5.323650 8.077372 3.440086 6.279384 1.096003 6.067720 2.178683 6.511322 8.685157 8.449415 9.926331 9.590440 9.383097 11.069740 5.529963 5.014309 5.745511 2.504577 5.333032 4.347362 6.930606 0.000000 6.046444 4.914318 6.794991 4.742350 5.543166 3.445981 6.943108 3.916442 5.247169 2.176507 5.129053 7.895306 3.439330 6.454871 1.096223 7.688096 2.179795 5.400175 4.770396 4.938196 5.297775 4.663716 5.438663 5.524014 7.413326 5.013673 4.284877 2.516739 8.950744 4.347749 6.586110 0.000000 7.513159 6.004746 7.466301 5.467032 3.936507 6.305270 3.441800 6.799586 3.444796 6.959928 8.832977 2.182667 7.822803 2.180996 7.963534 1.095986 8.358020 9.448202 9.438629 11.123554 10.585594 10.580590 12.429717 5.894940 4.350892 6.624595 4.347976 6.916580 2.514669 8.391558 2.512058 8.623590 0.000000 7.147347 6.194999 7.357154 5.464784 6.250515 3.939420 7.576408 3.443243 6.011684 3.445766 6.164287 8.522224 2.182125 7.167980 2.182852 8.346858 1.096079 5.863867 6.237590 5.644048 5.587152 5.978370 5.889238 5.922433 7.999088 4.347798 5.123232 4.356305 9.541756 2.514655 7.299108 2.514594 9.261630 0.000000 2.932220 4.015413 2.418048 3.915613 5.356069 3.946738 5.854490 4.077882 6.461503 4.598810 2.165020 7.258241 4.821610 7.757908 5.267993 8.107326 5.372183 1.096148 3.444394 3.470491 2.199404 3.926986 4.750003 3.294611 5.333158 4.073497 6.467104 4.943176 7.821152 5.320552 8.631834 6.028182 9.183433 6.188622 0.000000 2.970622 3.362914 4.478344 4.524855 5.702423 4.617885 6.481710 5.760132 6.347973 4.105348 2.185390 7.685938 6.368832 7.574030 4.919122 8.174052 6.008890 3.455996 1.095929 3.458707 3.925248 2.182584 4.735829 4.907241 6.341559 6.401438 6.117986 3.440350 8.404560 7.350865 8.222294 4.995036 9.185516 6.791352 4.344216 0.000000 5.009950 5.852210 4.918984 5.770231 7.277801 5.180861 8.054673 5.067973 8.110344 5.330394 3.413877 9.447556 5.119435 9.497019 5.376985 10.100655 5.277252 2.170053 3.925691 2.179721 1.096356 3.437468 2.754079 5.426935 7.697349 5.357979 7.809101 5.777085 10.129152 5.441941 10.211134 5.868743 11.192084 5.705779 2.532792 5.021603 0.000000 5.015950 5.413038 6.182457 6.191612 7.526789 5.707913 8.508290 6.501250 8.013557 4.914755 3.417276 9.766357 6.606077 9.339479 5.047823 10.143046 5.937928 3.927526 2.171610 2.180560 3.438265 1.096280 2.760096 6.523388 8.412392 7.286270 7.519595 4.558589 10.570612 7.449174 9.861351 4.817788 11.182142 6.372517 5.023211 2.506042 4.345409 0.000000 6.710702 7.295194 7.462633 7.742732 9.194484 6.994654 10.204287 7.352415 9.709129 6.335751 4.857978 11.533893 7.114020 11.099701 6.053289 11.944709 6.472990 4.629002 4.099509 2.181884 3.446828 2.699695 1.103606 7.873684 10.042398 8.069213 9.144490 6.343143 12.341568 7.678668 11.612544 5.843009 13.016335 6.596118 5.601154 4.800323 3.778962 2.475328 0.000000 6.706969 7.478958 7.065883 7.677826 9.188657 6.923981 10.111928 6.988856 9.839169 6.583286 4.855531 11.489818 6.733582 11.252353 6.308307 12.013251 6.389230 4.126786 4.600673 2.180385 2.743738 3.408727 1.104265 7.580043 9.846006 7.525797 9.354340 6.832121 12.243628 7.098985 11.845281 6.368037 13.104893 6.511187 4.864081 5.547470 2.559280 3.720280 1.787882 0.000000 6.668762 6.972525 7.189669 7.087338 8.514884 6.083864 9.616250 6.170609 8.936106 5.486292 4.819338 10.927540 5.696673 10.335649 4.943137 11.255627 5.061986 4.306214 4.374347 2.170894 3.029274 3.124762 1.107367 7.213646 9.542537 6.903661 8.297859 5.777331 11.789814 6.136974 10.799656 4.839046 12.325066 5.054773 5.143679 5.224912 3.103084 3.269328 1.781912 1.779585 0.000000 0.4066726 0.1614854 0.1312777 