Gaussian 09 GINC-KIMIK2024 CBGUSER 000272829 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:13,11,12,9,10,20,19,7,18,17,8,5,16,15,6,21,14,3,4,2,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:43OO1OO1CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8;s9;s10s11;s5;s1s2;s14;s15;s15;s16;s17;s18s19;s3s4s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10462.inp" -scrdir="/scratch/" chk=000272829.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 000272829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 6 14 14 21 43 21 6 7 13 22 8 23 9 24 25 10 26 27 11 28 29 12 30 31 12 32 33 34 35 36 37 38 15 16 17 18 21 19 39 20 40 20 41 42 1.4864 1.363 1.2094 1.3773 0.9972 1.2069 1.5442 1.5427 1.5331 1.1263 1.5285 1.1133 1.5355 1.1087 1.1071 1.5319 1.1101 1.1131 1.5358 1.1079 1.1091 1.5343 1.1077 1.1135 1.536 1.108 1.107 1.107 1.1126 1.0955 1.0951 1.0972 1.4985 1.4033 1.4006 1.4029 1.4879 1.3984 1.0919 1.3976 1.0931 1.3982 1.0907 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 6 21 6 6 6 7 7 13 1 1 1 5 5 8 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 12 12 32 10 10 10 11 11 34 5 5 5 36 36 37 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 14 43 7 13 22 13 22 22 5 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 2 15 15 16 17 17 18 21 21 19 39 39 20 40 40 20 41 41 19 42 42 4 16 16 118.2437 112.3042 111.9814 109.4984 106.8163 111.2001 109.0345 108.14 101.3622 108.9065 106.486 117.1875 111.8961 110.1058 113.4091 109.5296 110.654 108.2895 109.7127 104.8684 115.5351 108.7033 108.0658 109.8531 108.4551 105.7728 114.7085 109.611 108.5092 109.6184 108.5781 105.3912 115.1736 108.4135 108.719 109.3711 108.7477 106.0273 113.5997 108.5038 109.7601 109.1374 110.2456 105.2391 114.3287 108.6202 108.8402 109.5232 109.8062 105.3287 111.1531 112.2527 110.7457 107.5608 107.3278 107.5823 123.4411 108.9577 127.5474 121.3884 118.6642 119.9226 119.8906 122.9244 117.1829 119.9765 119.6798 120.3425 119.9586 119.7643 120.276 120.1421 119.809 120.0489 120.0986 119.7968 120.1045 119.9368 110.8454 129.1595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 6 6 43 43 7 7 7 13 13 13 22 22 22 6 6 6 13 13 13 22 22 22 6 6 6 7 7 7 22 22 22 1 1 1 5 5 5 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 2 2 14 14 17 17 14 14 16 16 15 15 21 21 15 15 18 18 15 15 39 39 16 16 40 40 17 17 41 41 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 14 14 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 5 8 23 2 15 4 16 1 8 23 1 8 23 1 8 23 9 24 25 9 24 25 9 24 25 36 37 38 36 37 38 36 37 38 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 16 17 16 17 18 21 18 21 19 39 19 39 20 40 20 40 3 4 3 4 20 41 20 41 19 42 19 42 18 42 18 42 165.757 -70.0875 48.6175 -4.608 177.8795 4.9621 -177.5647 162.8808 44.5364 -83.9951 -73.2963 168.3592 39.8278 43.579 -74.7654 156.7031 -106.5545 132.3545 17.2248 130.5819 9.491 -105.6387 11.4336 -109.6573 135.213 173.6594 -65.8186 54.4461 -62.0603 58.4617 178.7265 57.6216 178.1435 -61.5917 -49.1845 -173.1774 72.4738 65.0229 -58.97 -173.3188 -165.5956 70.4115 -43.9373 71.0781 -52.7219 -167.3294 -167.136 69.0641 -45.5435 -53.2135 -177.0135 68.379 -62.709 174.4205 59.5824 60.6807 -62.1898 -177.0279 175.8418 52.9713 -61.8668 -68.0211 170.4135 55.9103 55.7749 -65.7905 179.7063 170.424 48.8586 -65.6446 -48.4129 -171.0521 74.761 73.9455 -48.6938 -162.8806 -170.6889 66.6718 -47.515 106.1567 -131.6961 -16.4939 -132.6318 -10.4846 104.7176 -17.5106 104.6366 -140.1612 -124.5316 57.2817 58.0865 -120.1002 -176.89 2.5653 1.2742 -179.2705 177.383 -3.0128 -0.831 178.7732 -0.8671 178.7567 179.6469 -0.7293 47.4159 -135.4083 -133.115 44.0608 -0.0214 -179.9725 -179.6229 0.4259 0.0154 179.9735 -179.6064 0.3516 0.4305 -179.5274 -179.6185 0.4236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12960 LenP2D= 41217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.76D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00223 0.00323 0.00424 0.00447 0.00586 0.00699 0.00860 0.01073 0.01567 0.01740 0.01755 0.01956 0.02019 0.02055 0.02083 0.02089 0.02098 0.02113 0.02122 0.02142 0.02856 0.03209 0.03394 0.03561 0.03629 0.03925 0.04387 0.04509 0.04571 0.04618 0.04677 0.04802 0.04846 0.05337 0.05385 0.05491 0.05541 0.05682 0.06437 0.06695 0.06949 0.07379 0.07708 0.08790 0.08865 0.08873 0.09112 0.09269 0.09296 0.09443 0.12422 0.12795 0.12879 0.13884 0.14505 0.15617 0.15903 0.15924 0.15989 0.16000 0.16001 0.16005 0.16073 0.16813 0.17202 0.17741 0.19970 0.20902 0.21992 0.22682 0.23662 0.23927 0.24401 0.24531 0.24854 0.25203 0.26319 0.27145 0.27482 0.28344 0.28571 0.28707 0.29098 0.29618 0.29690 0.30363 0.30751 0.31774 0.32252 0.32320 0.32331 0.32635 0.32657 0.32740 0.32780 0.32807 0.32815 0.32866 0.32918 0.32935 0.32988 0.33430 0.33948 0.34170 0.34235 0.34459 0.34596 0.34717 0.34738 0.35204 0.37634 0.41595 0.42654 0.44707 0.45651 0.45902 0.47052 0.48267 0.48853 0.52981 0.85525 0.99733 RFO step: Lambda=-9.36774540D-09. 1 2 0.00035155 0.00000008 0.00000008 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.85990 2.63008 2.37202 2.64208 1.88050 2.36589 2.92571 2.95266 2.92701 2.09056 2.91107 2.09610 2.93283 2.09418 2.09598 2.92189 2.09213 2.09221 2.93480 2.09884 2.09717 2.93576 2.09624 2.09226 2.94126 2.09453 2.09639 2.09383 2.09165 2.08899 2.09245 2.08808 2.83589 2.69247 2.67806 2.67499 2.83127 2.66659 2.06618 2.66695 2.06857 2.67065 2.06948 2.06924 2.04345 1.90305 1.96327 1.90926 1.88076 1.93438 1.89293 1.88057 1.83658 1.88798 1.86006 2.07724 1.90766 1.88311 2.02485 1.87913 1.92628 1.86566 1.91908 1.83803 2.05768 1.87616 1.86563 1.91588 1.89108 1.84584 2.06999 1.88637 1.87766 1.88615 1.88172 1.85056 2.04751 1.85924 1.90434 1.88675 1.90305 1.85312 2.01811 1.86211 1.91684 1.89759 1.91774 1.84243 2.01609 1.86860 1.92316 1.90415 1.90367 1.83968 1.93322 1.93364 1.94515 1.88074 1.88493 1.88386 2.16167 1.94186 2.17853 2.11189 2.08481 2.08073 2.08909 2.16163 2.03178 2.10702 2.07009 2.10594 2.10474 2.07133 2.10705 2.09297 2.09211 2.09799 2.09077 2.09225 2.10015 2.13615 1.95735 2.18546 2.56280 -1.48279 0.53815 -0.02231 -3.11503 0.14893 -3.08656 2.89938 0.78099 -1.39212 -1.22614 2.93865 0.76554 0.81377 -1.30462 2.80545 -1.76680 2.42796 0.43047 2.37277 0.28434 -1.71315 0.31172 -1.77671 2.50899 3.02980 -1.16721 0.93076 -1.07878 1.00740 3.10536 0.98977 3.07595 -1.10927 -0.99578 3.11230 1.13724 1.09656 -1.07854 -3.05360 -3.00164 1.10644 -0.86862 1.18008 -0.97263 -2.96387 -3.00738 1.12309 -0.86815 -1.02082 3.10965 1.11841 -1.12016 3.04769 1.05406 1.03514 -1.08020 -3.07383 3.04302 0.92769 -1.06595 -1.14575 3.02499 1.03626 1.00707 -1.10537 -3.09410 3.00023 0.88779 -1.10094 -0.75591 -2.88030 1.41079 1.34503 -0.77936 -2.77145 -2.93077 1.22802 -0.76407 1.73558 -2.44240 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0.00002 0.00007 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00006 0.00003 -0.00001 0.00006 0.00000 -0.00001 -0.00003 0.00007 -0.00004 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00004 -0.00006 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00045 -0.00038 -0.00047 0.00004 0.00003 -0.00017 -0.00011 -0.00009 -0.00003 -0.00009 -0.00019 -0.00013 -0.00019 -0.00015 -0.00010 -0.00016 0.00012 0.00014 0.00019 0.00020 0.00022 0.00027 0.00019 0.00021 0.00026 -0.00003 -0.00002 0.00000 -0.00017 -0.00016 -0.00014 -0.00012 -0.00011 -0.00009 -0.00011 -0.00003 -0.00002 0.00000 0.00007 0.00008 0.00004 0.00011 0.00012 -0.00007 -0.00008 -0.00005 -0.00007 -0.00009 -0.00005 -0.00009 -0.00011 -0.00007 0.00000 0.00000 -0.00002 -0.00009 -0.00008 -0.00011 -0.00006 -0.00006 -0.00008 0.00012 0.00006 0.00006 0.00014 0.00007 0.00008 0.00013 0.00006 0.00007 -0.00010 -0.00016 -0.00016 -0.00012 -0.00019 -0.00018 -0.00007 -0.00014 -0.00013 0.00001 0.00010 0.00009 0.00005 0.00014 0.00013 0.00007 0.00016 0.00015 0.00047 0.00049 0.00046 0.00048 -0.00005 -0.00006 -0.00007 -0.00008 0.00000 -0.00003 0.00002 -0.00002 0.00007 0.00005 0.00008 0.00006 -0.00059 -0.00053 -0.00060 -0.00054 0.00003 -0.00002 0.00006 0.00001 -0.00002 -0.00005 0.00000 -0.00003 -0.00002 0.00000 0.00003 0.00005 2.85999 2.63002 2.37204 2.64212 1.88050 2.36593 2.92568 2.95267 2.92704 2.09054 2.91104 2.09609 2.93287 2.09418 2.09600 2.92192 2.09212 2.09222 2.93481 2.09884 2.09717 2.93579 2.09625 2.09225 2.94131 2.09452 2.09639 2.09382 2.09162 2.08900 2.09246 2.08809 2.83599 2.69247 2.67808 2.67502 2.83126 2.66662 2.06618 2.66696 2.06858 2.67067 2.06949 2.06925 2.04335 1.90304 1.96317 1.90927 1.88083 1.93435 1.89299 1.88056 1.83672 1.88782 1.85999 2.07730 1.90765 1.88312 2.02498 1.87910 1.92621 1.86560 1.91911 1.83803 2.05774 1.87609 1.86563 1.91583 1.89111 1.84586 2.07006 1.88635 1.87762 1.88614 1.88172 1.85056 2.04746 1.85924 1.90435 1.88678 1.90306 1.85314 2.01805 1.86214 1.91683 1.89765 1.91774 1.84242 2.01606 1.86867 1.92312 1.90418 1.90367 1.83966 1.93319 1.93365 1.94516 1.88076 1.88492 1.88386 2.16168 1.94191 2.17847 2.11191 2.08478 2.08073 2.08908 2.16164 2.03178 2.10704 2.07009 2.10594 2.10475 2.07131 2.10706 2.09296 2.09212 2.09799 2.09076 2.09225 2.10016 2.13617 1.95734 2.18546 2.56235 -1.48317 0.53768 -0.02227 -3.11500 0.14876 -3.08667 2.89930 0.78095 -1.39222 -1.22633 2.93852 0.76535 0.81362 -1.30472 2.80529 -1.76668 2.42810 0.43066 2.37297 0.28456 -1.71288 0.31191 -1.77650 2.50925 3.02977 -1.16723 0.93076 -1.07895 1.00724 3.10522 0.98966 3.07584 -1.10936 -0.99588 3.11227 1.13722 1.09656 -1.07848 -3.05352 -3.00160 1.10655 -0.86850 1.18002 -0.97272 -2.96392 -3.00745 1.12300 -0.86820 -1.02091 3.10954 1.11834 -1.12016 3.04770 1.05404 1.03505 -1.08028 -3.07394 3.04296 0.92763 -1.06603 -1.14563 3.02505 1.03632 1.00721 -1.10530 -3.09402 3.00036 0.88785 -1.10087 -0.75601 -2.88047 1.41064 1.34491 -0.77955 -2.77163 -2.93084 1.22788 -0.76420 1.73559 -2.44230 -0.44117 -2.45435 -0.34906 1.65206 -0.44589 1.65940 -2.62266 -2.70574 0.55191 0.48529 -2.54025 -2.97732 0.20529 0.04849 -3.05209 3.00278 -0.12214 -0.02485 3.13342 -0.03547 3.11784 3.06809 -0.06178 0.78950 -2.44909 -2.31231 0.73229 -0.01242 -3.13796 3.11215 -0.01339 -0.00194 -3.13675 3.12769 -0.00711 0.02595 -3.12246 -3.13175 0.00302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001605 0.000352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.726526e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 6 14 14 21 43 21 6 7 13 22 8 23 9 24 25 10 26 27 11 28 29 12 30 31 12 32 33 34 35 36 37 38 15 16 17 18 21 19 39 20 40 20 41 42 1.5134 1.3918 1.2552 1.3981 0.9951 1.252 1.5482 1.5625 1.5489 1.1063 1.5405 1.1092 1.552 1.1082 1.1091 1.5462 1.1071 1.1071 1.553 1.1107 1.1098 1.5535 1.1093 1.1072 1.5564 1.1084 1.1094 1.108 1.1069 1.1054 1.1073 1.105 1.5007 1.4248 1.4172 1.4155 1.4982 1.4111 1.0934 1.4113 1.0946 1.4132 1.0951 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 6 21 6 6 6 7 7 13 1 1 1 5 5 8 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 12 12 32 10 10 10 11 11 34 5 5 5 36 36 37 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 14 43 7 13 22 13 22 22 5 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 2 15 15 16 17 17 18 21 21 19 39 39 20 40 40 20 41 41 19 42 42 4 16 16 117.0811 109.0368 112.4873 109.3925 107.7595 110.8317 108.457 107.7488 105.228 108.1731 106.5735 119.0172 109.3011 107.894 116.0153 107.666 110.3676 106.8947 109.9555 105.3116 117.8965 107.4962 106.893 109.7717 108.351 105.759 118.6016 108.0808 107.5822 108.0686 107.8146 106.0293 117.3137 106.5268 109.1108 108.1029 109.0367 106.1757 115.629 106.6912 109.8269 108.7238 109.8783 105.5637 115.5133 107.0628 110.1888 109.0999 109.0723 105.4059 110.7655 110.7892 111.4487 107.7587 107.9986 107.9371 123.8545 111.2607 124.8203 121.0021 119.4509 119.2169 119.6963 123.8525 116.4124 120.7236 118.6076 120.6617 120.5926 118.6787 120.7253 119.9185 119.8694 120.2057 119.792 119.8769 120.3299 122.3925 112.148 125.2175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 6 6 43 43 7 7 7 13 13 13 22 22 22 6 6 6 13 13 13 22 22 22 6 6 6 7 7 7 22 22 22 1 1 1 5 5 5 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 2 2 14 14 17 17 14 14 16 16 15 15 21 21 15 15 18 18 15 15 39 39 16 16 40 40 17 17 41 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 14 14 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 5 8 23 2 15 4 16 1 8 23 1 8 23 1 8 23 9 24 25 9 24 25 9 24 25 36 37 38 36 37 38 36 37 38 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 16 17 16 17 18 21 18 21 19 39 19 39 20 40 20 40 3 4 3 4 20 41 20 41 19 42 19 42 18 42 18 146.8373 -84.9577 30.8339 -1.2785 -178.4782 8.5331 -176.8467 166.1224 44.7473 -79.7628 -70.2526 168.3724 43.8622 46.6256 -74.7495 160.7403 -101.23 139.1117 24.6642 135.9497 16.2914 -98.1561 17.8603 -101.798 143.7545 173.5947 -66.876 53.3285 -61.8095 57.7198 177.9242 56.7098 176.2391 -63.5565 -57.054 178.3215 65.1592 62.8285 -61.796 -174.9584 -171.9813 63.3941 -49.7682 67.6138 -55.7278 -169.8172 -172.3101 64.3483 -49.7411 -58.4887 178.1697 64.0803 -64.1802 174.6199 60.393 59.3091 -61.8908 -176.1177 174.3524 53.1526 -61.0743 -65.6468 173.3193 59.3734 57.7009 -63.333 -177.2789 171.9006 50.8667 -63.0792 -43.3105 -165.0293 80.8326 77.0647 -44.6541 -158.7922 -167.9209 70.3603 -43.7778 99.4416 -139.9392 -25.2824 -140.6271 -20.0079 94.6489 -25.5521 95.0671 -150.2761 -155.0543 31.5938 27.7784 -145.5734 -170.5851 11.7656 2.782 -174.8672 172.0465 -6.996 -1.425 179.5326 -2.0362 178.6363 175.784 -3.5434 45.2689 -140.2921 -132.4511 41.9879 -0.7134 -179.7907 178.3093 -0.7679 -0.1099 -179.7193 179.2036 -0.4057 1.4884 -178.904 -179.4375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:13,11,12,9,10,20,19,7,18,17,8,5,16,15,6,21,14,3,4,2,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:43OO1OO1CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8;s9;s10s11;s5;s1s2;s14;s15;s15;s16;s17;s18s19;s3s4s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266555 0.000000 3.478436 3.097974 0.000000 5.102604 3.972151 2.238894 0.000000 2.344922 4.181569 5.412752 7.306064 0.000000 1.486443 2.750887 4.252808 6.039547 1.544245 0.000000 3.739610 5.292745 6.404236 8.416141 1.542656 2.558876 0.000000 2.453224 3.072490 3.743876 5.708605 2.622602 1.528523 3.012462 0.000000 4.519939 6.231654 6.654102 8.820198 2.572887 3.555689 1.535506 3.553544 0.000000 2.911855 3.878405 3.245987 5.451106 3.251453 2.588813 3.645575 1.531932 3.574218 0.000000 4.494868 5.974721 5.795421 8.017854 3.233554 3.646658 2.586117 3.041445 1.535813 2.579763 0.000000 3.562827 5.112978 4.469919 6.704994 3.088875 3.187411 3.202450 2.588567 2.570346 1.534347 1.535960 0.000000 2.918675 4.608480 6.358420 7.998470 1.533134 2.513100 2.537882 3.920830 3.738692 4.689661 4.683138 4.561525 0.000000 1.362972 1.209439 2.851632 4.018874 3.631832 2.446362 4.948892 3.041329 5.770136 3.534869 5.572281 4.545322 4.044170 0.000000 2.330274 2.432515 2.916110 3.593016 4.624571 3.735114 6.063191 