Gaussian 09 GINC-KIMIK2025 CBGUSER 000051077 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,22,21,20,18,13,11,6,7,16,12,19,15,10,17,3,8,14,9,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;s4s6;s3s5;s3;s9;s8;s9;s10s11;;s12s14;s10s14;s14;s15;s17;s18s19;s17;s19;s21;s22s23;s4;s5;s6;s6;s7;s7;s11;s12;s13;s16;s1;s2;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1350.inp" -scrdir="/scratch/" chk=000051077.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051077 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 4 35 5 36 6 8 9 5 7 25 8 26 7 27 28 29 30 11 10 12 13 16 13 31 15 32 33 15 16 17 18 34 19 21 20 37 20 22 38 23 39 24 40 24 41 42 1.4251 0.9723 1.4292 0.9725 1.5174 1.4119 1.4314 1.5297 1.5232 1.0964 1.5153 1.0978 1.5284 1.0972 1.0962 1.0965 1.0972 1.3994 1.4099 1.4125 1.3997 1.409 1.3908 1.0876 1.4085 1.0898 1.0885 1.4118 1.4154 1.4413 1.3982 1.0891 1.4191 1.4177 1.3908 1.0886 1.3964 1.4054 1.0884 1.3976 1.0869 1.3913 1.0886 1.3861 1.0861 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 6 8 1 1 1 5 5 7 2 2 2 4 4 8 3 3 3 7 7 27 4 4 4 6 6 29 3 3 5 3 3 10 9 9 13 8 8 13 9 9 15 10 10 11 15 15 16 12 12 14 10 10 14 14 14 19 15 15 20 17 17 20 18 18 19 17 17 23 19 19 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 24 24 24 35 36 8 9 9 5 7 25 7 25 25 4 8 26 8 26 26 7 27 28 27 28 28 6 29 30 29 30 30 5 11 11 10 12 12 13 16 16 13 31 31 15 32 32 11 33 33 16 17 17 14 18 18 14 34 34 19 21 21 20 37 37 20 22 22 19 38 38 23 39 39 24 40 40 24 41 41 23 42 42 107.6163 107.5751 119.7923 120.2389 119.9188 109.1805 110.3028 107.3872 110.6206 110.5879 108.7076 108.4308 109.5907 107.6063 113.7493 109.1681 108.124 114.6685 108.0037 109.9513 109.2639 106.9107 107.8523 111.4195 110.1668 109.6729 108.5019 109.7324 107.249 122.6915 119.424 117.8735 119.2317 124.0645 116.7032 119.7626 120.2669 119.97 120.7229 120.3061 118.9709 122.9866 119.3461 117.6665 120.897 120.654 118.4471 116.3097 119.3424 124.3478 120.5267 119.6191 119.8542 123.2023 117.2759 119.5214 119.1862 124.2249 116.5889 120.9966 120.6552 118.3482 119.8554 120.6563 119.4883 120.7651 118.483 120.7518 122.2004 121.1393 116.6603 121.0135 120.5468 118.4397 119.9905 119.9046 120.1049 119.5504 120.1776 120.272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 35 35 35 36 36 36 8 8 8 9 9 9 6 6 9 9 6 6 8 8 1 1 1 7 7 7 25 25 25 1 1 1 5 5 5 25 25 25 2 2 4 4 26 26 3 3 3 27 27 27 28 28 28 3 3 5 5 3 3 12 12 3 3 10 10 9 9 16 16 9 9 13 13 8 8 31 31 9 9 32 32 16 16 17 17 15 15 17 17 15 15 16 16 12 12 14 14 14 14 21 21 14 14 19 19 15 15 37 37 17 17 22 22 17 17 20 20 17 17 39 39 19 19 40 40 21 21 41 41 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 7 25 4 8 26 7 27 28 7 27 28 5 11 5 11 10 12 10 12 2 8 26 2 8 26 2 8 26 6 29 30 6 29 30 6 29 30 3 11 3 11 3 11 4 29 30 4 29 30 4 29 30 13 31 13 31 13 16 13 16 15 32 15 32 11 33 11 33 14 34 14 34 10 33 10 33 14 18 14 18 12 18 12 18 10 34 10 34 19 21 19 21 20 37 20 37 20 22 20 22 23 39 23 39 19 38 19 38 18 38 18 38 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 -61.0358 177.2103 58.9024 -61.1121 174.1935 56.8479 -16.055 106.0186 -136.5361 166.518 -71.4085 46.0369 1.3994 -179.8317 178.8348 -2.3963 179.6614 -0.0328 2.2376 -177.4566 161.2142 -76.594 44.2532 -77.2242 44.9676 165.8148 43.2679 165.4597 -73.6931 60.7859 -59.6929 -177.5183 -60.1114 179.4098 61.5844 178.2813 57.8025 -60.0229 105.2478 -73.5391 -16.3012 164.9118 -137.7315 43.4815 45.3972 166.8496 -76.264 -75.9891 45.4633 162.3496 167.5442 -71.0034 45.883 1.0789 -179.0257 179.9068 -0.1977 -0.7537 179.501 178.9628 -0.7826 -179.6409 0.6845 0.6578 -179.0168 -0.5717 179.9372 179.1744 -0.3167 0.4269 -179.8038 -179.3179 0.4514 0.4184 179.9205 -179.4785 0.0237 -0.1402 179.8395 179.5395 -0.4808 -0.2495 179.7709 179.8928 -0.0868 0.1083 -179.6561 179.9582 0.1938 0.0429 -179.9602 -179.8027 0.1942 -179.9193 0.0464 0.0605 -179.9738 0.0282 -179.9888 -179.9689 0.0141 179.9919 0.0179 -0.0112 -179.9852 0.0122 179.975 -179.9543 0.0085 -0.0564 179.9816 179.9604 -0.0016 -0.0002 -179.9974 179.9829 -0.0143 -0.0059 -179.9865 179.9691 -0.0115 -0.0175 179.9912 179.9798 -0.0116 0.0204 -179.9883 -179.9991 -0.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13631 LenP2D= 43472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.72D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00522 0.00682 0.01071 0.01218 0.01333 0.01497 0.01737 0.01789 0.01819 0.01863 0.01924 0.01933 0.01940 0.01945 0.01950 0.01981 0.01994 0.02001 0.02007 0.02061 0.02108 0.02123 0.02129 0.02143 0.02153 0.02165 0.02179 0.02189 0.02201 0.02240 0.02959 0.03389 0.04435 0.04601 0.05070 0.05441 0.05901 0.06719 0.07413 0.07973 0.08168 0.08475 0.09458 0.11313 0.13240 0.13390 0.15526 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16070 0.16091 0.17240 0.18332 0.19653 0.22002 0.22396 0.22514 0.22676 0.23349 0.23869 0.23951 0.24485 0.24708 0.24755 0.24973 0.25005 0.25311 0.28546 0.28922 0.29595 0.30234 0.31167 0.33891 0.33990 0.34002 0.34098 0.34137 0.34217 0.34839 0.34941 0.34973 0.34980 0.34994 0.35014 0.35124 0.35156 0.35282 0.35364 0.35802 0.37427 0.37896 0.38947 0.40133 0.40335 0.40760 0.41341 0.41665 0.42742 0.43242 0.43531 0.43610 0.44563 0.44833 0.44926 0.45114 0.45512 0.45849 0.46360 0.46630 0.47190 0.48284 0.52862 0.54037 RFO step: Lambda=-5.50077094D-07. 