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= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 13864 LenP2D= 43166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.85D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 261 261 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1319.46774411359 -1319.34020339421 0.127540719378 -1319.51613169099 -0.175928296776 -1319.29154138488 0.224590306109 -1319.98057994206 -0.689038557186 -1319.99326241225 -0.012682470183 -1320.00079074973 -0.007528337486 -1320.00173006257 -0.000939312840 -1320.00182305622 -0.000092993643 -1320.00182975371 -0.000006697494 -1320.00188977247 -0.000060018762 -1320.00188771859 0.000002053879 -1320.00189050426 -0.000002785664 -1320.00189044752 0.000000056743 -1320.00189061166 -0.000000164144 -1320.00189062053 -0.000000008872 -1320.00189062089 -0.000000000354 -1320.00189062095 -0.000000000060 -1320.00189062091 0.000000000035 -1320.00189062 19 1.315908022705e+03 -7.001376064331e+03 2.410917547515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.40237615e-01 2.62331681e-01 -8.90886767e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018252387 -0.077470471 -0.131161478 0.006546444 0.042422365 -0.035447133 0.019272122 0.010976945 0.170967721 0.011229271 0.000455192 0.009558699 -0.000125193 0.006442903 0.011054068 -0.004078105 -0.004594419 0.004121038 -0.001119421 0.000834764 0.006397252 0.003473801 -0.003668220 0.003217372 -0.002332061 0.004289350 -0.006693340 -0.010613109 -0.001138772 -0.002357838 -0.024661091 0.018873789 -0.005525536 0.004042250 -0.007053734 0.007002150 0.009239547 0.001682922 0.002080902 -0.000163378 0.000430675 -0.009481383 -0.004149951 0.006019741 -0.004317179 0.005903284 -0.008779250 -0.001231132 0.003677567 0.009264118 -0.003615496 0.003109734 -0.004539477 0.015213606 0.005676895 -0.002424680 -0.012240826 -0.007039300 0.000965313 -0.001100378 -0.000455448 0.001129424 0.000142156 0.001224170 0.000682492 -0.001149707 -0.011049621 0.005482030 -0.002993286 0.004386818 -0.003633413 -0.006588056 -0.001479406 0.001579949 0.003441319 0.002464417 -0.003511653 0.002033325 -0.001002019 0.002523506 -0.002414038 0.000008806 -0.000762702 0.000481689 0.001797019 -0.003366267 0.003260417 0.004991238 0.001075407 0.000889097 0.001030365 -0.001055455 -0.005013445 -0.002944452 0.003562171 -0.002667496 0.002882556 -0.004269552 -0.001336799 0.002315117 0.004909341 -0.001883743 0.001937017 -0.001269254 0.000960106 0.001765743 -0.001152464 -0.001127830 -0.004004882 0.000719429 0.003188938 -0.001250360 0.001486403 -0.005015343 0.000306604 -0.000475839 -0.004047146 -0.002007907 -0.001030954 0.003237603 -0.000552695 0.004388346 0.000161150 0.170967721 0.022037950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1320.05100984016 -1320.05135673368 -0.000346893521 -1320.05134173401 0.000014999672 -1320.05135823094 -0.000016496933 -1320.05138634974 -0.000028118796 -1320.05138210251 0.000004247227 -1320.05138724501 -0.000005142502 -1320.05138717769 0.000000067320 -1320.05138783238 -0.000000654687 -1320.05138785073 -0.000000018354 -1320.05138785156 -0.000000000827 -1320.05138785171 -0.000000000149 -1320.05138785173 -0.000000000027 -1320.05138785 13 1.314162314731e+03 -7.012855347733e+03 2.418000089477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.217483 -18.779625 -18.766855 -9.951894 -9.945448 -9.935622 -9.931623 -9.924296 -9.922949 -9.920836 -9.911074 -9.910405 -9.904859 -9.904754 -9.904402 -9.904040 -9.902572 -9.901487 -9.900704 -9.900513 -9.899220 -9.898421 -9.898023 -7.812347 -5.832925 -5.831415 -5.825143 -0.934563 -0.888420 -0.800318 -0.775742 -0.768181 -0.728702 -0.702153 -0.694471 -0.671146 -0.670754 -0.666359 -0.663075 -0.615047 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2.436360 2.696454 2.433954 2.506142 2.129375 2.519768 2.711151 2.709112 2.744905 2.807443 3.023455 2.829425 2.815634 2.801754 2.919544 2.958230 2.993465 2.958184 2.965148 2.989333 2.992121 3.030319 3.002341 3.002298 3.026153 3.060817 3.045180 2.704674 2.981663 2.802399 2.779429 2.712188 2.974621 2.784434 2.585368 2.616728 2.632001 2.658171 2.700314 2.633978 2.723866 2.746142 2.767866 2.928743 3.367442 3.205163 3.998410 3.079213 2.964133 5.143115 13.859115 13.826757 13.858752 29.771115 57.410016 57.407159 57.405908 57.411625 57.412074 57.407361 57.407621 57.406513 57.406957 57.401914 57.385630 57.399690 57.394976 57.395853 57.397407 57.397303 57.388017 57.384581 57.380665 57.383428 105.855142 105.842117 495.403596 1.314162314731D+03 PT19454.500S 2018-04-13T21:07:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74129 1.22694 0.98300 1.00126 1.16223 0.82474 1.79317 1.80129 1.79251 0.21100 0.20974 0.21030 0.63170 0.74254 0.63389 0.43314 0.60082 0.23824 1.13276 0.85895 0.97146 0.95846 0.97151 1.24148 1.07196 0.33434 0.45578 0.41009 1.13285 0.85894 0.97930 1.02111 1.11767 1.27854 0.86090 0.47385 0.53236 0.31794 1.17438 0.81379 0.72680 0.76756 0.79859 0.84849 0.92561 0.06883 0.08810 0.23377 1.17442 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H H H H H H H H H H H H H 0.762207 -0.406787 -0.573471 -0.445917 0.496940 0.442292 -0.400457 -0.412922 -0.362497 -0.363348 -0.188801 -0.233569 -0.226130 -0.234671 -0.230978 -0.239384 -0.246086 -0.186800 -0.220309 0.454142 -0.355557 -0.376403 -0.802094 0.289847 0.250973 0.236676 0.251035 0.258704 0.225338 0.223898 0.223946 0.223081 0.226952 0.224945 0.287124 0.251642 0.238224 0.238134 0.226666 0.230106 0.243309 0.00000 -9.30387415e-01 1.28329231e+00 -6.50208818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3648 3.2618 -1.6527 4.3547 -125.4154 -133.4571 -138.7725 -9.7407 5.8327 1.7819 7.1329 -0.9087 -6.2242 -9.7407 5.8327 1.7819 57.7967 144.5149 1.8474 23.7930 40.3580 -25.4821 18.6522 64.3858 15.0075 -10.1450 -6487.9295 -3597.5922 -1019.0223 746.7492 115.9632 994.9296 143.9265 172.7845 244.2071 -1532.6080 -1225.0351 -807.3994 100.2102 110.7108 338.5555 0 -1320.0513879 9.503E-9 2.609E-5 5.3031463,-0.6756248,-4.6275216,-7.2419453,4.3364716,1.3248156 C01 [X(C20H18O2S1)] -0.9303874 1.2832923 -0.6502088 @ 0.000023273 0.000032243 0.000193507 -0.000015059 0.000014470 -0.000034076 -0.000042188 -0.000042596 -0.000090492 -0.000047219 0.000009506 -0.000019623 0.000054363 0.000002049 0.000016956 -0.000039334 0.000032919 -0.000022449 -0.000002441 -0.000002922 -0.000002400 0.000027333 0.000043011 -0.000004165 0.000007102 0.000007465 -0.000008975 0.000020367 -0.000031976 -0.000005724 0.000029096 -0.000011049 -0.000049052 0.000000755 0.000005030 0.000010413 0.000015386 -0.000024000 0.000030614 0.000009370 -0.000006888 0.000006682 0.000010150 0.000033352 0.000011576 -0.000014628 0.000019002 -0.000002737 -0.000015758 -0.000014684 -0.000032585 0.000018462 -0.000021944 -0.000003946 -0.000019810 0.000024354 0.000000558 -0.000003500 0.000006470 0.000017848 -0.000000655 0.000002020 -0.000021050 0.000015221 -0.000022171 0.000003436 -0.000018697 0.000017163 -0.000009838 0.000013524 -0.000023769 -0.000014209 -0.000004537 0.000008357 0.000012363 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AuxInfo=1/0/N:23,16,17,12,14,13,15,7,9,8,10,21,22,18,19,20,5,6,11,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.3/rA:41S3OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s4;s5;s6;s5;s6;s1;s7;s8;s9;s10;s12s14;s13s15;s11;s11;;s18s20;s19s20;s20;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000289147 