4.333041 6.733610 4.435644 6.512216 5.277463 4.867558 1.498485 0.000000 3.462332 3.152728 2.359876 2.436859 5.763958 4.783542 7.119965 5.020679 7.619008 4.837521 7.153269 5.783979 6.186916 2.530831 1.403286 0.000000 2.878851 3.473425 4.249398 4.800901 4.828356 4.308110 6.360924 5.240376 7.084981 5.385088 7.118527 5.946952 4.683043 2.494120 1.400608 2.427296 0.000000 4.630902 4.479126 3.502617 3.018618 6.861228 6.039080 8.273391 6.357002 8.707546 6.050642 8.272221 6.840531 7.151132 3.812357 2.428917 1.402934 2.801228 0.000000 4.206933 4.707697 4.968545 5.117052 6.090580 5.664426 7.623695 6.525110 8.236569 6.488215 8.233436 6.969633 5.894889 3.784124 2.423686 2.799348 1.398356 2.422391 0.000000 4.927053 5.113450 4.669810 4.384514 6.998360 6.406017 8.492169 7.004004 8.981699 6.776566 8.757491 7.370021 7.024447 4.297658 2.800243 2.424822 2.423582 1.397593 1.398155 0.000000 3.976322 3.205722 1.377282 1.206918 6.189057 5.005043 7.352809 4.796553 7.752733 4.509425 7.032753 5.685702 6.881271 2.993136 2.540193 1.487853 3.812737 2.467605 4.285947 3.762247 0.000000 2.384950 4.535834 5.161961 7.134612 1.126273 2.158594 2.186681 2.972815 2.555129 3.049436 3.033070 2.557516 2.166608 3.743714 4.445803 5.477257 4.590403 6.455871 5.715672 6.556090 5.965883 0.000000 2.094776 2.543162 4.793586 6.306827 2.215015 1.113267 3.039692 2.178451 4.303360 3.523629 4.533571 4.247292 2.639934 2.622235 4.025047 5.142020 4.547594 6.414824 5.945238 6.750203 5.371839 3.081780 0.000000 4.489023 6.037658 7.408233 9.357707 2.180008 3.371213 1.108675 4.039180 2.157641 4.746970 3.506565 4.233182 2.505645 5.699867 6.778044 7.932988 6.901084 9.039743 8.143774 9.130386 8.280851 2.859190 3.620825 0.000000 3.985549 5.093216 6.366643 8.322038 2.193270 2.568262 1.107149 2.685291 2.174951 3.615624 2.792580 3.522432 3.178504 5.002635 6.289564 7.290854 6.760360 8.543823 8.089849 8.893282 7.349037 3.010779 2.803338 1.756381 0.000000 3.408551 3.967945 4.754637 6.699555 2.865639 2.158007 2.661009 1.110120 3.171198 2.175841 2.717229 2.856620 4.177535 4.068883 5.411171 6.125853 6.258153 7.466698 7.568891 8.098432 5.848247 3.393829 2.569366 3.642630 2.010829 0.000000 2.783686 2.488692 3.334198 5.049742 3.542197 2.151923 4.013982 1.113149 4.644725 2.159991 4.053297 3.521954 4.647392 2.847036 4.194388 4.727889 5.281035 6.120086 6.550832 6.906189 4.291523 3.946277 2.389747 4.976411 3.533843 1.772927 0.000000 4.663798 6.633632 6.903622 9.058978 2.766807 3.992710 2.174216 4.218473 1.107915 4.027918 2.174581 2.789610 3.719212 5.988569 6.747869 7.644205 6.926711 8.603139 7.964494 8.744889 7.934926 2.378995 4.824046 2.549212 3.090331 4.061471 5.331498 0.000000 5.563358 7.168249 7.660001 9.831364 3.502571 4.483948 2.160821 4.403422 1.109098 4.496863 2.161988 3.503555 4.490792 6.792277 7.811530 8.704941 8.155143 9.810622 9.318580 10.085887 8.791953 3.612560 5.095805 2.379286 2.548911 3.801222 5.443107 1.763471 0.000000 3.899951 4.434371 3.381431 5.498640 4.263002 3.513862 4.429143 2.155400 4.209295 1.107671 2.943737 2.169928 5.723537 4.297810 5.184666 5.364410 6.265935 6.574996 7.320396 7.456288 4.737458 4.118887 4.309542 5.535712 4.213151 2.504618 2.423738 4.772915 4.977572 0.000000 2.558191 3.484652 2.317166 4.545706 3.614704 2.834575 4.374887 2.163706 4.391399 1.113514 3.515516 2.166189 4.878334 2.953060 3.569256 3.817678 4.580429 4.979547 5.577103 5.747354 3.537070 3.242732 3.760859 5.432126 4.470255 3.088352 2.490396 4.644515 5.398132 1.774239 0.000000 5.495207 7.000862 6.501101 8.735616 4.244072 4.738925 3.512473 4.074046 2.160193 3.382331 1.107978 2.168552 5.636558 6.563156 7.405538 7.950136 7.999050 9.000331 9.034240 9.495492 7.780242 3.907942 5.641220 4.288057 3.756383 3.725678 5.030616 2.529590 2.403526 3.530722 4.249362 0.000000 4.736366 5.836288 5.807843 7.969832 3.605339 3.683156 2.813262 2.766121 2.175737 2.602334 1.107026 2.182080 5.064883 5.658487 6.763062 7.368529 7.510759 8.586842 8.700817 9.186213 7.079068 3.693638 4.400714 3.749211 2.564382 2.127347 3.624681 3.091417 2.531880 2.677704 3.691210 1.760091 0.000000 4.385795 5.859273 4.624690 6.829227 4.139064 4.217898 4.240757 3.513522 3.372967 2.159695 2.172793 1.106988 5.563615 5.248437 5.778102 6.067096 6.474223 7.002429 7.348010 7.588913 5.871458 3.462338 5.288151 5.229099 4.573030 3.801515 4.305297 3.423336 4.177744 2.414783 2.525740 2.277161 2.820356 0.000000 3.112172 5.033292 4.616168 6.781474 2.581564 3.003571 3.048233 2.956664 2.577025 2.166703 2.180617 1.112584 3.884146 4.256852 4.824324 5.475325 5.264743 6.429350 6.241948 6.767365 5.664285 1.731957 4.105454 3.959366 3.662382 3.394814 3.932547 2.419540 3.634740 3.068569 2.406272 2.815873 3.019246 1.764776 0.000000 3.819619 5.662887 7.204412 8.898928 2.182385 3.477331 2.813757 4.777247 3.761020 5.366915 4.931528 4.944183 1.095505 5.009342 5.678205 6.980577 5.329681 7.838774 6.409086 7.588762 7.748235 2.492503 3.707502 2.470274 3.666856 4.945187 5.606590 3.494157 4.390228 6.408335 5.584070 5.750735 5.462533 5.871442 4.161761 0.000000 3.492503 4.725162 6.883385 8.418905 2.195728 2.829348 2.801663 4.196672 4.227931 5.238926 5.215662 5.272807 1.095065 4.418973 5.402503 6.745385 5.272364 7.772851 6.533239 7.679335 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0.09440 1.17451 0.81391 0.74983 0.58264 0.71298 0.89414 0.92170 0.02156 0.02777 0.12420 1.17428 0.81417 0.72257 0.64823 0.86933 0.91604 0.88047 0.11622 0.17165 0.13918 1.17424 0.81415 0.71982 0.65292 0.92892 0.86211 0.89048 0.21446 0.10829 0.09689 1.17430 0.81422 0.72567 0.61194 0.90088 0.88137 0.87327 0.20787 0.13023 0.12227 1.17427 0.81422 0.72210 0.62811 0.91811 0.90052 0.84894 0.18028 0.18175 0.06688 1.17429 0.81424 0.72503 0.61562 0.87422 0.87744 0.91118 0.08696 0.13301 0.16012 1.17428 0.81419 0.72342 0.62330 0.85896 0.91102 0.89454 0.05086 0.17945 0.18009 1.17422 0.81422 0.72569 0.71061 0.92877 0.88448 0.90878 0.25857 0.17016 0.22455 1.17447 0.81376 0.80127 0.24126 0.86492 0.80056 0.83703 0.06688 0.13020 0.10945 1.17430 0.81375 0.75684 0.44477 0.87338 0.93251 0.81937 -0.03477 -0.12526 0.11721 1.17427 0.81380 0.75433 0.44384 0.90476 0.89049 0.84067 -0.06570 -0.04517 0.12987 1.17436 0.81398 0.75538 0.53940 0.90257 0.92173 0.80201 0.16669 0.05663 0.21467 1.17437 0.81398 0.75514 0.54977 0.88643 0.93620 0.79938 0.15633 0.08843 0.21839 1.17440 0.81411 0.75826 0.51104 0.87847 0.95049 0.78821 0.02488 0.15942 0.16408 1.17439 0.81413 0.75765 0.51362 0.89649 0.92420 0.79991 0.13820 0.00011 0.20288 1.17453 0.81374 0.80602 0.23143 0.80438 0.93605 0.74322 0.09201 0.15519 0.16986 0.51004 0.27366 0.51268 0.24133 0.51540 0.27204 0.51637 0.28429 0.51328 0.27629 0.50894 0.24698 0.51505 0.27815 0.51596 0.27906 0.51593 0.29174 0.50889 0.22948 0.51653 0.28113 0.51614 0.28998 0.51705 0.27560 0.51667 0.27998 0.51533 0.26123 0.51555 0.26488 0.51447 0.25646 0.51481 0.23239 0.51349 0.22105 0.51707 0.24241 0.51691 0.24131 0.46889 0.14370 2.0807 1.9989 2.0528 3.5410 -123.4515 -115.0904 -129.5390 -12.0635 -9.5440 -2.8929 -0.7579 7.6032 -6.8454 -12.0635 -9.5440 -2.8929 -43.2048 5.8362 -24.6688 -26.0052 55.5918 21.4091 -15.8534 2.2853 -0.3737 -0.8434 -6433.5542 -1713.7571 -904.3937 -32.5112 -129.2023 118.0400 117.2936 29.0611 99.2942 -1416.4343 -1190.7499 -463.6346 73.1943 -20.9905 