1 2 3 0.00128096 0.00000330 0.00000000 0.00000317 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.78828 1.87217 2.81204 1.87665 2.87779 2.64892 2.74401 2.92372 2.88989 2.10400 2.86707 2.10938 2.91360 2.09335 2.09012 2.08704 2.09084 2.71797 2.74853 2.68470 2.71658 2.68580 2.62081 2.07155 2.67013 2.06955 2.07128 2.74906 2.66416 2.78146 2.74019 2.06997 2.72333 2.69617 2.60409 2.07190 2.74220 2.69708 2.07195 2.65283 2.06808 2.64877 2.07237 2.68782 2.07026 2.06993 1.91078 1.89616 2.11277 2.09223 2.07800 1.94465 1.86194 1.91481 1.91934 1.89495 1.92836 1.91700 1.86540 1.89511 1.98589 1.89890 1.89957 1.97822 1.89647 1.92079 1.90091 1.89852 1.86552 1.93246 1.91656 1.87466 1.92344 1.92611 1.88952 2.13584 2.10469 2.04262 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0.00000 -0.00003 -0.00002 2.78810 1.87228 2.81126 1.87660 2.87782 2.64907 2.74393 2.92390 2.89001 2.10414 2.86729 2.10966 2.91365 2.09340 2.09022 2.08715 2.09085 2.71780 2.74900 2.68471 2.71650 2.68586 2.62105 2.07163 2.67024 2.06956 2.07130 2.74945 2.66418 2.78152 2.74002 2.06997 2.72387 2.69608 2.60431 2.07193 2.74199 2.69712 2.07201 2.65297 2.06813 2.64889 2.07242 2.68787 2.07031 2.06998 1.91118 1.89661 2.11288 2.09209 2.07802 1.94494 1.86197 1.91511 1.91934 1.89440 1.92831 1.91705 1.86540 1.89568 1.98564 1.89867 1.89949 1.97853 1.89631 1.92075 1.90082 1.89860 1.86539 1.93286 1.91637 1.87471 1.92324 1.92617 1.88940 2.13582 2.10459 2.04273 2.09203 2.14108 2.05006 2.07594 2.09247 2.11476 2.11818 2.06476 2.10013 2.13615 2.09137 2.05565 2.09716 2.07877 2.10723 2.05356 2.07855 2.15107 2.09619 2.10258 2.08442 2.13787 2.04551 2.09980 2.08021 2.14378 2.05919 2.11615 2.06334 2.10369 2.09140 2.09067 2.10111 2.11564 2.10444 2.06311 2.11995 2.09411 2.06913 2.11207 2.07239 2.09873 2.09941 2.09142 2.09236 2.08508 2.10189 2.09621 -0.94595 -3.04116 1.15274 -1.19677 2.92456 0.87784 -0.27875 1.83697 -2.40932 2.88408 -1.28339 0.75351 -0.01603 3.13468 3.10450 -0.02798 -3.13246 0.01655 0.02995 -3.10423 2.91137 -1.28183 0.83860 -1.31080 0.77919 2.89963 0.80053 2.89052 -1.27223 1.03078 -1.09706 3.13528 -1.08084 3.07450 1.02366 3.11152 0.98367 -1.06717 1.87782 -1.27259 -0.24118 2.89160 -2.36116 0.77162 0.82610 2.94991 -1.24752 -1.28709 0.83672 2.92248 2.96896 -1.19042 0.89534 0.00577 -3.11924 -3.12718 0.03100 -0.00997 3.13683 3.12458 -0.01180 -3.14072 0.00910 0.00812 -3.12524 -0.01235 3.13686 3.12397 -0.01001 0.00634 -3.13781 -3.12992 0.00911 0.01487 -3.13447 3.13954 -0.00979 0.00125 -3.14022 3.13477 -0.00670 -0.00698 3.13449 3.13776 -0.00396 0.00315 -3.13580 3.14146 0.00250 0.00338 -3.13828 -3.13488 0.00665 -3.13969 0.00160 0.00203 -3.13986 -0.00086 3.14090 3.14079 -0.00064 -3.14112 0.00105 0.00041 -3.14061 0.00057 3.14151 -3.14072 0.00022 -0.00115 3.14108 3.14028 -0.00068 0.00048 -3.14139 -3.14095 0.00037 0.00000 -3.14134 3.14102 -0.00032 -0.00006 3.14119 -3.14138 -0.00013 -0.00017 -3.14143 3.14116 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000033 0.009875 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.560950e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 4 35 5 36 6 8 9 5 7 25 8 26 7 27 28 29 30 11 10 12 13 16 13 31 15 32 33 15 16 17 18 34 19 21 20 37 20 22 38 23 39 24 40 24 41 42 1.4755 0.9907 1.4881 0.9931 1.5229 1.4017 1.4521 1.5472 1.5293 1.1134 1.5172 1.1162 1.5418 1.1078 1.106 1.1044 1.1064 1.4383 1.4545 1.4207 1.4376 1.4213 1.3869 1.0962 1.413 1.0952 1.0961 1.4547 1.4098 1.4719 1.45 1.0954 1.4411 1.4268 1.378 1.0964 1.4511 1.4272 1.0964 1.4038 1.0944 1.4017 1.0967 1.4223 1.0955 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 4 5 6 6 8 1 1 1 5 5 7 2 2 2 4 4 8 3 3 3 7 7 27 4 4 4 6 6 29 3 3 5 3 3 10 9 9 13 8 8 13 9 9 15 10 10 11 15 15 16 12 12 14 10 10 14 14 14 19 15 15 20 17 17 20 18 18 19 17 17 23 19 19 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 24 24 24 35 36 8 9 9 5 7 25 7 25 25 4 8 26 8 26 26 7 27 28 27 28 28 6 29 30 29 30 30 5 11 11 10 12 12 13 16 16 13 31 31 15 32 32 11 33 33 16 17 17 14 18 18 14 34 34 19 21 21 20 37 37 20 22 22 19 38 38 23 39 39 24 40 40 24 41 41 23 42 42 109.4794 108.6421 121.0528 119.876 119.0604 111.4201 106.6812 109.7103 109.9702 108.5728 110.4869 109.8363 106.8795 108.5819 113.783 108.799 108.8376 113.3437 108.6596 110.0532 108.9141 108.777 106.8864 110.722 109.811 107.4103 110.2049 110.3577 108.2616 122.3749 120.5897 117.0335 119.8595 122.6795 117.4596 118.9521 119.8943 121.153 121.3532 118.2798 120.36 122.3885 119.8207 117.7892 120.1588 119.0822 120.7575 117.6597 119.0871 123.2529 120.1071 120.4566 119.4363 122.4872 117.2008 120.3119 119.1898 122.8239 117.9863 121.242 118.1922 120.5658 119.8375 119.795 120.3675 121.207 120.6078 118.1852 121.4569 119.9809 118.5622 121.0048 118.7426 120.2526 120.2887 119.8419 119.8694 119.4683 120.4404 120.0913 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 35 35 35 36 36 36 8 8 8 9 9 9 6 6 9 9 6 6 8 8 1 1 1 7 7 7 25 25 25 1 1 1 5 5 5 25 25 25 2 2 4 4 26 26 3 3 3 27 27 27 28 28 28 3 3 5 5 3 3 12 12 3 3 10 10 9 9 16 16 9 9 13 13 8 8 31 31 9 9 32 32 16 16 17 17 15 15 17 17 15 15 16 16 12 12 14 14 14 14 21 21 14 14 19 19 15 15 37 37 17 17 22 22 17 17 20 20 17 17 39 39 19 19 40 40 21 21 41 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 7 25 4 8 26 7 27 28 7 27 28 5 11 5 11 10 12 10 12 2 8 26 2 8 26 2 8 26 6 29 30 6 29 30 6 29 30 3 11 3 11 3 11 4 29 30 4 29 30 4 29 30 13 31 13 31 13 16 13 16 15 32 15 32 11 33 11 33 14 34 14 34 10 33 10 33 14 18 14 18 12 18 12 18 10 34 10 34 19 21 19 21 20 37 20 37 20 22 20 22 23 39 23 39 19 38 19 38 18 38 18 38 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 -54.5767 -174.6128 65.687 -68.2075 167.9113 50.6538 -16.0399 105.1836 -138.0955 165.1696 -73.6069 43.1139 -0.9523 179.5675 177.8479 -1.6323 -179.4616 0.9761 1.7237 -177.8385 166.7496 -73.4951 48.0219 -75.1755 44.5798 166.0969 45.8182 165.5736 -72.9094 59.01 -62.9129 179.5693 -61.9559 176.1212 58.6034 178.207 56.284 -61.2337 107.6987 -72.8037 -13.7169 165.7807 -135.2125 44.2852 47.4274 169.1191 -71.3622 -73.6528 48.0389 167.5575 170.1916 -68.1167 51.402 