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H18O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2777999999998 0 1 AuxInfo=1/0/N:23,16,17,12,14,13,15,7,9,8,10,21,22,18,19,20,5,6,11,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.3/rA:41S3OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s4;s5;s6;s5;s6;s1;s7;s8;s9;s10;s12s14;s13s15;s11;s11;;s18s20;s19s20;s20;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6939.inp" -scrdir="/scratch/" chk=000289147-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 000289147 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000073 0.070332 0.026695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.371618e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1960.6415589229 274 636 274 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 41 41 41 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 0 304.2777999999998 AuxInfo=1/0/N:23,16,17,12,14,13,15,7,9,8,10,21,22,18,19,20,5,6,11,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.3/rA:41S3OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s4;s5;s6;s5;s6;s1;s7;s8;s9;s10;s12s14;s13s15;s11;s11;;s18s20;s19s20;s20;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.941778 0.000000 1.648947 2.849193 0.000000 2.837495 1.483145 2.955045 0.000000 3.973102 2.399658 4.006503 1.531459 0.000000 3.727019 2.491477 3.910936 1.525884 2.582060 0.000000 4.279470 3.138548 4.029660 2.539093 1.418757 3.843285 0.000000 4.695171 3.767686 4.445499 2.541641 3.371037 1.417123 4.468958 0.000000 5.142564 3.328681 5.357180 2.579367 1.416024 2.999467 2.444758 3.720045 0.000000 4.200679 2.881655 4.830660 2.567783 3.485453 1.415981 4.845668 2.441606 3.524190 0.000000 1.882253 2.910368 2.768869 3.554473 5.004034 3.671660 5.682196 4.472910 5.956074 3.773037 0.000000 5.599339 4.379611 5.378131 3.845650 2.457176 5.010484 1.410743 5.562597 2.826229 5.913379 7.053004 0.000000 5.818875 4.920131 5.670685 3.847496 4.631333 2.458263 5.807047 1.412530 4.694580 2.824212 5.222941 6.815012 0.000000 6.284466 4.517826 6.434355 3.872653 2.454346 4.397309 2.821262 4.982026 1.413509 4.889808 7.276641 2.445824 5.897070 0.000000 5.425887 4.277833 5.976551 3.863849 4.715166 2.455658 6.102057 2.820228 4.540915 1.413116 4.634752 7.104943 2.444647 5.819845 0.000000 6.481322 4.950181 6.448079 4.371120 2.840522 5.237675 2.448226 5.780901 2.451360 5.935050 7.755862 1.415687 6.857524 1.413383 6.988738 0.000000 6.133478 5.129394 6.340874 4.368756 5.190095 2.843341 6.513367 2.449352 5.046938 2.451775 5.297216 7.502605 1.414762 6.272781 1.414395 7.402820 0.000000 2.839901 3.856550 2.955723 4.023125 5.539188 3.879483 6.207711 4.234009 6.523294 4.190691 1.405504 7.615741 4.830740 7.876706 4.790407 8.357197 5.088117 0.000000 2.844357 3.470733 4.084065 4.360588 5.721573 4.274541 6.539228 5.224227 6.451626 3.887721 1.407769 7.837847 5.760181 7.765841 4.578801 8.383303 5.481759 2.463694 0.000000 4.697396 5.366365 5.317611 5.728316 7.227872 5.120710 8.156204 5.506527 7.898899 4.744172 2.815171 9.519482 5.552235 9.301494 4.793241 10.035659 5.212628 2.466003 2.465677 0.000000 4.153395 4.994549 4.358878 5.118967 6.649258 4.619718 7.456523 4.798596 7.478305 4.646603 2.419220 8.853458 5.004588 8.873548 4.856121 9.489638 5.035116 1.410182 2.829337 1.420830 0.000000 4.158450 4.708768 5.186083 5.389473 6.804164 4.957195 7.735549 5.688058 7.420156 4.381762 2.422660 9.046830 5.903229 8.779819 4.653245 9.515920 5.433010 2.831251 1.411941 1.420404 2.443272 0.000000 6.214527 6.796359 6.778068 