66.6582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:13,11,12,9,10,20,19,7,18,17,8,5,16,15,6,21,14,3,4,2,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:43OO1OO1CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8;s9;s10s11;s5;s1s2;s14;s15;s15;s16;s17;s18s19;s3s4s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336467 0.000000 4.009245 2.857042 0.000000 5.445563 3.777361 2.323291 0.000000 2.432739 4.156296 6.252543 7.734583 0.000000 1.513395 2.796835 4.820463 6.384832 1.548221 0.000000 3.844265 5.283591 7.354923 8.960850 1.562482 2.586275 0.000000 2.473388 3.337582 4.602888 6.540414 2.661543 1.540470 3.083233 0.000000 4.672740 6.363350 8.024033 9.860076 2.641445 3.578826 1.551986 3.576348 0.000000 3.046786 4.391908 4.922614 7.081868 3.331703 2.644355 3.720626 1.546198 3.600699 0.000000 4.699203 6.312790 7.459372 9.511385 3.355217 3.725986 2.669876 3.107582 1.553027 2.630395 0.000000 3.831192 5.616688 6.369502 8.473407 3.269807 3.316794 3.326444 2.647386 2.631637 1.553538 1.556449 0.000000 2.979428 4.368199 6.818718 7.894540 1.548905 2.527564 2.561597 3.962264 3.840565 4.786290 4.824688 4.774235 0.000000 1.391780 1.255221 2.977193 4.109301 3.658923 2.478956 5.006246 3.203519 5.950361 3.930625 5.899717 5.005984 3.917701 0.000000 2.388271 2.445167 2.977782 3.659530 4.737629 3.798622 6.207065 4.486470 7.036558 4.861514 6.947774 5.843719 4.831734 1.500688 0.000000 3.680997 3.006092 2.403943 2.444510 6.079077 4.986154 7.495451 5.444215 8.312310 5.784510 8.089174 6.927241 6.190481 2.546509 1.424792 0.000000 2.789280 3.629765 4.307191 4.857413 4.779214 4.270133 6.330644 5.170209 7.080769 5.357648 7.146624 6.015052 4.673921 2.520270 1.417169 2.451445 0.000000 4.830631 4.370565 3.542530 2.974521 7.178912 6.234583 8.660190 6.757831 9.435954 6.960335 9.237541 7.995112 7.163115 3.832966 2.456032 1.415541 2.818444 0.000000 4.192638 4.825829 5.024037 5.145374 6.120839 5.679266 7.675896 6.533440 8.368381 6.598500 8.416288 7.208209 5.913445 3.819688 2.458236 2.833890 1.411101 2.443555 0.000000 5.039453 5.122902 4.719739 4.367329 7.201605 6.528160 8.743404 7.227409 9.465530 7.316997 9.386869 8.122890 7.050370 4.332816 2.840059 2.455384 2.444954 1.411290 1.413249 0.000000 4.311622 2.954798 1.398130 1.251978 6.662798 5.333980 7.919978 5.483967 8.743355 5.928044 8.371885 7.280243 6.929203 3.043718 2.579351 1.498244 3.853946 2.476955 4.327620 3.790686 0.000000 2.518349 4.654058 6.386531 7.962263 1.106279 2.160024 2.181671 3.018308 2.643156 3.163117 3.192167 2.797518 2.160480 3.891944 4.706740 6.082301 4.522310 7.064526 5.776957 6.940938 6.811377 0.000000 2.116217 2.394759 4.868965 6.163190 2.182335 1.109210 2.992561 2.157179 4.251218 3.552852 4.538988 4.332137 2.631676 2.543965 3.992177 5.059572 4.625233 6.354801 6.019497 6.763347 5.260086 3.059600 0.000000 4.574679 5.951467 8.231606 9.681346 2.172640 3.413206 1.108191 4.130693 2.153230 4.813295 3.563772 4.324932 2.505355 5.695797 6.849479 8.176313 6.849769 9.288143 8.149657 9.281192 8.679712 2.779819 3.622923 0.000000 4.090452 5.070879 7.172397 8.773435 2.208590 2.622795 1.109142 2.839249 2.194045 3.778425 2.934331 3.705831 3.138578 5.052493 6.405172 7.586013 6.754437 8.846404 8.145806 9.095604 7.808850 3.037531 2.729926 1.762793 0.000000 3.423192 4.080924 5.500120 7.389282 2.912671 2.150395 2.755518 1.107106 3.208027 2.185069 2.792527 2.908328 4.218342 4.146311 5.510794 6.459588 6.187080 7.800030 7.571039 8.287587 6.407566 3.452632 2.476519 3.777160 2.194168 0.000000 2.712653 2.779276 3.745577 5.694523 3.555481 2.142435 4.078847 1.107148 4.663941 2.166662 4.117457 3.563181 4.653193 2.936746 4.225781 4.941488 5.175302 6.313635 6.492047 6.982460 4.718679 3.963959 2.375965 5.074211 3.683681 1.765575 0.000000 4.849939 6.804139 8.419247 10.212191 2.843148 4.028253 2.170752 4.239230 1.110657 4.048630 2.171500 2.847693 3.855518 6.210943 7.118919 8.452396 6.944205 9.460472 8.138611 9.327409 9.053073 2.474433 4.807454 2.488500 3.094939 4.096410 5.346076 0.000000 5.696977 7.237347 8.972417 10.802591 3.554305 4.492713 2.163518 4.421899 1.109773 4.521867 2.167501 3.550300 4.571508 6.930606 8.077822 9.344473 8.146123 10.495662 9.442002 10.543863 9.718262 3.686562 5.011697 2.382138 2.524987 3.833233 5.460125 1.773656 0.000000 3.993460 4.949889 5.066435 7.329644 4.333531 3.540727 4.504593 2.144073 4.243499 1.109284 3.003252 2.171392 5.801858 4.666854 5.589429 6.326870 6.228426 7.519835 7.423406 8.008218 6.242610 4.239602 4.292251 5.611774 4.374322 2.484587 2.404246 4.806816 5.010326 0.000000 2.720186 4.150118 4.285021 6.437223 3.691448 2.907677 4.439141 2.176585 4.411853 1.107178 3.553354 2.182061 4.984189 3.477928 4.122386 4.981450 4.576334 6.061932 5.720391 6.383572 5.233981 3.345216 3.846602 5.480049 4.619830 3.093167 2.496091 4.660011 5.417100 1.772189 0.000000 5.710673 7.389507 8.379433 10.490089 4.342915 4.816940 3.562607 4.160912 2.151551 3.465056 1.108375 2.181419 5.754052 6.932525 7.904681 9.035020 8.028517 10.136145 9.240394 10.232799 9.333917 4.048011 5.645137 4.295384 3.875109 3.826136 5.126392 2.479070 2.390732 3.655471 4.311278 0.000000 4.943811 6.185703 7.299496 9.370563 3.752414 3.799280 2.939031 2.882652 2.193468 2.681308 1.109361 2.197142 5.220181 5.983626 7.165115 8.209289 7.564970 9.447668 8.885171 9.752210 8.298937 3.862986 4.430442 3.872965 2.769334 2.256215 3.743770 3.094417 2.520819 2.745811 3.758236 1.766069 0.000000 4.691267 6.441775 6.792200 8.981447 4.350208 4.349997 4.376584 3.538275 3.465980 2.156688 2.186050 1.108006 5.826897 5.789074 6.474642 7.456584 6.615857 8.445793 7.699253 8.558436 7.780652 3.768896 5.370921 5.337382 4.743392 3.803119 4.302366 3.552757 4.248216 2.363883 2.547314 2.303779 2.765896 0.000000 3.504327 5.598579 6.511384 8.473597 2.878405 3.245725 3.240581 3.083493 2.667109 2.196697 2.184838 1.106853 4.229654 4.801331 5.480277 6.674136 5.406890 7.634047 6.546029 7.583771 7.248942 2.089821 4.330761 4.103424 3.901871 3.517772 4.036834 2.488054 3.704704 3.071251 2.424704 2.746805 3.057251 1.761931 0.000000 3.904457 5.452529 7.835528 8.904260 2.198917 3.496831 2.829720 4.829021 3.883236 5.471350 5.084722 5.166297 1.105446 4.921208 5.693286 7.082603 5.318067 7.951857 6.442622 7.680703 7.923561 2.484476 3.700667 2.423816 3.617483 5.006409 5.624933 3.655111 4.498079 6.505665 5.689945 5.874302 5.624653 6.164693 4.496937 0.000000 3.529008 4.350874 7.035168 7.969105 2.200597 2.837032 2.797740 4.218905 4.281394 5.309374 5.308777 5.444475 1.107278 4.212458 5.276703 6.534884 5.316106 7.575470 6.566279 7.593448 7.116491 3.090787 2.501161 2.581514 3.031494 4.293206 4.782619 4.506061 4.841096 6.229690 5.614982 6.275811 5.509800 6.537795 5.065995 1.787388 0.000000 2.602379 3.942703 6.317341 7.194504 2.207200 2.735443 3.533442 4.256775 4.719465 5.020740 5.523255 5.182907 1.104966 3.342970 4.012198 5.366748 3.723475 6.231069 4.902718 6.042491 6.248513 2.539241 2.829640 3.597281 4.068607 4.746820 4.785369 4.649064 5.550640 6.067627 4.980383 6.468862 5.944631 6.179304 4.548908 1.788245 1.789029 0.000000 2.441935 3.876115 5.009237 5.787639 3.987390 3.795540 5.540236 4.854853 6.265274 5.029067 6.482081 5.449084 3.818826 2.704364 2.165103 3.435739 1.093377 3.911670 2.181812 3.440358 4.737301 3.641679 4.261317 5.983374 6.090072 5.803680 5.087235 6.037510 7.317963 6.012341 4.368829 7.339126 7.000108 6.114543 4.717961 4.347967 4.591577 2.892368 0.000000 5.794446 5.056487 3.792806 2.704433 8.176774 7.144439 9.628188 7.559512 10.405837 7.762213 10.136900 8.879614 8.182795 4.704060 3.440299 2.165459 3.912991 1.094643 