0.3569 -178.6821 -179.1503 1.8107 -0.5549 179.7421 179.0298 -0.6732 -179.9662 0.5081 0.4617 -179.0641 -0.7275 179.7047 178.9717 -0.5961 0.3662 -179.7812 -179.3302 0.5224 0.8509 -179.5886 179.8701 -0.5694 0.0703 -179.9236 179.6052 -0.3887 -0.3933 179.6007 179.7866 -0.2194 0.173 -179.6752 179.985 0.1369 0.1857 -179.8186 -179.6238 0.372 -179.8922 0.0899 0.1139 -179.904 -0.0461 179.9614 179.9579 -0.0346 -179.9744 0.0564 0.0214 -179.9478 0.0298 179.9933 -179.9519 0.0117 -0.0636 179.972 179.9289 -0.0355 0.0269 -179.9881 -179.9656 0.0194 0.0003 -179.9858 179.9699 -0.0162 -0.0048 179.9767 -179.9895 -0.008 -0.009 -179.9905 179.9771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,20,18,13,11,6,7,16,12,19,15,10,17,3,8,14,9,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;s4s6;s3s5;s3;s9;s8;s9;s10s11;;s12s14;s10s14;s14;s15;s17;s18s19;s17;s19;s21;s22s23;s4;s5;s6;s6;s7;s7;s11;s12;s13;s16;s1;s2;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.620347 0.000000 3.344206 3.415873 0.000000 1.425100 2.401011 2.924636 0.000000 2.408970 1.429213 2.569198 1.529652 0.000000 2.930767 3.786946 1.517356 2.521212 2.984732 0.000000 2.420180 3.058730 2.564057 1.523159 2.510165 1.528437 0.000000 3.109980 2.406449 1.411941 2.550072 1.515278 2.534738 2.884595 0.000000 4.602351 4.631596 1.431353 4.344822 3.872678 2.557085 3.882119 2.461376 0.000000 5.435968 4.992501 2.450999 5.185226 4.338516 3.843837 5.004346 2.824493 1.409851 0.000000 4.256478 3.068425 2.427623 3.820310 2.497443 3.817252 4.275460 1.399422 2.813905 2.427481 0.000000 5.408826 5.831144 2.511759 5.257343 5.079064 2.990009 4.486514 3.780749 1.412522 2.402642 4.224295 0.000000 5.283255 4.338374 2.803907 4.962589 3.790769 4.321191 5.147880 2.425160 2.430217 1.399682 1.390801 3.693100 0.000000 7.348670 7.309425 4.325776 7.230908 6.653886 5.277245 6.705480 5.156462 2.894852 2.484482 4.911025 2.448951 3.749372 0.000000 6.730410 7.048779 3.806659 6.631077 6.336946 4.398129 5.891684 4.939161 2.479020 2.814039 5.086749 1.408516 4.213357 1.411835 0.000000 6.741273 6.359649 3.745363 6.562166 5.746853 5.001532 6.281964 4.233311 2.444449 1.408972 3.710333 2.755176 2.432002 1.415398 2.401670 0.000000 8.751347 8.703178 5.766809 8.670113 8.075802 6.677476 8.123223 6.570424 4.335667 3.822652 6.217064 3.758760 4.958101 1.441295 2.462700 2.526398 0.000000 7.652789 8.218833 4.937509 7.610163 7.504985 5.212536 6.706075 6.182973 3.740394 4.211819 6.448846 2.426044 5.611302 2.431811 1.398234 3.693097 2.814482 0.000000 9.464499 9.668567 6.558818 9.425873 9.013975 7.221713 8.713287 7.545653 5.156121 4.949979 7.377174 4.233433 6.200196 2.467001 2.825180 3.793730 1.419122 2.423037 0.000000 8.965055 9.440444 6.199405 8.945189 8.750257 6.582599 8.078800 7.366170 4.905378 5.090635 7.460178 3.706758 6.456395 2.817489 2.427450 4.230351 2.436524 1.390841 1.396356 0.000000 9.646590 9.351957 6.684438 9.554947 8.784057 7.765679 9.153008 7.270510 5.285330 4.446093 6.661989 4.973898 5.299270 2.527038 3.789750 3.037291 1.417747 4.229940 2.413495 3.701435 0.000000 10.844346 11.017523 7.951233 10.824940 10.382102 8.625704 10.117104 8.900293 6.539723 6.232622 8.648235 5.638337 7.409756 3.760979 4.230335 4.977897 2.454165 3.699549 1.405399 2.420116 2.770904 0.000000 10.999375 10.738923 8.052633 10.933435 10.181017 9.081141 10.492988 8.667108 6.640767 5.842751 8.048306 6.210725 6.677657 3.804904 4.925920 4.434270 2.464777 5.067156 2.799025 4.195063 1.397619 2.399845 0.000000 11.544705 11.502670 8.610210 11.511008 10.908285 9.462290 10.927577 9.397806 7.178884 6.610436 8.944491 6.489744 7.617435 4.286666 5.103812 5.240275 2.845978 4.856828 2.434281 3.700219 2.410688 1.391285 1.386129 0.000000 2.041287 2.543261 3.965003 1.096408 2.172890 3.460692 2.143220 3.480081 5.394985 6.205630 4.652862 6.295740 5.885692 8.287949 7.679441 7.595444 9.728933 8.632537 10.482486 9.979609 10.602278 11.883453 11.984839 12.572312 0.000000 2.539509 2.048619 3.346096 2.155827 1.097756 3.880474 3.444065 2.129794 4.519667 4.771452 2.655386 5.785609 4.003823 7.160833 6.973121 6.145544 8.548713 8.188235 9.561037 9.387450 9.149348 10.901464 10.540946 11.344691 2.590268 0.000000 2.754529 4.598294 2.129667 2.891123 3.561596 1.097241 2.155609 3.136801 2.904808 4.199108 4.350039 3.094892 4.770481 5.401563 4.437596 5.252460 6.752567 5.123711 7.201872 6.488382 7.887810 8.589109 9.166490 9.477408 3.838541 4.260619 0.000000 3.963750 4.424469 2.153872 3.433942 3.878822 1.096206 2.124269 3.334563 2.765076 4.121019 4.506033 2.786934 4.813889 5.154519 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0.15445 0.24326 1.17434 0.81395 0.75196 0.55121 0.92748 0.94346 0.76206 0.08803 0.18501 0.24856 1.17436 0.81406 0.75369 0.51736 0.92802 0.94240 0.76054 0.02054 0.11023 0.24396 1.17436 0.81408 0.75425 0.52247 0.94840 0.92754 0.75790 0.15125 -0.03776 0.23924 0.52640 0.26135 0.52523 0.26992 0.51320 0.23028 0.51777 0.26106 0.51631 0.25613 0.51329 0.25271 0.52062 0.23304 0.52133 0.22324 0.52091 0.23475 0.52217 0.24315 0.49993 0.16237 0.50045 0.16433 0.52074 0.23187 0.51991 0.23972 0.52307 0.24916 0.52024 0.23613 0.52052 0.24640 0.52100 0.24431 -2.1710 0.4151 -0.6653 2.3083 -99.7142 -126.3113 -148.4547 -4.5581 3.6730 -7.3569 25.1126 -1.4846 -23.6280 -4.5581 3.6730 -7.3569 -120.1881 9.1128 -6.4747 38.6456 42.9040 -21.6524 -6.0793 1.3897 1.2298 24.9308 -9266.3362 -1629.0670 -349.4826 -326.6132 86.5303 -36.4575 -15.9616 46.4982 0.0604 -2131.5422 -2126.8876 -397.2769 -135.4631 -12.3890 -19.8311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,20,18,13,11,6,7,16,12,19,15,10,17,3,8,14,9,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;s4s6;s3s5;s3;s9;s8;s9;s10s11;;s12s14;s10s14;s14;s15;s17;s18s19;s17;s19;s21;s22s23;s4;s5;s6;s6;s7;s7;s11;s12;s13;s16;s1;s2;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.781829 