7.074165 8.555156 6.275713 9.554984 6.490507 9.115673 5.766695 4.332281 10.904840 6.239279 10.523665 5.478480 11.346693 5.733665 3.854317 3.856462 1.517430 2.552472 2.554759 0.000000 2.659288 2.105099 2.161620 1.116886 2.151760 2.164860 2.641547 2.690750 3.410151 3.401218 3.486612 4.029741 4.074691 4.571430 4.574632 4.821976 4.848039 3.686277 4.581825 5.749374 4.897733 5.600360 7.121192 0.000000 3.782502 3.159533 3.273050 2.717778 2.176103 4.153652 1.097090 4.728929 3.436034 5.248385 5.334990 2.180122 6.130522 3.918316 6.539875 3.444225 6.918540 5.797979 6.334079 7.932698 7.127959 7.569637 9.375359 2.416688 0.000000 4.845125 4.112352 4.226002 2.734002 3.384145 2.178841 4.192433 1.097233 3.939589 3.436237 4.871580 5.260176 2.176980 5.062250 3.917458 5.634634 3.442083 4.501668 5.835543 6.120894 5.205321 6.388267 7.149630 2.494428 4.329264 0.000000 5.376570 3.505709 5.739212 2.794325 2.177898 2.654472 3.438421 3.385919 1.095383 2.827599 5.856941 3.921547 4.101124 2.178067 3.653177 3.442565 4.217652 6.395039 6.191412 7.470386 7.179692 7.004391 8.576923 3.760143 4.341108 3.879324 0.000000 3.935745 2.519768 4.900739 2.763936 3.578366 2.168069 4.872487 3.429379 3.607437 1.095227 3.649012 5.897374 3.919288 4.904087 2.185574 5.913608 3.448010 4.409137 3.502783 4.840036 4.936897 4.158829 5.933408 3.715506 5.276172 4.334265 2.986926 0.000000 6.126103 5.158292 5.768446 4.714247 3.448329 5.968916 2.175776 6.468560 3.922128 6.927796 7.716510 1.095906 7.757080 3.440029 8.144862 2.181313 8.515252 8.260948 8.566532 10.286935 9.557246 9.823376 11.707000 4.722088 2.510158 6.053362 5.017434 6.892669 0.000000 6.663184 5.886014 6.309873 4.717729 5.415533 3.448608 6.476894 2.176886 5.482482 3.920264 6.049743 7.426501 1.096065 6.578634 3.439694 7.475049 2.180906 5.461869 6.667878 6.191301 5.536309 6.723076 6.739163 4.776240 6.761662 2.503594 4.953891 5.015300 8.315116 0.000000 7.211393 5.366231 7.446718 4.753510 3.444868 5.037402 3.917259 5.564228 2.176586 5.323650 8.077372 3.440086 6.279384 1.096003 6.067720 2.178683 6.511322 8.685157 8.449415 9.926332 9.590440 9.383096 11.069740 5.529963 5.014309 5.745512 2.504577 5.333032 4.347362 6.930606 0.000000 6.046444 4.914319 6.794992 4.742350 5.543167 3.445982 6.943109 3.916444 5.247169 2.176508 5.129054 7.895306 3.439331 6.454871 1.096224 7.688096 2.179795 5.400176 4.770396 4.938196 5.297776 4.663716 5.438662 5.524015 7.413326 5.013674 4.284878 2.516740 8.950744 4.347750 6.586111 0.000000 7.513159 6.004747 7.466301 5.467032 3.936507 6.305269 3.441799 6.799585 3.444796 6.959928 8.832977 2.182667 7.822803 2.180996 7.963534 1.095986 8.358019 9.448202 9.438630 11.123555 10.585594 10.580589 12.429717 5.894940 4.350892 6.624596 4.347976 6.916580 2.514669 8.391558 2.512058 8.623591 0.000000 7.147347 6.195000 7.357154 5.464785 6.250515 3.939421 7.576409 3.443244 6.011684 3.445766 6.164287 8.522224 2.182125 7.167980 2.182852 8.346858 1.096079 5.863868 6.237590 5.644049 5.587152 5.978370 5.889239 5.922434 7.999088 4.347798 5.123232 4.356306 9.541756 2.514655 7.299108 2.514595 9.261630 0.000000 2.932221 4.015413 2.418049 3.915614 5.356069 3.946737 5.854491 4.077882 6.461503 4.598810 2.165020 7.258241 4.821610 7.757908 5.267993 8.107326 5.372183 1.096147 3.444394 3.470491 2.199403 3.926985 4.750002 3.294611 5.333158 4.073497 6.467104 4.943176 7.821152 5.320552 8.631834 6.028182 9.183433 6.188622 0.000000 2.970622 3.362914 4.478344 4.524856 5.702423 4.617885 6.481710 5.760133 6.347973 4.105349 2.185389 7.685938 6.368833 7.574030 4.919123 8.174053 6.008890 3.455996 1.095929 3.458707 3.925249 2.182583 4.735828 4.907241 6.341559 