3.441102 2.183709 2.636016 8.096314 7.204334 10.281066 9.748883 8.584601 7.003774 10.473892 11.457864 8.219062 6.859455 11.032929 10.285086 9.283768 8.587544 9.001555 8.537032 7.263011 5.006149 0.000000 4.837163 5.752180 6.085963 6.222259 6.473615 6.274026 8.012878 7.208217 8.636599 7.186318 8.780864 7.594959 6.159921 4.690898 3.447468 3.928984 2.174793 3.437796 1.095124 2.180336 5.422166 6.017412 6.679288 8.395533 8.601682 8.220141 7.296419 8.271807 9.697945 8.070258 6.324071 9.539289 9.359229 8.054319 6.811424 6.513822 6.896198 5.145813 2.514136 4.350657 0.000000 6.108794 6.191693 5.635123 5.052085 8.218530 7.603379 9.768030 8.304329 10.461256 8.333980 10.386675 9.092183 8.011345 5.426500 3.934998 3.444893 3.439408 2.174939 2.181560 1.094997 4.650763 7.910338 7.844275 10.276211 10.155863 9.370258 8.062280 10.266731 11.544168 9.011580 7.368731 11.199372 10.787777 9.474459 8.515894 8.576735 8.569812 6.977494 4.350018 2.516050 2.517165 0.000000 4.780079 3.347785 0.995118 2.400840 6.886106 5.387166 7.864396 5.004256 8.537087 5.397607 7.907528 6.910905 7.491013 3.748952 3.913546 3.263484 5.273714 4.321562 5.978183 5.586025 1.962816 7.108893 5.323325 8.757376 7.555626 5.774975 4.017841 9.028634 9.425296 5.370837 4.887243 8.819512 7.618025 7.310088 7.177988 8.541218 7.604199 7.062166 5.961854 4.389382 7.050647 6.452037 0.000000 0.5691087 0.1605543 0.1470112 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= 246 247 247 247 248 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12706 LenP2D= 40069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.28D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 247 247 247 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -960.164112329651 -960.129063107721 0.035049221930 -960.475090172984 -0.346027065263 -960.431708753993 0.043381418991 -960.634066755229 -0.202358001236 -960.663701649835 -0.029634894606 -960.664307376970 -0.000605727135 -960.664720414724 -0.000413037754 -960.664753251447 -0.000032836723 -960.664756513213 -0.000003261766 -960.664723937204 0.000032576008 -960.664724465124 -0.000000527920 -960.664724405700 0.000000059424 -960.664724598958 -0.000000193257 -960.664724626044 -0.000000027087 -960.664724627056 -0.000000001012 -960.664724627200 -0.000000000144 -960.664724627196 0.000000000004 -960.664724627 18 9.569195028870e+02 -5.761967699596e+03 2.084261096863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.18616661e-01 7.86430256e-01 8.07629863e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003379249 0.010501504 0.012479584 -0.011734584 -0.041349923 -0.053255251 0.027453212 -0.003626602 0.006802490 -0.060576602 -0.033324597 -0.014526555 -0.000455602 0.002133449 0.000690224 0.002663844 0.004274360 0.001279343 0.007727909 0.004097655 -0.002237242 -0.001728170 -0.012222503 -0.009757064 0.012247848 -0.002476240 -0.001176405 -0.012038501 0.001011616 0.005896439 0.007408946 -0.003418252 0.007442516 -0.005746978 0.002488356 0.009488361 -0.004224322 0.003780971 0.002705563 -0.002704134 0.032586266 0.039695665 0.007712822 -0.004502882 -0.003455237 -0.008669998 -0.006838088 -0.001810947 0.005730328 0.005914392 -0.001704123 -0.008542477 -0.003903851 0.002179032 0.001095743 0.011430149 -0.000423732 -0.009681961 0.003534958 0.005935229 0.038192633 0.025926793 0.009142663 0.003275966 0.001210678 -0.015520303 0.003887592 -0.000893697 0.002204595 -0.001129674 0.000957294 0.000794524 0.001200458 -0.000135680 -0.000199543 -0.003119969 0.001328663 -0.000698779 0.003357895 0.002696521 0.001794538 -0.001532026 0.000710541 0.000464968 0.000735377 -0.000508319 -0.000486107 0.001621611 -0.001323903 -0.000897303 0.005157467 -0.003155440 -0.001227922 0.001069349 0.000838462 -0.000116281 0.000709108 -0.000452677 -0.000650421 -0.001418812 -0.000772440 0.000034904 0.001485223 -0.007289184 0.003526945 0.004412888 0.003949723 0.003021672 0.002880916 -0.002295538 -0.007184571 -0.005162941 0.002339557 0.000034411 0.001134409 0.000443526 -0.000904356 -0.000217407 -0.001496563 0.000204274 -0.000254288 0.003036636 0.000021315 -0.002197328 0.001388338 0.001586601 -0.003405017 0.003405971 -0.001193715 0.060576602 0.011776660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -960.684962430209 -960.685042721020 -0.000080290811 -960.685041513709 0.000001207311 -960.684986778750 0.000054734959 -960.684985748559 0.000001030191 -960.684987351213 -0.000001602653 -960.684987475007 -0.000000123794 -960.684987497793 -0.000000022786 -960.684987500281 -0.000000002487 -960.684987500622 -0.000000000342 -960.684987500575 0.000000000047 -960.684987501 11 9.559082532623e+02 -5.650707709812e+03 2.029349086872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 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 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 -18.807830 -18.802454 -18.765745 -18.758853 -10.040573 -10.030756 -9.955002 -9.944208 -9.943684 -9.928857 -9.928473 -9.928342 -9.927465 -9.905505 -9.894456 -9.893232 -9.893166 -9.889749 -9.888227 -9.887075 -9.883352 -1.015557 -1.004010 -0.935201 -0.927678 -0.804387 -0.752707 -0.717768 -0.711971 -0.707072 -0.695228 -0.642937 -0.627575 -0.609290 -0.588169 -0.580349 -0.551200 -0.537746 -0.517965 -0.506705 -0.488024 -0.478694 -0.460649 -0.433963 -0.426054 -0.424734 -0.417601 -0.409841 -0.405375 -0.399402 -0.391004 -0.387416 -0.382491 -0.375734 -0.372837 -0.364259 -0.356348 -0.349899 -0.345095 -0.338653 -0.332241 -0.329256 -0.320810 -0.313043 -0.307852 -0.297924 -0.291135 -0.286932 -0.283388 -0.276187 -0.271019 -0.264722 -0.256163 -0.253418 -0.249398 -0.244695 -0.229927 -0.226530 -0.097716 -0.070788 -0.027849 -0.009637 0.042410 0.052338 0.074304 0.080601 0.085448 0.087712 0.096640 0.102223 0.107371 0.120679 0.125557 0.127310 0.127951 0.129082 0.131410 0.133684 0.143874 0.149176 0.153266 0.157476 0.162009 0.170255 0.176807 0.180788 0.184051 0.186914 0.190088 0.192410 0.195727 0.201337 0.211803 0.214998 0.220663 0.232164 0.240735 0.246608 0.247473 0.254589 0.266720 0.271623 0.276315 0.280369 0.283791 0.287454 0.293609 0.301000 0.303724 0.310238 0.316535 0.321187 0.327576 0.330350 0.341391 0.344960 0.351890 0.355238 0.360991 0.364827 0.368805 0.374267 0.379431 0.385601 0.386804 0.393581 0.401205 0.406468 0.410923 0.424289 0.434555 0.435401 0.439316 0.442822 0.445999 0.455044 0.456944 0.475383 0.478866 0.483077 0.496179 0.503076 0.513240 0.531092 0.543113 0.546017 0.560747 0.571707 0.581344 0.594955 0.600404 0.603956 0.609444 0.620510 0.640351 0.667459 0.677939 0.684674 0.697236 0.720847 0.729369 0.742740 0.757672 0.785975 0.829714 0.838620 0.848078 0.860652 0.876894 0.890944 0.900607 0.915876 0.920955 0.930982 0.934729 0.955220 0.966851 0.987272 0.991573 0.998813 1.008042 1.014509 1.038080 1.041412 1.062291 1.070989 1.096169 1.105540 1.108653 1.118674 1.129703 1.136018 1.139180 1.157986 1.163200 1.180468 1.191574 1.203520 1.244796 1.272361 1.279421 1.289968 1.331462 1.353345 1.363498 1.415695 1.462580 1.503330 1.521707 1.568764 1.669183 1.758354 1.816405 22.260226 22.467081 22.471785 22.521838 22.536245 22.556686 22.562600 22.584720 22.636239 22.658253 22.660022 22.667046 22.677095 22.686854 22.692489 22.710309 22.769249 41.448742 41.524213 41.540430 41.585768 29.116054 29.115355 29.117062 29.116680 15.956451 15.955678 15.959201 15.953150 15.952980 15.955414 15.954426 15.955764 15.954320 15.958101 15.957967 15.956560 15.958705 15.958684 15.958531 