0.000000 3.311343 3.426851 0.000000 1.475492 2.484059 2.917414 0.000000 2.497638 1.488066 2.558181 1.547166 0.000000 2.867066 3.837942 1.522858 2.526735 2.999836 0.000000 2.410626 3.102141 2.560666 1.529264 2.519627 1.541810 0.000000 3.163723 2.413977 1.401748 2.566873 1.517189 2.546808 2.887921 0.000000 4.578708 4.640552 1.452069 4.358813 3.876417 2.574996 3.898504 2.459827 0.000000 5.482864 5.008322 2.515345 5.241388 4.372106 3.908809 5.061023 2.857554 1.454460 0.000000 4.358630 3.060361 2.466885 3.869545 2.520747 3.871335 4.315399 1.438288 2.839383 2.448110 0.000000 5.333936 5.842038 2.520826 5.252840 5.076848 2.980412 4.485076 3.777521 1.420684 2.457532 4.258595 0.000000 5.368446 4.326167 2.873323 5.016851 3.814360 4.396173 5.202757 2.463301 2.491243 1.437552 1.386874 3.770023 0.000000 7.326484 7.313807 4.356049 7.254500 6.666727 5.300581 6.730212 5.166354 2.904291 2.481935 4.929768 2.484937 3.793753 0.000000 6.662432 7.058918 3.821651 6.633066 6.340999 4.392707 5.894008 4.942336 2.483018 2.849922 5.120781 1.412972 4.287380 1.454739 0.000000 6.783412 6.387037 3.812482 6.624699 5.793152 5.064113 6.341456 4.278707 2.489177 1.421263 3.750777 2.818111 2.490076 1.409815 2.451121 0.000000 8.755862 8.735927 5.827445 8.724002 8.120318 6.727798 8.176390 6.612539 4.375463 3.845207 6.264650 3.818636 5.025494 1.471883 2.522807 2.535685 0.000000 7.608775 8.287117 5.005546 7.657789 7.561700 5.251709 6.754972 6.240053 3.803009 4.299957 6.538432 2.485199 5.737383 2.508444 1.450046 3.777641 2.883012 0.000000 9.452593 9.718035 6.625787 9.483042 9.067363 7.273359 8.771604 7.596398 5.205007 4.993443 7.441325 4.294850 6.288292 2.512424 2.881963 3.824747 1.441122 2.465127 0.000000 8.910282 9.487497 6.250228 8.978035 8.790306 6.606766 8.112282 7.406346 4.946808 5.150926 7.529591 3.747235 6.560553 2.881072 2.464617 4.289066 2.502698 1.378026 1.451109 0.000000 9.656776 9.357537 6.731666 9.596852 8.811443 7.807383 9.193269 7.296891 5.311385 4.439631 6.683369 5.028118 5.332024 2.545331 3.849557 3.018393 1.426750 4.308206 2.458082 3.790436 0.000000 10.853688 11.081710 8.037877 10.902750 10.453446 8.699709 10.197358 8.968638 6.607176 6.286064 8.724362 5.721881 7.505259 3.820281 4.309088 5.015279 2.481511 3.760452 1.427235 2.497350 2.819912 0.000000 11.011781 10.750074 8.106816 10.981838 10.214695 9.129784 10.540870 8.699785 6.673966 5.842876 8.074580 6.271998 6.713746 3.830299 4.991135 4.421759 2.469162 5.142470 2.836597 4.287690 1.403816 2.439104 0.000000 11.564672 11.551218 8.690815 11.584623 10.972020 9.532686 11.001376 9.459428 7.238792 6.647305 9.007196 6.570179 7.694484 4.337271 5.182642 5.262283 2.865762 4.926717 2.462242 3.785511 2.451089 1.401669 1.422336 0.000000 2.127165 2.608917 3.974063 1.113391 2.175016 3.499664 2.184064 3.492548 5.424796 6.264958 4.684014 6.316497 5.926478 8.326777 7.704822 7.664324 9.798284 8.708567 10.561350 10.039421 10.653216 11.982506 12.043249 12.661920 0.000000 2.653922 2.125779 3.346678 2.180083 1.116237 3.903665 3.468702 2.154413 4.531099 4.808799 2.688347 5.790602 4.029288 7.179085 6.984315 6.197360 8.598259 8.250004 9.618664 9.432925 9.181959 10.975732 10.578797 11.412175 2.586379 0.000000 2.625968 4.650077 2.150738 2.874650 3.563729 1.107752 2.170611 3.156825 2.950254 4.290364 4.415718 3.115180 4.867428 5.456990 4.460790 5.343910 6.833944 5.185025 7.282365 6.536560 7.962610 8.692778 9.248584 9.579198 3.855265 4.261715 0.000000 3.909172 4.505035 2.167378 3.470256 3.923826 1.106043 2.167565 3.357129 2.765453 4.169275 4.564131 2.742258 4.885415 5.146767 4.076435 5.139082 6.499434 4.741145 6.890516 6.102037 7.670566 8.298926 8.935445 9.219142 4.324460 4.905945 1.778267 0.000000 2.674940 4.040148 3.501362 2.168687 3.481890 2.184749 1.104413 3.950353 4.740069 6.003886 5.386513 5.094413 6.246162 7.472604 6.489644 7.223896 8.885532 7.172816 9.348046 8.549547 9.985843 10.766153 11.301758 11.662107 2.494662 4.316354 2.434953 2.560631 0.000000 3.363413 2.721432 2.916432 2.139013 2.708427 2.188209 1.106427 3.098772 4.180158 5.236600 4.408233 4.814674 5.302899 6.941198 6.173923 6.506124 8.370604 7.058420 8.998086 8.385159 9.342380 10.408624 10.686731 11.177130 2.491002 3.769574 3.085788 2.455231 1.791569 0.000000 4.725864 2.964680 3.442573 4.182607 2.675474 4.728439 4.899549 2.182738 3.935234 3.447240 1.096215 5.354745 2.159151 5.908002 6.193558 4.645426 7.180778 7.620200 8.417017 8.579453 7.460616 9.658107 8.825555 9.845524 4.802359 2.502747 5.274053 5.482497 5.961940 4.922880 0.000000 5.118196 6.019807 2.762767 5.087314 5.232390 2.613302 4.107039 4.151795 2.182922 3.459619 4.924372 1.095159 4.666724 3.464224 2.153775 3.912855 4.675470 2.673396 4.894577 4.047604 5.972236 6.295201 7.144414 7.288074 6.104793 6.024282 2.607355 2.145575 4.507706 4.509824 6.002270 0.000000 6.324859 5.067771 3.969364 5.988850 4.683940 5.492200 6.263227 3.460743 3.482495 2.190818 2.163237 4.645120 1.096075 4.125303 4.918960 2.717906 5.130014 6.348120 6.501491 6.996194 5.135302 7.587358 6.448883 7.574613 6.843204 4.743709 5.944428 5.959959 7.318415 6.317928 2.501495 5.616155 0.000000 7.532110 6.871113 4.668336 7.354752 6.360716 6.019622 7.210454 4.884654 3.464385 2.154790 4.058907 3.912951 2.677936 2.178590 3.456906 1.095380 2.784397 4.679769 4.211213 4.966960 2.706971 5.186166 4.057820 5.135835 8.358171 6.642362 6.322945 6.155583 8.145066 7.329687 4.767983 5.007884 2.441115 0.000000 0.990710 3.946377 3.900150 2.033101 2.647360 3.738431 3.283589 3.455160 5.112990 5.814701 4.418880 5.992194 5.498304 7.785397 7.262259 7.119037 