6.401438 6.117986 3.440351 8.404560 7.350865 8.222295 4.995037 9.185516 6.791353 4.344215 0.000000 5.009950 5.852210 4.918984 5.770232 7.277802 5.180862 8.054674 5.067974 8.110345 5.330395 3.413878 9.447556 5.119436 9.497020 5.376985 10.100656 5.277252 2.170054 3.925692 2.179721 1.096356 3.437468 2.754079 5.426936 7.697350 5.357979 7.809102 5.777086 10.129152 5.441941 10.211134 5.868743 11.192085 5.705780 2.532792 5.021603 0.000000 5.015949 5.413038 6.182456 6.191611 7.526788 5.707913 8.508290 6.501250 8.013557 4.914754 3.417276 9.766356 6.606077 9.339479 5.047823 10.143045 5.937928 3.927527 2.171610 2.180561 3.438266 1.096280 2.760097 6.523387 8.412391 7.286270 7.519595 4.558588 10.570611 7.449173 9.861351 4.817787 11.182142 6.372518 5.023210 2.506041 4.345409 0.000000 6.710702 7.295195 7.462633 7.742733 9.194484 6.994654 10.204287 7.352416 9.709129 6.335751 4.857978 11.533893 7.114020 11.099702 6.053290 11.944709 6.472990 4.629002 4.099508 2.181883 3.446828 2.699696 1.103606 7.873685 10.042398 8.069213 9.144491 6.343143 12.341568 7.678668 11.612545 5.843009 13.016335 6.596119 5.601153 4.800322 3.778962 2.475328 0.000000 6.706970 7.478958 7.065884 7.677827 9.188658 6.923982 10.111929 6.988857 9.839169 6.583286 4.855532 11.489818 6.733582 11.252354 6.308307 12.013251 6.389230 4.126787 4.600673 2.180385 2.743739 3.408728 1.104265 7.580043 9.846006 7.525797 9.354340 6.832121 12.243628 7.098985 11.845281 6.368037 13.104893 6.511187 4.864080 5.547470 2.559280 3.720281 1.787882 0.000000 6.668762 6.972525 7.189670 7.087338 8.514885 6.083865 9.616251 6.170611 8.936107 5.486293 4.819338 10.927540 5.696673 10.335650 4.943138 11.255627 5.061987 4.306215 4.374347 2.170894 3.029274 3.124762 1.107366 7.213647 9.542538 6.903662 8.297860 5.777332 11.789814 6.136974 10.799656 4.839046 12.325066 5.054774 5.143679 5.224912 3.103084 3.269329 1.781912 1.779585 0.000000 C20H18O2S 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 0 304.2777999999998 AuxInfo=1/0/N:23,16,17,12,14,13,15,7,9,8,10,21,22,18,19,20,5,6,11,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.3/rA:41S3OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s4;s5;s6;s5;s6;s1;s7;s8;s9;s10;s12s14;s13s15;s11;s11;;s18s20;s19s20;s20;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4066726 0.1614854 0.1312777 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= 15931 NPrTT= 80736 LenC2= 13864 LenP2D= 43166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.85D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 261 261 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1319.48153572842 -1318.93310866578 0.548427062643 -1317.82246169816 1.110646967620 -1319.65757011570 -1.835108417543 -1319.91758235953 -0.260012243824 -1320.03026187701 -0.112679517484 -1320.04930735626 -0.019045479244 -1320.05069221536 -0.001384859102 -1320.05121554280 -0.000523327444 -1320.05126301704 -0.000047474237 -1320.05128134633 -0.000018329290 -1320.05128930949 -0.000007963162 -1320.05132780706 -0.000038497567 -1320.05132591975 0.000001887311 -1320.05132810265 -0.000002182908 -1320.05132862194 -0.000000519280 -1320.05132878379 -0.000000161850 -1320.05132879281 -0.000000009028 -1320.05132879335 -0.000000000541 -1320.05132879354 -0.000000000189 -1320.05132879348 0.000000000060 -1320.05132879 21 1.314162484635e+03 -7.012855409004e+03 2.418000036653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132172. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 6.49D+02 8.36D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.66D+02 3.07D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.12D+00 1.93D-01. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 7.00D-04 2.66D-03. 94 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.67D-07 3.50D-05. 10 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.78D-11 2.91D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.96D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 599 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.953 -34.612 213.927 3.432 -12.784 190.172 531.618 -86.169 427.483 6.654 -63.733 483.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4790.800S 2018-04-13T21:28:02.000+02:00 -88.21749 -18.77963 -18.76684 -9.95189 -9.94544 -9.93563 -9.93163 -9.92430 -9.92296 -9.92084 -9.91108 -9.91039 -9.90487 -9.90475 -9.90440 -9.90404 -9.90257 -9.90148 -9.90070 -9.90051 -9.89921 -9.89842 -9.89802 -7.81235 -5.83293 -5.83142 -5.82515 -0.93456 -0.88842 -0.80033 -0.77574 -0.76817 -0.72870 -0.70215 -0.69447 -0.67114 -0.67075 -0.66636 -0.66308 -0.61505 -0.59181 -0.56820 -0.54645 -0.54019 -0.53396 -0.53307 -0.50632 -0.46973 -0.46340 -0.45050 -0.44063 -0.43357 -0.41850 -0.41174 -0.40376 -0.39358 -0.39149 -0.39061 -0.38842 -0.38602 -0.37638 -0.36983 -0.36763 -0.36584 -0.35597 -0.34670 -0.33238 -0.32644 -0.32082 -0.31757 -0.31572 -0.30794 -0.30734 -0.29842 -0.29238 -0.28543 -0.24956 -0.24378 -0.24140 -0.23236 -0.22329 -0.22166 -0.21760 -0.21687 -0.20615 -0.11117 -0.05629 -0.04493 -0.03994 -0.03632 -0.03183 -0.02913 -0.02639 -0.00357 0.07784 0.08368 0.08687 0.09535 0.10082 0.10224 0.10760 0.12242 0.12599 0.13193 0.13687 0.13821 0.13906 0.14314 0.14506 0.14615 0.15293 0.15516 0.16268 0.16556 0.16942 0.17876 0.18164 0.19128 0.19656 0.20059 0.20699 0.21717 0.22561 0.23231 0.23404 0.25073 0.25219 0.25331 0.26224 0.26841 0.27215 0.27767 0.28279 0.29359 0.30051 0.30500 0.31301 0.31916 0.32273 0.32515 0.33202 0.33381 0.33957 0.34194 0.34956 0.35576 0.35869 0.36523 0.36843 0.36948 0.37276 0.37596 0.38189 0.38776 0.39140 0.39384 0.40086 0.40428 0.40510 0.41065 0.41200 0.42393 0.42893 0.43845 0.44338 0.44899 0.44921 0.45669 0.46287 0.46693 0.47135 0.48222 0.49519 0.50669 0.51279 0.51683 0.52957 0.53407 0.53989 0.55093 0.57176 0.58884 0.59446 0.60827 0.61103 0.61583 0.61968 0.63008 0.63203 0.63993 0.64740 0.64949 0.67054 0.67676 0.69178 0.70286 0.72024 0.72926 0.73063 0.73923 0.75406 0.76563 0.79180 0.81115 0.81840 0.86207 0.87355 0.88597 0.90096 0.91061 0.91666 0.92245 0.92784 0.94300 0.94939 0.95506 0.96904 0.98209 0.99768 1.01738 1.02432 1.03592 1.05154 1.05617 1.07038 1.07444 1.07817 1.10605 1.12448 1.13847 1.15185 1.16612 1.18253 1.20209 1.21437 1.25718 1.26411 1.28006 1.32951 1.34798 1.35964 1.43082 1.45544 1.47819 1.49843 1.53409 1.73644 5.06426 5.09589 5.12342 7.46426 22.27612 22.29540 22.38617 22.51540 22.54496 22.55401 22.56004 22.56461 22.57073 22.60131 22.64141 22.64471 22.65787 22.68283 22.68751 22.69209 22.72028 22.76863 22.78361 22.78872 41.41394 41.52990 191.71404 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 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.762315 -0.406812 -0.573535 -0.446020 0.496952 0.442388 -0.400533 -0.412876 -0.362350 -0.363301 -0.188881 -0.233545 -0.226088 -0.234653 -0.230933 -0.239393 -0.246100 -0.186675 -0.220157 0.454071 -0.355662 -0.376396 -0.802087 0.289803 0.250984 0.236623 0.251003 0.258601 0.225329 0.223871 0.223946 0.223058 0.226951 0.224946 0.287071 0.251576 0.238242 0.238140 0.226679 0.230120 0.243330 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 S O O C C C C C C C C C C C C C C C C C C C C 0.762315 -0.406812 -0.573535 -0.156217 0.496952 0.442388 -0.149549 -0.176253 -0.111346 -0.104700 -0.188881 -0.008216 -0.002217 -0.010707 -0.007875 -0.012442 -0.021154 0.100396 0.031418 0.454071 -0.117420 -0.138256 -0.101959 0.00000 -1.42487249e+00 8.56002429e-01 -4.14715762e-01 3.23953319e+02 -3.46119354e+01 2.13927410e+02 3.43155022e+00 -1.27836131e+01 1.90171552e+02 -6.9491 -0.0018 -0.0016 -0.0015 4.0152 5.7558 13.8186 14.6040 30.5389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1407 14.2481 30.4851 33.0197 41.6797 48.9681 55.2560 62.7265 82.9401 121.1493 158.4145 174.9510 204.0766 227.7465 257.6021 274.1273 280.4823 309.3407 343.0898 350.8123 395.4132 402.0982 404.2801 405.8284 446.7879 450.3981 479.4197 502.6051 562.0111 587.1464 595.7188 615.3151 615.9739 625.4452 655.6104 704.1941 706.3172 710.8869 749.0811 770.8228 780.8102 816.3809 828.1316 847.3621 851.5620 855.7444 857.0065 858.8502 895.6001 929.2747 937.8339 955.4246 979.2126 982.2183 987.9733 989.8510 990.5353 990.9298 994.1742 996.5099 997.5161 1025.7437 1027.1857 1047.4923 1050.4984 1078.8342 1083.7335 1117.7226 1169.8902 1171.2345 1179.6246 1183.4602 1184.8647 1189.5827 1218.7520 1219.6558 1271.7380 1295.8753 1306.5126 1333.9695 1345.8631 1377.8656 1382.7337 1389.8731 1396.7344 1399.8386 1436.7533 1442.3377 1470.9969 1475.1355 1475.9348 1480.0094 1482.3202 1589.1255 1591.9813 1594.4021 1599.5823 1609.5727 1613.1538 2886.2154 2979.0929 3061.2510 3090.7107 3115.7307 3118.6731 3123.0698 3125.5274 3126.3263 3128.4840 3136.8413 3138.0369 3146.5751 3148.7411 3149.8147 3150.3657 3161.9265 3162.6935 4.8863 5.0920 4.3753 3.8507 3.8605 1.0729 4.4719 5.1231 5.7653 4.5345 7.0666 7.2785 5.2603 4.3131 5.4516 7.6858 4.9717 5.3571 7.2756 3.6485 6.3154 2.8192 2.9830 2.9059 7.6472 4.9573 3.6401 3.1493 4.3767 5.6752 6.0287 6.4538 6.2678 6.9668 5.5700 1.7104 1.7793 3.2471 2.0408 1.9603 4.7908 1.3597 4.6657 3.6773 1.5011 1.2991 2.8034 1.4356 4.0884 1.5710 1.6524 1.3306 1.3865 1.4062 1.3628 5.8183 5.7507 1.3878 1.3298 1.3173 4.9887 2.2614 2.1212 1.6379 2.4402 1.5878 1.5884 1.2826 1.0658 1.0587 2.0849 1.2737 1.1686 1.1424 2.1889 2.8026 1.6458 1.2777 1.3335 1.2216 1.3284 4.6500 6.6606 6.0258 3.5592 1.2300 2.1903 2.1355 1.0858 1.0675 2.3903 2.2591 2.3098 6.7055 6.2287 6.0227 6.0652 5.9776 6.1125 1.0815 1.0389 1.0949 1.0999 1.0857 1.0857 1.0873 1.0875 1.0875 1.0878 1.0923 1.0921 1.0962 1.0957 1.0976 1.0954 1.1009 1.1013 0.0005 0.0006 0.0024 0.0025 0.0040 0.0015 0.0080 0.0119 0.0234 0.0392 0.1045 0.1313 0.1291 0.1318 0.2131 0.3403 0.2304 0.3020 0.5046 0.2646 0.5818 0.2686 0.2873 0.2820 0.8994 0.5925 0.4929 0.4687 0.8145 1.1527 1.2605 1.4397 1.4012 1.6057 1.4106 0.4997 0.5230 0.9668 0.6747 0.6863 1.7209 0.5339 1.8852 1.5557 0.6414 0.5605 1.2131 0.6239 1.9321 0.7993 0.8563 0.7156 0.7833 0.7993 0.7838 3.3588 3.3244 0.8029 0.7744 0.7707 2.9247 1.4019 1.3187 1.0588 1.5866 1.0888 1.0992 0.9440 0.8595 0.8556 1.7093 1.0511 0.9666 0.9525 1.9156 2.4564 1.5682 1.2642 1.3412 1.2808 1.4177 5.2014 7.5031 6.8583 4.0911 1.4201 2.6639 2.6175 1.3842 1.3686 3.0678 2.9155 2.9903 9.9770 9.3009 9.0207 9.1435 9.1242 9.3718 5.3083 5.4324 6.0452 6.1906 6.2100 6.2218 6.2481 6.2592 6.2627 6.2727 6.3328 6.3362 6.3948 6.4007 6.4158 6.4051 6.4851 6.4903 0.4427 0.5658 0.3823 0.4204 0.0396 0.4791 0.3676 0.6432 2.1570 0.3806 4.6510 4.8051 3.3405 3.4735 9.5516 1.4719 1.1962 1.4784 22.6785 6.4808 4.9148 0.3877 0.3506 0.4476 38.3603 9.2216 2.3797 54.5437 6.2116 9.0676 22.7324 0.0535 3.5399 0.6088 19.8862 56.7275 54.1835 1.9811 33.6516 65.9677 0.4943 43.3742 13.4718 22.3939 15.5808 0.3814 14.2536 5.4377 56.8263 2.8427 4.1491 1.3568 0.3427 0.0587 1.7107 0.2042 1.0334 0.6578 0.3714 0.5852 1.6645 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