15.958371 15.956376 2.502362 2.483722 2.847010 2.803147 1.529762 1.380422 1.608237 1.558212 1.418178 1.507875 1.410608 1.614062 1.671760 1.543355 1.438257 1.552830 1.644248 1.343787 1.379731 1.261590 1.455023 1.625698 1.377127 1.352575 1.356799 1.303939 2.039121 1.714764 1.389644 1.176242 1.345280 1.259328 1.458437 1.388628 1.107094 1.191620 1.808187 1.119262 1.367836 1.569997 1.357020 1.639253 1.272699 1.701800 1.312696 1.305049 1.230977 1.381489 1.898044 1.899342 1.363086 1.409997 1.451046 1.755738 1.668624 2.313571 2.362115 1.852057 1.692118 2.094017 1.975486 1.600464 2.200382 1.142596 1.128450 1.101660 1.761729 1.070281 1.399811 1.077878 1.135738 1.202310 1.361083 1.185874 1.168954 1.226317 1.381736 1.145720 1.442476 1.270030 1.894627 1.524801 1.547663 1.319092 1.279844 1.606926 1.341316 1.380621 1.378294 1.358492 1.410161 1.411781 1.670952 1.613878 1.637959 1.316017 1.317194 1.356514 1.393806 1.459465 1.329329 1.705921 1.554760 1.552280 1.275778 1.668686 1.512437 1.411945 1.449067 1.614468 1.610546 1.644470 1.455059 1.756859 1.876267 1.666772 1.712431 1.590432 1.985813 1.797038 1.564475 2.142883 1.945286 1.931117 2.014874 1.856734 1.818481 1.773439 2.081355 2.496085 2.136086 2.064477 1.992303 2.087609 2.570627 1.969564 2.188152 2.764748 2.460433 2.260666 2.050334 2.168306 1.950542 2.226263 1.818374 2.616258 2.015091 1.785110 1.922947 2.123390 2.501196 3.034466 1.982570 2.197372 2.352725 2.401589 2.336212 2.090080 2.445386 1.921433 2.253979 2.445864 2.826866 2.443441 2.749946 2.608778 2.941315 2.772439 2.782232 2.887982 3.012170 2.955900 2.871152 2.882442 2.908560 2.958691 2.941210 2.987184 3.004906 2.965550 2.959729 2.954345 2.962524 2.759040 2.894628 2.892329 2.635844 2.656320 2.689774 2.657762 2.781721 2.720790 2.675261 2.751865 2.801578 2.704171 2.912027 2.813559 2.980965 2.849603 2.730952 2.884629 2.895866 3.021445 2.910869 2.947234 3.131254 2.982416 4.796126 5.122763 5.104297 5.375258 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0.51102 0.26012 0.51185 0.22089 0.51174 0.22039 0.51477 0.24763 0.51456 0.24584 0.47249 0.14410 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.305595 -0.240700 -0.414339 -0.233629 -0.047301 -0.004789 -0.430165 -0.437491 -0.432108 -0.399147 -0.360091 -0.403500 -0.771101 0.201730 0.146167 0.221581 -0.336115 -0.371884 -0.221794 -0.216770 0.085193 0.219025 0.239493 0.206148 0.198733 0.206506 0.236242 0.197521 0.201526 0.196847 0.219976 0.194629 0.191024 0.203233 0.200201 0.218298 0.217838 0.228865 0.267263 0.267865 0.237607 0.239596 0.383411 0.00000 1.03386850e+00 6.22839299e-01 1.07281016e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6278 1.5831 2.7268 4.1045 -121.4852 -112.8159 -132.2726 -8.1491 -12.0113 1.2960 0.7060 9.3754 -10.0814 -8.1491 -12.0113 1.2960 -2.4894 -18.0360 -10.1683 -34.9989 41.0720 46.2179 12.8010 7.5717 5.1689 -3.7999 -7597.5237 -1511.7646 -1003.8373 -26.2206 -474.8144 255.3624 76.7727 -207.5079 -15.1083 -1484.1299 -1505.1480 -443.4600 -1.2953 -109.0418 36.4567 0 -960.6849875 9.325E-9 8.269E-6 0.5249257,6.970352,-7.4952776,-6.0586369,-8.9301246,0.9635662 C01 [X(C17H22O4)] 1.0338685 0.6228393 1.0728102 @ -0.000033836 -0.000017753 -0.000000295 -0.000003457 -0.000009113 0.000000416 0.000010663 -0.000006462 0.000012981 -0.000007450 -0.000010416 0.000008815 -0.000008707 -0.000000096 -0.000003409 0.000033617 0.000001613 -0.000015373 -0.000003839 -0.000002793 -0.000004688 -0.000005789 0.000007051 0.000009340 0.000002807 -0.000002281 0.000001625 -0.000003271 0.000003010 0.000011715 0.000010050 0.000003858 0.000002355 0.000001107 0.000011312 0.000008812 -0.000002616 -0.000003264 -0.000013878 0.000031258 -0.000005514 0.000009722 -0.000015454 -0.000000079 0.000005133 0.000004255 -0.000011553 0.000000518 0.000003647 0.000001177 -0.000009789 -0.000004791 -0.000000925 0.000004579 -0.000001685 0.000005993 -0.000004763 -0.000002738 0.000001103 -0.000004422 -0.000001198 0.000003813 0.000008031 -0.000000447 0.000005441 -0.000014757 -0.000003932 -0.000003247 0.000003864 -0.000000310 -0.000002632 -0.000006425 -0.000004485 -0.000005470 -0.000003827 0.000001265 0.000000729 0.000007226 -0.000002218 -0.000004653 0.000006676 0.000001137 0.000008040 -0.000006667 -0.000000437 0.000004332 -0.000005967 0.000003419 0.000006401 0.000012203 0.000004769 0.000007002 0.000003701 0.000003047 0.000007984 0.000000528 0.000002386 0.000006426 0.000006368 0.000003272 0.000016429 0.000004375 0.000001146 0.000002797 -0.000000777 -0.000002157 -0.000003926 -0.000012143 -0.000003192 -0.000009746 -0.000009268 -0.000002648 -0.000004280 -0.000010424 -0.000001102 0.000000935 -0.000006987 -0.000000138 -0.000003001 0.000003947 -0.000001337 0.000004035 -0.000010460 -0.000001256 0.000001796 -0.000005261 0.000000643 -0.000004073 0.000016651 268.17949999999985 AuxInfo=1/0/N:13,11,12,9,10,20,19,7,18,17,8,5,16,15,6,21,14,3,4,2,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:43OO1OO1CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8;s9;s10s11;s5;s1s2;s14;s15;s15;s16;s17;s18s19;s3s4s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000272829 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:13,11,12,9,10,20,19,7,18,17,8,5,16,15,6,21,14,3,4,2,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:43OO1OO1CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8;s9;s10s11;s5;s1s2;s14;s15;s15;s16;s17;s18s19;s3s4s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11544.inp" -scrdir="/scratch/" chk=000272829-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 000272829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000448 0.000075 0.090981 0.026095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.187105e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1704.7654139625 254 592 254 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:13,11,12,9,10,20,19,7,18,17,8,5,16,15,6,21,14,3,4,2,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:43OO1OO1CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8;s9;s10s11;s5;s1s2;s14;s15;s15;s16;s17;s18s19;s3s4s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336467 0.000000 4.009244 2.857042 0.000000 5.445562 3.777361 2.323291 0.000000 2.432739 4.156296 6.252543 7.734583 0.000000 1.513395 2.796835 4.820463 6.384832 1.548220 0.000000 3.844265 5.283591 7.354922 8.960850 1.562482 2.586274 0.000000 2.473388 3.337581 4.602887 6.540414 2.661543 1.540469 3.083233 0.000000 4.672741 6.363350 8.024034 9.860076 2.641445 3.578826 1.551986 3.576349 0.000000 3.046786 4.391908 4.922615 7.081868 3.331703 2.644355 3.720625 1.546198 3.600699 0.000000 4.699202 6.312790 7.459372 9.511384 3.355217 3.725985 2.669875 3.107583 1.553028 2.630395 0.000000 3.831192 5.616688 6.369501 8.473406 3.269807 3.316794 3.326443 2.647386 2.631638 1.553537 1.556449 0.000000 2.979429 4.368199 6.818718 7.894540 1.548905 2.527564 2.561596 3.962264 3.840564 4.786290 4.824687 4.774235 0.000000 1.391780 1.255221 2.977193 4.109301 3.658923 2.478956 5.006246 3.203518 5.950361 3.930625 5.899716 5.005983 3.917701 0.000000 2.388271 2.445167 2.977782 3.659529 4.737629 3.798622 6.207064 4.486470 7.036558 4.861514 6.947774 5.843719 4.831734 1.500688 0.000000 3.680996 3.006092 2.403943 2.444510 6.079076 4.986153 7.495450 5.444214 8.312310 5.784510 8.089173 6.927240 6.190481 2.546509 1.424791 0.000000 2.789280 3.629765 4.307191 4.857413 4.779214 4.270133 6.330643 5.170209 7.080769 5.357649 7.146623 