9.196678 8.281309 9.979784 9.538612 9.995269 11.358586 11.353132 11.986523 2.433770 2.372318 3.503555 4.815978 3.602681 4.127853 4.591637 5.896396 6.351393 7.762754 0.000000 3.984589 0.993082 4.307737 2.723604 2.036004 4.556421 3.572288 3.272557 5.579509 5.952063 3.874239 6.767688 5.196844 8.283442 8.012797 7.339079 9.709318 9.225232 10.693580 10.444543 10.316374 12.061040 11.710822 12.527278 2.441514 2.326651 5.284373 5.259800 4.345388 3.213919 3.586522 6.887112 5.876465 7.793858 4.010703 0.000000 7.409835 8.359955 5.087563 7.492653 7.614819 5.007012 6.460027 6.426149 4.115031 4.914135 6.947061 2.696009 6.328040 3.490811 2.192465 4.641049 3.979340 1.096402 3.463724 2.153529 5.404595 4.649020 6.211660 5.900656 8.501817 8.363628 4.855085 4.381648 6.720422 6.803539 8.042980 2.417124 7.058891 5.618305 8.162568 9.257903 0.000000 9.685697 10.416322 7.157957 9.792160 9.712935 7.358705 8.845975 8.372366 5.919828 6.221046 8.572804 4.637131 7.639477 3.977348 3.463328 5.385494 3.482455 2.153997 2.193365 1.096431 4.649655 2.703528 4.898507 4.101700 10.836692 10.382789 7.227849 6.775305 9.183524 9.130660 9.633704 4.749522 8.091666 6.047855 10.352404 11.362671 2.493834 0.000000 9.410190 8.868191 6.518944 9.302317 8.373420 7.744894 9.043170 6.882068 5.177700 4.067320 6.087848 5.193362 4.704032 2.786492 4.227573 2.707040 2.189472 4.977838 3.457267 4.685416 1.094379 3.913999 2.153468 3.433118 10.329139 8.661454 7.964807 7.725345 9.914949 9.160968 6.757591 6.226294 4.328275 2.030627 9.665940 9.801938 6.059399 5.621385 0.000000 11.464328 11.858150 8.732261 11.548260 11.211029 9.247977 10.753611 9.754627 7.337138 7.170650 9.618447 6.309987 8.448564 4.688837 4.922564 5.968539 3.467871 4.077917 2.178291 2.703837 3.916516 1.096650 3.438030 2.171677 12.623065 11.774610 9.187069 8.768610 11.236902 10.982349 10.586659 6.732361 8.597784 6.225699 12.017562 12.835137 4.779561 2.445592 5.010645 0.000000 11.741419 11.313447 8.856190 11.692857 10.824018 9.969879 11.339575 9.322601 7.454559 6.479451 8.559999 7.190336 7.176012 4.711464 5.968531 5.074150 3.457224 6.214086 3.932131 5.383225 2.168287 3.431117 1.095535 2.185246 12.737710 11.120876 10.118127 9.829971 12.148699 11.459581 9.213431 8.111596 6.753452 4.502143 12.020193 12.256166 7.290857 5.976299 2.472225 4.343785 0.000000 12.645517 12.632353 9.785842 12.678889 12.063122 10.614587 12.087214 10.549560 8.333862 7.729548 10.071840 7.645526 8.745490 5.432629 6.249274 6.335539 3.961100 5.895131 3.456110 4.668208 3.441695 2.172605 2.187491 1.095360 13.756906 12.492858 10.646870 10.281428 12.735373 12.257888 10.888751 8.333038 8.575103 6.148172 13.061593 13.608650 6.816757 4.797160 4.331597 2.509132 2.517131 0.000000 0.7112157 0.1097775 0.0984375 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= 261 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13598 LenP2D= 43242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.84D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.916630808770 -998.048146783489 -0.131515974719 -998.258589447415 -0.210442663926 -998.271252516852 -0.012663069438 -998.275801094912 -0.004548578060 -998.277355483468 -0.001554388556 -998.277393113603 -0.000037630135 -998.277398655974 -0.000005542370 -998.277554497804 -0.000155841831 -998.277554589179 -0.000000091375 -998.277554639990 -0.000000050811 -998.277555195867 -0.000000555877 -998.277555210143 -0.000000014276 -998.277555211173 -0.000000001030 -998.277555211303 -0.000000000130 -998.277555211372 -0.000000000070 -998.277555211 16 9.946981322694e+02 -6.085029739000e+03 2.211865314709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.54154424e-01 1.63308094e-01 -2.61749021e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013053083 -0.022712900 -0.020650127 0.009610605 0.012298493 0.030782634 -0.020957028 -0.000661227 -0.001366357 0.001269430 -0.000564427 0.012909502 0.008057631 -0.008950280 -0.008032917 0.003868782 0.003270355 0.001633655 0.001902115 -0.001585574 -0.005407844 -0.003745532 -0.026379853 0.007117536 -0.004191067 -0.021685038 0.001727542 0.022659924 0.012586968 -0.000860837 0.015861892 0.019910609 -0.003231663 -0.007016764 -0.006277277 0.000856705 -0.021637990 0.023213554 -0.001475036 -0.012578113 0.031327827 -0.001781030 -0.031205437 -0.004091884 0.000614428 0.018193611 -0.000560718 -0.000396160 0.009544300 0.015417473 -0.001055912 0.035541572 -0.028561298 0.001263099 0.013210925 0.010078508 -0.000840045 -0.032950421 -0.035164082 0.002656279 -0.003684121 0.008638525 -0.000475067 0.015703221 0.001099835 -0.000267366 -0.012243394 0.017840203 -0.000972021 0.016293121 -0.015781491 0.000793573 -0.011456386 0.004274908 0.008983543 -0.002711955 0.005363658 -0.012743144 0.001318067 -0.004475339 -0.005273250 0.005980953 -0.004681848 0.002261462 -0.004413574 -0.004409844 -0.001480094 -0.002748171 0.005028145 0.003933636 -0.004908515 0.003667559 0.000111923 -0.000825876 -0.003814069 0.000355607 0.004646975 0.003585447 -0.000161077 0.001441649 0.004459115 -0.000287398 -0.006377245 0.008745292 -0.012493437 -0.017626962 0.002319596 0.003130239 -0.004728143 -0.003340269 0.000247640 0.005251428 -0.002528699 0.000103065 -0.005897120 0.003377040 -0.000149497 -0.000187028 -0.006371557 0.000405683 0.001877099 0.006069614 -0.000413792 0.006804459 0.000024952 -0.000073682 0.035541572 0.011701025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.299742325202 -998.299782784988 -0.000040459786 -998.299782176159 0.000000608829 -998.299980235528 -0.000198059370 -998.299980474402 -0.000000238873 -998.299980575539 -0.000000101138 -998.299980913914 -0.000000338375 -998.299980926405 -0.000000012491 -998.299980926762 -0.000000000356 -998.299980926932 -0.000000000171 -998.299980926946 -0.000000000014 -998.299980926949 -0.000000000003 -998.299980927 12 9.932435791473e+02 -6.044025469782e+03 2.192289580689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 V V V V -18.767658 -18.764751 -9.961428 -9.956251 -9.917783 -9.917393 -9.915499 -9.915217 -9.914246 -9.913875 -9.912672 -9.909073 -9.906509 -9.906044 -9.905156 -9.905129 -9.905077 -9.904725 -9.903388 -9.902320 -9.901533 -9.900617 -9.895360 -9.893991 -0.938431 -0.926166 -0.804435 -0.787110 -0.759757 -0.737233 -0.718652 -0.707972 -0.686852 -0.679730 -0.663769 -0.644318 -0.637855 -0.587854 -0.574310 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22.484001 22.521754 22.550941 22.577422 22.594413 22.610629 22.620008 22.644768 22.652290 22.682752 22.687296 22.693103 22.719865 22.754957 22.764161 22.780165 22.786094 22.808408 22.812304 22.841652 41.499456 41.514694 29.118461 29.118471 15.958270 15.959443 15.953562 15.952612 15.953402 15.952982 15.953546 15.952845 15.952303 15.953086 15.955238 15.955488 15.953107 15.954045 15.954686 15.954270 15.952294 15.952259 15.953609 15.953834 15.956360 15.956272 2.437604 2.595949 1.473688 1.492727 1.527128 1.532190 1.519620 1.600476 1.600428 1.647310 1.610910 1.698326 1.655598 1.473975 1.538573 1.496974 1.418643 1.559246 1.482450 1.471487 1.523655 1.211609 1.434980 1.401552 1.291169 1.261760 1.430108 1.232058 1.301063 1.421726 1.126068 1.332805 1.293281 1.352088 1.376487 1.448389 0.923654 1.402471 1.442270 1.377558 1.224775 1.360020 1.641599 1.612166 1.194771 1.109172 1.513228 1.531217 1.699769 1.800395 1.681821 1.190303 1.131086 1.777489 1.590082 1.411650 1.973077 1.264536 1.266141 1.395543 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2.882592 2.868212 2.289270 2.166949 2.375479 2.511975 2.187213 2.648618 2.389402 2.342451 3.041496 2.491685 2.567568 2.642969 2.495295 2.658219 2.680368 2.867160 2.901245 2.989909 2.931758 2.870430 2.919854 2.913324 2.921147 2.915851 2.850685 2.958399 2.988632 2.674108 2.822765 2.727873 2.690669 2.864349 2.757482 2.759700 2.868214 2.888778 2.765806 2.788661 2.904277 3.022734 2.943773 2.933408 2.990999 3.153425 3.075949 2.925568 3.070166 2.870252 2.905295 3.007335 2.872142 2.964467 2.937791 4.816187 4.846714 57.412725 57.410453 57.408363 57.416715 57.403875 57.401594 57.405822 57.410533 57.407436 57.410691 57.400388 57.401406 57.394884 57.393168 57.403840 57.406282 57.397580 57.388066 57.398134 57.398485 57.386212 57.384615 105.850090 105.848331 9.932435791473D+02 PT3546.300S 2017-05-16T07:03:49.000+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 42 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.422605 -0.413592 0.073707 -0.197095 -0.332346 -0.516302 -0.451000 0.427115 0.224208 0.524995 -0.447869 -0.701966 -0.528300 0.232054 0.525575 -0.681968 0.200533 -0.541338 0.452573 -0.515611 -0.384812 -0.446064 -0.265147 -0.251729 0.212257 0.204850 0.256521 0.221161 0.227555 0.234002 0.246345 0.255432 0.244336 0.234681 0.337700 0.335214 0.247387 0.240376 0.227776 0.243622 0.233083 0.234685 0.00000 -9.91739 -9.91550 -9.91522 -9.91425 -9.91388 -9.91267 -9.90907 -9.90651 -9.90604 -9.90516 -9.90513 -9.90508 -9.90473 -9.90339 -9.90232 -9.90153 -9.90062 -9.89536 -9.89399 -0.93843 -0.92617 -0.80444 -0.78711 -0.75976 -0.73723 -0.71865 -0.70797 -0.68685 -0.67973 -0.66377 -0.64432 -0.63786 -0.58785 -0.57431 -0.56220 -0.55346 -0.54409 -0.52340 -0.50744 -0.48953 -0.47086 -0.46855 -0.45543 -0.45355 -0.44112 -0.43325 -0.41750 -0.40569 -0.39534 -0.39069 -0.38432 -0.38220 -0.37745 -0.36969 -0.36540 -0.35908 -0.35599 -0.34529 -0.33535 -0.33464 -0.32838 -0.32634 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0.64050 0.65075 0.66123 0.66684 0.67364 0.69275 0.69448 0.71857 0.73716 0.76372 0.78691 0.79464 0.80329 0.81615 0.83210 0.83505 0.86044 0.87773 0.88313 0.89855 0.91770 0.92915 0.93664 0.93966 0.95067 0.97050 0.97230 0.98885 0.99355 1.00148 1.00658 1.01062 1.01566 1.02813 1.06245 1.07038 1.09827 1.11339 1.12583 1.12905 1.14910 1.16846 1.17187 1.17469 1.19824 1.20751 1.22130 1.23060 1.24615 1.25893 1.28042 1.30876 1.32017 1.33279 1.38495 1.40192 1.42132 1.43167 1.46001 1.48809 1.52468 1.69929 1.74140 22.26528 22.43147 22.48400 22.52175 22.55094 22.57742 22.59441 22.61063 22.62001 22.64477 22.65229 22.68275 22.68730 22.69310 22.71987 22.75496 22.76416 22.78016 22.78609 22.80841 22.81230 22.84165 41.49946 41.51469 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 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-0.00063 0.00020 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S 1.13237 0.85945 0.94459 0.92688 1.29695 1.17300 0.96281 0.49439 0.41996 0.23431 1.13242 0.85938 0.94991 0.92543 1.03212 1.30764 1.07817 0.26813 0.51023 0.37108 1.17438 0.81367 0.75048 0.46162 0.91296 0.91085 0.75388 -0.07406 -0.01600 0.21704 1.17448 0.81402 0.74013 0.59165 0.93122 0.88611 0.71599 0.20653 0.05512 0.03391 1.17445 0.81388 0.73557 0.67365 0.89565 0.89174 0.75944 0.15399 0.14155 0.09018 1.17421 0.81417 0.72010 0.65533 0.87485 0.88307 0.93180 0.09467 0.16681 0.18970 1.17425 0.81417 0.72229 0.64561 0.86121 0.90404 0.91164 0.07294 0.15683 0.18121 1.17432 0.81381 0.75030 0.43859 0.89192 0.92329 0.78995 -0.16984 -0.23091 0.22872 1.17431 0.81368 0.74603 0.51116 0.92083 0.91491 0.77987 -0.08291 -0.20107 0.21525 1.17434 0.81375 0.75299 0.44795 0.92722 0.91510 0.76726 -0.17322 -0.33490 0.20142 1.17437 0.81397 0.75086 0.56421 0.93808 0.92402 0.75475 0.12426 0.11392 0.24895 1.17432 0.81381 0.74364 0.63032 0.92302 0.93966 0.76296 0.19440 0.25402 0.26402 1.17435 0.81397 0.74854 0.57195 0.93027 0.92535 0.76721 0.17082 0.16450 0.25318 1.17433 0.81369 0.74776 0.49108 0.91368 0.91900 0.77538 -0.11312 -0.18378 0.21613 1.17434 0.81375 0.75148 0.45914 0.92986 0.91002 0.77006 -0.15921 -0.34976 0.20613 1.17432 0.81382 0.74358 0.61363 0.92143 0.93881 0.76709 0.21078 0.23653 0.25651 1.17434 0.81373 0.74985 0.48130 0.90952 0.91951 0.77530 -0.10573 -0.12853 0.21746 1.17437 0.81395 0.74968 0.57053 0.93423 0.92410 0.75872 0.16898 0.16520 0.25221 1.17435 0.81381 0.75445 0.45545 0.92367 0.91386 0.76922 -0.16229 -0.26668 0.20769 1.17437 0.81396 0.74924 0.57007 0.93901 0.91682 0.76001 0.19221 0.10844 0.25380 1.17436 0.81399 0.75058 0.54969 0.92894 0.92921 0.76065 0.06664 0.14746 0.24645 1.17438 0.81399 0.75179 0.56089 0.91719 0.93817 0.75817 0.08674 0.18082 0.25342 1.17441 0.81410 0.75304 0.53631 0.91987 0.93106 0.75444 0.01940 0.10949 0.24811 1.17441 0.81413 0.75362 0.53930 0.93932 0.91356 0.75415 0.14667 -0.02935 0.24523 0.51753 0.27808 0.51593 0.28103 0.50793 0.23590 0.51379 0.26761 0.51297 0.26166 0.50915 0.26251 0.51646 0.24326 0.51824 0.22931 0.51674 0.24143 0.51881 0.24891 0.49045 0.17615 0.49055 0.17517 0.51659 0.24112 0.51584 0.25046 0.51955 0.25614 0.51639 0.24460 0.51624 0.25673 0.51615 0.25519 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.444718 -0.434508 0.095184 -0.149165 -0.330092 -0.504727 -0.444175 0.389846 0.207939 0.508104 -0.407394 -0.700178 -0.520130 0.245851 0.494194 -0.676505 0.193241 -0.511956 0.416463 -0.477932 -0.367965 -0.435542 -0.260227 -0.251048 0.204397 0.203046 0.256169 0.218603 0.225374 0.228345 0.240278 0.252458 0.241835 0.232279 0.333399 0.334275 0.242287 0.233698 0.224308 0.239002 0.227031 0.228656 0.00000 -8.18194372e-01 2.82665634e-01 -3.38060143e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0796 0.7185 -0.8593 2.3621 -101.6000 -126.0856 -148.5111 -6.3891 4.0916 -6.9424 23.7989 -0.6867 -23.1122 -6.3891 4.0916 -6.9424 -101.2606 12.8427 -10.7769 39.5055 54.7126 -20.2076 -12.0924 2.2405 2.9436 23.4684 -9495.7860 -1697.0816 -350.0680 -408.2334 59.3086 -57.1025 -25.3708 73.6751 -7.8258 -2145.7309 -2140.0457 -415.6306 -124.0003 -19.7074 -23.8538 0 -998.2999809 2.784E-9 7.302E-5 17.6938865,-0.5105661,-17.1833204,-4.7501554,3.0419866,-5.1614884 C01 [X(C22H18O2)] -0.8181944 0.2826656 -0.3380601 @ -0.000036727 -0.000029352 0.000125934 0.000109991 -0.000152452 -0.000220663 -0.000016068 -0.000009828 -0.000006183 0.000056472 -0.000122631 -0.000197815 -0.000165902 0.000180161 0.000376067 -0.000016855 0.000027405 0.000020414 0.000047365 0.000011016 0.000005551 0.000058780 0.000028764 0.000014956 -0.000079188 -0.000161951 -0.000009687 0.000089375 0.000200154 -0.000015376 -0.000067973 -0.000086243 -0.000007058 -0.000042130 0.000035009 0.000004160 0.000050153 0.000013014 0.000006711 0.000000635 0.000133661 -0.000007050 -0.000073670 -0.000184900 0.000012628 0.000044992 -0.000044474 0.000003243 -0.000035826 0.000186447 -0.000008427 -0.000034908 0.000023158 -0.000000341 0.000106286 -0.000204026 0.000007553 0.000013630 0.000055141 -0.000001627 -0.000040141 -0.000041590 0.000000528 -0.000000592 0.000035603 -0.000002281 0.000028343 0.000020630 -0.000003609 0.000033756 0.000015831 -0.000002990 -0.000055751 0.000041572 0.000057317 -0.000026623 0.000013520 -0.000091194 0.000018048 -0.000023332 -0.000007202 0.000030349 -0.000017959 0.000023934 -0.000013995 -0.000025311 -0.000016008 -0.000001354 -0.000005247 0.000014253 0.000010124 0.000042873 -0.000014112 0.000010163 -0.000013129 0.000002870 -0.000019914 0.000021836 -0.000008144 -0.000001467 0.000009168 -0.000003390 0.000021899 0.000043944 -0.000066312 -0.000022032 0.000047196 0.000015106 0.000027972 -0.000030801 0.000002580 -0.000011944 -0.000036521 0.000002435 -0.000007730 0.000016822 -0.000002150 0.000002604 -0.000023526 0.000001044 -0.000011654 0.000028601 -0.000004333 0.000021509 -0.000018252 -0.000001331 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,20,18,13,11,6,7,16,12,19,15,10,17,3,8,14,9,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;s4s6;s3s5;s3;s9;s8;s9;s10s11;;s12s14;s10s14;s14;s15;s17;s18s19;s17;s19;s21;s22s23;s4;s5;s6;s6;s7;s7;s11;s12;s13;s16;s1;s2;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000051077 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,22,21,20,18,13,11,6,7,16,12,19,15,10,17,3,8,14,9,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;s4s6;s3s5;s3;s9;s8;s9;s10s11;;s12s14;s10s14;s14;s15;s17;s18s19;s17;s19;s21;s22s23;s4;s5;s6;s6;s7;s7;s11;s12;s13;s16;s1;s2;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1974.inp" -scrdir="/scratch/" chk=000051077-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 000051077 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000338 0.000069 0.009498 0.002624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.498376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1860.1922974383 276 648 276 83 83 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 42 42 42 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 0 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,20,18,13,11,6,7,16,12,19,15,10,17,3,8,14,9,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;s4s6;s3s5;s3;s9;s8;s9;s10s11;;s12s14;s10s14;s14;s15;s17;s18s19;s17;s19;s21;s22s23;s4;s5;s6;s6;s7;s7;s11;s12;s13;s16;s1;s2;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.781829 0.000000 3.311343 3.426850 0.000000 1.475492 2.484059 2.917413 0.000000 2.497638 1.488066 2.558181 1.547167 0.000000 2.867066 3.837941 1.522859 2.526735 2.999837 0.000000 2.410626 3.102141 2.560666 1.529264 2.519627 1.541810 0.000000 3.163723 2.413977 1.401747 2.566872 1.517189 2.546808 2.887921 0.000000 4.578708 4.640551 1.452070 4.358813 3.876416 2.574996 3.898503 2.459827 0.000000 5.482863 5.008322 2.515345 5.241388 