6.015052 4.673921 2.520270 1.417169 2.451445 0.000000 4.830630 4.370565 3.542530 2.974520 7.178912 6.234583 8.660189 6.757830 9.435954 6.960335 9.237540 7.995112 7.163115 3.832966 2.456032 1.415542 2.818444 0.000000 4.192638 4.825830 5.024038 5.145374 6.120839 5.679266 7.675895 6.533440 8.368381 6.598501 8.416287 7.208209 5.913445 3.819689 2.458236 2.833891 1.411101 2.443556 0.000000 5.039453 5.122902 4.719739 4.367328 7.201605 6.528160 8.743403 7.227409 9.465530 7.316997 9.386869 8.122890 7.050370 4.332816 2.840059 2.455384 2.444954 1.411289 1.413250 0.000000 4.311622 2.954798 1.398130 1.251977 6.662798 5.333980 7.919978 5.483967 8.743355 5.928044 8.371885 7.280243 6.929203 3.043718 2.579351 1.498244 3.853946 2.476955 4.327620 3.790686 0.000000 2.518350 4.654059 6.386531 7.962263 1.106279 2.160024 2.181671 3.018309 2.643156 3.163117 3.192166 2.797518 2.160479 3.891944 4.706741 6.082301 4.522310 7.064526 5.776957 6.940938 6.811377 0.000000 2.116218 2.394760 4.868966 6.163191 2.182334 1.109210 2.992561 2.157178 4.251217 3.552853 4.538987 4.332136 2.631676 2.543966 3.992177 5.059572 4.625233 6.354801 6.019498 6.763348 5.260087 3.059599 0.000000 4.574679 5.951468 8.231607 9.681346 2.172641 3.413206 1.108192 4.130693 2.153230 4.813295 3.563772 4.324932 2.505354 5.695797 6.849479 8.176313 6.849769 9.288142 8.149657 9.281192 8.679712 2.779819 3.622923 0.000000 4.090452 5.070879 7.172397 8.773435 2.208590 2.622795 1.109142 2.839249 2.194044 3.778424 2.934330 3.705830 3.138578 5.052493 6.405172 7.586013 6.754437 8.846403 8.145806 9.095604 7.808850 3.037531 2.729925 1.762793 0.000000 3.423192 4.080925 5.500120 7.389282 2.912671 2.150395 2.755518 1.107106 3.208028 2.185069 2.792527 2.908327 4.218343 4.146311 5.510794 6.459588 6.187080 7.800029 7.571040 8.287587 6.407566 3.452632 2.476519 3.777161 2.194168 0.000000 2.712653 2.779277 3.745577 5.694524 3.555481 2.142434 4.078847 1.107147 4.663940 2.166662 4.117456 3.563180 4.653193 2.936747 4.225781 4.941488 5.175302 6.313635 6.492047 6.982460 4.718679 3.963959 2.375965 5.074211 3.683680 1.765575 0.000000 4.849940 6.804139 8.419247 10.212191 2.843149 4.028254 2.170752 4.239231 1.110657 4.048630 2.171500 2.847693 3.855518 6.210943 7.118919 8.452395 6.944205 9.460471 8.138611 9.327409 9.053073 2.474433 4.807454 2.488500 3.094939 4.096410 5.346076 0.000000 5.696977 7.237347 8.972417 10.802591 3.554306 4.492713 2.163518 4.421899 1.109773 4.521867 2.167501 3.550300 4.571508 6.930606 8.077822 9.344472 8.146123 10.495661 9.442002 10.543863 9.718262 3.686562 5.011697 2.382138 2.524987 3.833233 5.460124 1.773656 0.000000 3.993460 4.949889 5.066435 7.329644 4.333532 3.540727 4.504593 2.144074 4.243500 1.109284 3.003252 2.171392 5.801858 4.666853 5.589429 6.326869 6.228426 7.519835 7.423406 8.008218 6.242609 4.239602 4.292252 5.611775 4.374321 2.484587 2.404246 4.806816 5.010326 0.000000 2.720186 4.150118 4.285022 6.437224 3.691448 2.907677 4.439141 2.176585 4.411853 1.107178 3.553353 2.182060 4.984189 3.477928 4.122387 4.981450 4.576335 6.061932 5.720392 6.383572 5.233982 3.345217 3.846602 5.480049 4.619830 3.093167 2.496091 4.660011 5.417099 1.772189 0.000000 5.710674 7.389507 8.379433 10.490089 4.342915 4.816940 3.562607 4.160913 2.151552 3.465056 1.108376 2.181419 5.754052 6.932525 7.904681 9.035020 8.028517 10.136144 9.240394 10.232799 9.333917 4.048011 5.645137 4.295385 3.875109 3.826136 5.126392 2.479070 2.390733 3.655471 4.311278 0.000000 4.943810 6.185703 7.299496 9.370562 3.752414 3.799279 2.939030 2.882652 2.193469 2.681307 1.109362 2.197141 5.220181 5.983625 7.165115 8.209288 7.564969 9.447667 8.885171 9.752210 8.298937 3.862986 4.430441 3.872965 2.769333 2.256214 3.743769 3.094417 2.520819 2.745811 3.758236 1.766069 0.000000 4.691267 6.441775 6.792200 8.981447 4.350208 4.349997 4.376584 3.538276 3.465980 2.156688 2.186049 1.108006 5.826897 5.789074 6.474642 7.456583 6.615857 8.445793 7.699253 8.558436 7.780652 3.768896 5.370921 5.337382 4.743391 3.803118 4.302365 3.552757 4.248216 2.363883 2.547313 2.303779 2.765896 0.000000 3.504326 5.598579 6.511383 8.473596 2.878404 3.245725 3.240581 3.083494 2.667110 2.196697 2.184838 1.106853 4.229653 4.801330 5.480277 6.674135 5.406889 7.634046 6.546029 7.583771 7.248941 2.089821 4.330761 4.103424 3.901870 3.517772 4.036833 2.488054 3.704704 3.071251 2.424703 2.746806 3.057251 1.761931 0.000000 3.904458 5.452529 7.835528 8.904260 2.198917 3.496832 2.829720 4.829021 3.883236 5.471350 5.084722 5.166297 1.105446 4.921208 5.693286 7.082603 5.318067 7.951857 6.442622 7.680704 7.923561 2.484476 3.700666 2.423815 3.617483 5.006410 5.624933 3.655111 4.498078 6.505665 5.689945 5.874302 5.624652 6.164693 4.496937 0.000000 3.529008 4.350874 7.035168 7.969104 2.200597 2.837032 2.797740 4.218904 4.281394 5.309373 5.308777 5.444475 1.107277 4.212458 5.276702 6.534883 5.316106 7.575470 6.566279 7.593448 7.116491 3.090786 2.501160 2.581513 3.031494 4.293206 4.782619 4.506061 4.841096 6.229689 5.614981 6.275811 5.509799 6.537795 5.065994 1.787388 0.000000 2.602379 3.942703 6.317341 7.194504 2.207200 2.735444 3.533442 4.256775 4.719464 5.020740 5.523255 5.182907 1.104966 3.342971 4.012198 5.366747 3.723475 6.231068 4.902718 6.042491 6.248513 2.539241 2.829640 3.597281 4.068607 4.746821 4.785369 4.649064 5.550640 6.067628 4.980383 6.468863 5.944631 6.179304 4.548907 1.788245 1.789029 0.000000 2.441935 3.876116 5.009238 5.787639 3.987391 3.795540 5.540236 4.854853 6.265275 5.029068 6.482082 5.449085 3.818827 2.704365 2.165103 3.435739 1.093377 3.911670 2.181812 3.440358 4.737301 3.641679 4.261318 5.983375 6.090072 5.803681 5.087236 6.037511 7.317963 6.012342 4.368830 7.339127 7.000109 6.114543 4.717961 4.347967 4.591577 2.892368 0.000000 5.794446 5.056486 3.792806 2.704432 8.176774 7.144439 9.628187 7.559512 10.405837 7.762214 10.136900 8.879614 8.182795 4.704059 3.440299 2.165459 3.912991 1.094643 3.441103 2.183709 2.636016 8.096314 7.204334 10.281066 9.748883 8.584601 7.003774 10.473892 11.457864 8.219061 6.859456 11.032929 10.285085 9.283768 8.587544 9.001555 8.537032 7.263011 5.006149 0.000000 4.837163 5.752179 6.085963 6.222259 6.473615 6.274025 8.012877 7.208217 8.636598 7.186318 8.780863 7.594959 6.159920 4.690898 3.447468 3.928984 2.174793 3.437796 1.095124 2.180337 5.422166 6.017412 6.679288 8.395533 8.601682 8.220141 7.296419 8.271807 9.697944 8.070258 6.324071 9.539289 9.359228 8.054319 6.811423 6.513822 6.896197 5.145812 2.514135 4.350657 0.000000 6.108794 6.191693 5.635123 5.052085 8.218530 7.603379 9.768030 8.304330 10.461256 8.333980 10.386675 9.092183 8.011345 5.426500 3.934998 3.444894 3.439409 2.174939 2.181560 1.094998 4.650763 7.910338 7.844276 10.276211 10.155863 9.370258 8.062280 10.266731 11.544168 9.011580 7.368732 11.199372 10.787777 9.474460 8.515894 8.576735 8.569812 6.977494 4.350018 2.516050 2.517165 0.000000 4.780078 3.347785 0.995117 2.400840 6.886105 5.387166 7.864396 5.004256 8.537088 5.397607 7.907528 6.910904 7.491013 3.748951 3.913545 3.263483 5.273713 4.321561 5.978183 5.586024 1.962815 7.108893 5.323326 8.757376 7.555626 5.774975 4.017842 9.028634 9.425296 5.370837 4.887243 8.819512 7.618024 7.310087 7.177987 8.541218 7.604199 7.062166 5.961854 4.389381 7.050646 6.452037 0.000000 C17H22O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:13,11,12,9,10,20,19,7,18,17,8,5,16,15,6,21,14,3,4,2,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:43OO1OO1CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8;s9;s10s11;s5;s1s2;s14;s15;s15;s16;s17;s18s19;s3s4s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5691087 0.1605543 0.1470112 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= 14535 NPrTT= 73660 LenC2= 12706 LenP2D= 40069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.28D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 247 247 247 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -960.194969651981 -960.088300603674 0.106669048307 -960.441775022997 -0.353474419323 -960.511972915745 -0.070197892747 -960.676591875782 -0.164618960037 -960.683043625778 -0.006451749997 -960.684618800339 -0.001575174560 -960.685115302912 -0.000496502574 -960.685172712304 -0.000057409392 -960.685176771250 -0.000004058945 -960.684833840327 0.000342930922 -960.684835055310 -0.000001214982 -960.684834699787 0.000000355522 -960.684835192612 -0.000000492825 -960.684835237053 -0.000000044441 -960.684835239646 -0.000000002593 -960.684835239988 -0.000000000342 -960.684835240046 -0.000000000058 -960.684835240040 0.000000000006 -960.684835240 19 9.559089642345e+02 -5.650708420702e+03 2.029349207265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713489. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.45D+02 8.06D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.47D+02 2.13D+00. 129 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 4.80D-01 8.36D-02. 129 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.47D-04 1.37D-03. 76 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 4.68D-08 1.55D-05. 7 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 5.46D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.54D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 602 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.903 -2.579 192.563 -6.221 17.308 146.546 393.797 7.819 357.228 -2.351 74.144 268.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4268.300S 2018-03-14T04:27:31.000+01:00 -18.80783 -18.80245 -18.76575 -18.75885 -10.04057 -10.03074 -9.95500 -9.94421 -9.94368 -9.92886 -9.92848 -9.92835 -9.92747 -9.90551 -9.89444 -9.89324 -9.89313 -9.88971 -9.88822 -9.88706 -9.88336 -1.01556 -1.00401 -0.93520 -0.92768 -0.80439 -0.75270 -0.71777 -0.71197 -0.70708 -0.69522 -0.64294 -0.62758 -0.60929 -0.58817 -0.58035 -0.55120 -0.53775 -0.51797 -0.50671 -0.48802 -0.47870 -0.46065 -0.43396 -0.42605 -0.42473 -0.41759 -0.40984 -0.40537 -0.39940 -0.39099 -0.38742 -0.38249 -0.37573 -0.37283 -0.36428 -0.35634 -0.34990 -0.34510 -0.33866 -0.33224 -0.32926 -0.32081 -0.31305 -0.30785 -0.29793 -0.29113 -0.28693 -0.28339 -0.27619 -0.27102 -0.26472 -0.25617 -0.25342 -0.24940 -0.24470 -0.22993 -0.22653 -0.09771 -0.07078 -0.02784 -0.00964 0.04241 0.05233 0.07431 0.08062 0.08551 0.08771 0.09665 0.10222 0.10739 0.12068 0.12556 0.12732 0.12794 0.12910 0.13141 0.13369 0.14388 0.14918 0.15327 0.15748 0.16201 0.17026 0.17680 0.18080 0.18406 0.18692 0.19009 0.19241 0.19573 0.20134 0.21181 0.21500 0.22067 0.23217 0.24074 0.24662 0.24747 0.25459 0.26672 0.27162 0.27631 0.28037 0.28380 0.28748 0.29360 0.30102 0.30378 0.31024 0.31653 0.32119 0.32757 0.33037 0.34143 0.34499 0.35189 0.35524 0.36102 0.36485 0.36883 0.37427 0.37944 0.38562 0.38680 0.39360 0.40121 0.40654 0.41092 0.42431 0.43457 0.43540 0.43933 0.44289 0.44605 0.45510 0.45702 0.47541 0.47889 0.48307 0.49619 0.50311 0.51328 0.53109 0.54312 0.54602 0.56076 0.57172 0.58139 0.59496 0.60045 0.60398 0.60947 0.62054 0.64035 0.66748 0.67796 0.68471 0.69732 0.72086 0.72934 0.74275 0.75768 0.78600 0.82978 0.83863 0.84809 0.86066 0.87691 0.89093 0.90063 0.91587 0.92097 0.93098 0.93472 0.95527 0.96685 0.98727 0.99156 0.99881 1.00805 1.01450 1.03809 1.04145 1.06229 1.07101 1.09621 1.10556 1.10866 1.11869 1.12969 1.13600 1.13916 1.15798 1.16319 1.18046 1.19155 1.20349 1.24479 1.27240 1.27941 1.28999 1.33147 1.35334 1.36349 1.41571 1.46260 1.50335 1.52174 1.56878 1.66918 1.75838 1.81645 22.26023 22.46709 22.47178 22.52184 22.53627 22.55669 22.56260 22.58472 22.63624 22.65826 22.66002 22.66707 22.67710 22.68686 22.69249 22.71032 22.76925 41.44874 41.52421 41.54043 41.58577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.305728 -0.240858 -0.414364 -0.233651 -0.046877 -0.004925 -0.430012 -0.437866 -0.432350 -0.399013 -0.359872 -0.403077 -0.771111 0.202195 0.146083 0.221506 -0.336023 -0.371800 -0.221845 -0.216777 0.085289 0.218821 0.239472 0.206146 0.198702 0.206537 0.236308 0.197474 0.201485 0.196818 0.219926 0.194561 0.190971 0.203174 0.200014 0.218304 0.217830 0.228842 0.267217 0.267836 0.237633 0.239600 0.383405 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 C C C C C C C C C C C C C C C C C -0.305728 -0.240858 -0.030959 -0.233651 0.171944 0.234548 -0.025163 0.004980 -0.033391 0.017731 0.025660 0.000111 -0.106134 0.202195 0.146083 0.221506 -0.068805 -0.103964 0.015787 0.022822 0.085289 0.00000 1.06103565e+00 7.33845302e-01 9.70783086e-01 2.44902818e+02 -2.57873157e+00 1.92563213e+02 -6.22058739e+00 1.73081925e+01 1.46546430e+02 -21.0899 -6.8512 -0.0006 -0.0006 0.0006 6.2989 8.1243 25.9768 36.9562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.0147 25.8732 36.8500 41.9103 75.5416 94.4438 118.2302 136.2715 141.9043 171.5671 186.1289 207.4934 221.0155 232.7661 245.6240 252.2988 293.5906 300.2368 329.9355 354.0725 372.9950 390.4977 396.2512 421.7372 439.5999 451.9577 491.1872 516.3852 546.1206 570.4906 601.2513 620.7428 651.7882 677.7150 706.6334 730.3931 738.4085 747.8153 783.6794 786.1289 801.8753 803.0713 809.9627 844.0476 855.3246 880.6054 902.4633 933.4205 949.4639 974.5734 976.2712 989.0812 1003.4411 1008.7563 1018.7091 1035.4383 1054.8869 1056.6175 1090.7371 1105.0773 1113.3891 1117.2835 1129.0808 1146.4120 1164.9888 1166.3594 1177.2458 1203.2827 1218.7602 1236.4284 1249.5780 1253.7308 1271.5406 1276.7744 1291.8883 1302.3389 1311.6323 1318.6471 1331.0941 1339.2330 1343.1472 1348.9966 1362.0800 1370.6890 1374.2299 1381.7699 1387.6142 1430.2005 1459.3097 1461.4086 1465.8322 1470.1013 1472.6933 1477.3506 1480.7149 1485.6614 1491.2693 1580.3643 1601.3588 1615.1255 1645.4751 2952.6494 2965.5499 2968.3330 2969.9592 2972.3074 2980.1626 2986.1777 2998.8142 3008.4393 3010.5767 3016.4843 3023.4771 3026.2352 3037.1196 3047.1747 3066.8044 3077.4970 3138.4457 3152.9012 3167.2931 3178.6486 3524.3786 5.1406 4.0563 7.4475 4.5111 5.0823 5.1316 4.1731 2.6609 4.6436 5.7490 3.5168 2.3175 3.6839 2.0674 1.4043 3.0783 3.2416 4.1854 7.6328 2.3430 4.6571 2.2743 2.9431 3.4500 2.7623 2.0684 2.0885 2.9223 4.2953 1.5254 4.4305 3.2536 5.6030 5.1467 3.8415 2.9268 2.2736 2.1802 4.2972 1.5056 2.5366 3.1834 2.3037 2.1420 3.2948 1.8336 1.4402 1.8214 1.8361 1.5379 1.8156 1.8226 1.3545 5.3000 1.7755 5.2157 2.1934 1.8975 2.6706 1.5940 2.1020 1.9061 1.8771 1.9416 1.6702 1.7500 1.0623 1.2896 1.2747 2.5684 1.3437 1.2629 1.4401 1.1885 1.2110 1.2789 1.4186 2.5555 1.3281 1.4550 1.4351 1.4328 1.4232 1.3921 1.3905 10.2831 1.2369 2.2495 1.0776 1.0889 1.0809 1.0806 1.0591 2.6652 1.0561 1.0745 1.0802 7.2791 6.8366 10.0947 9.2904 1.0604 1.0629 1.0566 1.0633 1.0422 1.0646 1.0744 1.0716 1.0953 1.0875 1.0996 1.0959 1.1001 1.0991 1.0995 1.0983 1.0992 1.0863 1.0910 1.0960 1.0985 1.0640 0.0004 0.0016 0.0060 0.0047 0.0171 0.0270 0.0344 0.0291 0.0551 0.0997 0.0718 0.0588 0.1060 0.0660 0.0499 0.1154 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