4.372106 3.908809 5.061023 2.857554 1.454459 0.000000 4.358630 3.060360 2.466885 3.869545 2.520747 3.871336 4.315400 1.438289 2.839383 2.448110 0.000000 5.333936 5.842038 2.520826 5.252839 5.076848 2.980412 4.485075 3.777520 1.420685 2.457531 4.258595 0.000000 5.368445 4.326167 2.873323 5.016851 3.814360 4.396174 5.202757 2.463301 2.491243 1.437553 1.386874 3.770023 0.000000 7.326483 7.313806 4.356049 7.254499 6.666726 5.300581 6.730212 5.166353 2.904290 2.481935 4.929768 2.484937 3.793753 0.000000 6.662432 7.058918 3.821651 6.633067 6.341000 4.392708 5.894008 4.942336 2.483019 2.849922 5.120781 1.412973 4.287381 1.454739 0.000000 6.783412 6.387037 3.812483 6.624699 5.793152 5.064114 6.341456 4.278708 2.489177 1.421263 3.750777 2.818111 2.490076 1.409815 2.451122 0.000000 8.755862 8.735926 5.827445 8.724002 8.120318 6.727799 8.176390 6.612539 4.375463 3.845207 6.264650 3.818636 5.025494 1.471883 2.522807 2.535685 0.000000 7.608775 8.287117 5.005546 7.657789 7.561701 5.251710 6.754972 6.240053 3.803009 4.299956 6.538432 2.485200 5.737384 2.508444 1.450046 3.777641 2.883012 0.000000 9.452593 9.718035 6.625788 9.483043 9.067363 7.273359 8.771604 7.596398 5.205008 4.993443 7.441325 4.294851 6.288292 2.512424 2.881963 3.824747 1.441123 2.465127 0.000000 8.910281 9.487497 6.250228 8.978036 8.790306 6.606767 8.112282 7.406346 4.946809 5.150926 7.529591 3.747236 6.560553 2.881072 2.464617 4.289066 2.502698 1.378026 1.451109 0.000000 9.656775 9.357537 6.731666 9.596851 8.811442 7.807383 9.193269 7.296891 5.311385 4.439630 6.683369 5.028118 5.332023 2.545332 3.849556 3.018392 1.426750 4.308206 2.458082 3.790436 0.000000 10.853688 11.081710 8.037878 10.902751 10.453446 8.699710 10.197359 8.968638 6.607177 6.286064 8.724362 5.721882 7.505259 3.820281 4.309089 5.015279 2.481511 3.760453 1.427235 2.497350 2.819913 0.000000 11.011781 10.750074 8.106817 10.981838 10.214696 9.129785 10.540870 8.699786 6.673967 5.842876 8.074581 6.271999 6.713747 3.830300 4.991135 4.421759 2.469163 5.142470 2.836597 4.287690 1.403817 2.439104 0.000000 11.564672 11.551217 8.690815 11.584623 10.972020 9.532686 11.001375 9.459428 7.238792 6.647304 9.007196 6.570179 7.694484 4.337271 5.182641 5.262282 2.865762 4.926716 2.462242 3.785510 2.451089 1.401668 1.422335 0.000000 2.127166 2.608918 3.974062 1.113391 2.175016 3.499664 2.184064 3.492548 5.424796 6.264958 4.684015 6.316497 5.926478 8.326777 7.704822 7.664325 9.798284 8.708568 10.561351 10.039422 10.653215 11.982506 12.043250 12.661919 0.000000 2.653922 2.125780 3.346678 2.180083 1.116238 3.903665 3.468703 2.154413 4.531098 4.808800 2.688347 5.790602 4.029288 7.179084 6.984315 6.197361 8.598259 8.250004 9.618665 9.432926 9.181959 10.975732 10.578797 11.412175 2.586379 0.000000 2.625968 4.650078 2.150739 2.874650 3.563730 1.107752 2.170612 3.156825 2.950254 4.290364 4.415718 3.115179 4.867428 5.456989 4.460790 5.343911 6.833944 5.185025 7.282365 6.536560 7.962609 8.692778 9.248584 9.579198 3.855265 4.261715 0.000000 3.909172 4.505034 2.167378 3.470256 3.923826 1.106042 2.167565 3.357129 2.765453 4.169275 4.564131 2.742258 4.885415 5.146767 4.076435 5.139082 6.499433 4.741145 6.890516 6.102037 7.670566 8.298927 8.935445 9.219141 4.324460 4.905944 1.778267 0.000000 2.674941 4.040147 3.501362 2.168687 3.481890 2.184748 1.104413 3.950353 4.740069 6.003885 5.386513 5.094413 6.246162 7.472603 6.489644 7.223896 8.885533 7.172817 9.348046 8.549548 9.985843 10.766154 11.301759 11.662107 2.494661 4.316354 2.434953 2.560631 0.000000 3.363413 2.721432 2.916432 2.139013 2.708427 2.188209 1.106427 3.098772 4.180158 5.236600 4.408233 4.814675 5.302899 6.941198 6.173923 6.506125 8.370604 7.058421 8.998087 8.385160 9.342380 10.408624 10.686732 11.177130 2.491001 3.769574 3.085788 2.455231 1.791569 0.000000 4.725864 2.964680 3.442574 4.182607 2.675474 4.728439 4.899549 2.182738 3.935234 3.447241 1.096215 5.354745 2.159151 5.908002 6.193559 4.645427 7.180778 7.620201 8.417017 8.579453 7.460616 9.658107 8.825555 9.845524 4.802360 2.502747 5.274054 5.482497 5.961940 4.922881 0.000000 5.118196 6.019807 2.762767 5.087315 5.232390 2.613302 4.107039 4.151795 2.182923 3.459618 4.924372 1.095158 4.666724 3.464223 2.153775 3.912855 4.675469 2.673396 4.894577 4.047604 5.972236 6.295201 7.144414 7.288073 6.104794 6.024282 2.607355 2.145575 4.507707 4.509825 6.002271 0.000000 6.324858 5.067771 3.969365 5.988850 4.683939 5.492201 6.263227 3.460743 3.482495 2.190819 2.163237 4.645120 1.096075 4.125303 4.918961 2.717906 5.130014 6.348120 6.501491 6.996194 5.135301 7.587358 6.448883 7.574613 6.843204 4.743709 5.944428 5.959959 7.318415 6.317928 2.501495 5.616156 0.000000 7.532110 6.871112 4.668336 7.354752 6.360716 6.019623 7.210454 4.884654 3.464385 2.154791 4.058907 3.912951 2.677936 2.178591 3.456907 1.095379 2.784396 4.679769 4.211213 4.966960 2.706971 5.186166 4.057820 5.135835 8.358171 6.642362 6.322946 6.155583 8.145066 7.329688 4.767983 5.007884 2.441115 0.000000 0.990710 3.946377 3.900150 2.033102 2.647361 3.738431 3.283589 3.455160 5.112990 5.814701 4.418881 5.992193 5.498305 7.785397 7.262260 7.119038 9.196678 8.281310 9.979785 9.538612 9.995269 11.358587 11.353133 11.986523 2.433770 2.372318 3.503555 4.815978 3.602681 4.127853 4.591637 5.896396 6.351393 7.762754 0.000000 3.984590 0.993083 4.307736 2.723604 2.036004 4.556422 3.572288 3.272557 5.579509 5.952063 3.874239 6.767688 5.196844 8.283441 8.012797 7.339079 9.709318 9.225232 10.693580 10.444543 10.316374 12.061041 11.710822 12.527278 2.441514 2.326651 5.284374 5.259800 4.345388 3.213919 3.586522 6.887113 5.876465 7.793858 4.010704 0.000000 7.409835 8.359954 5.087563 7.492652 7.614819 5.007012 6.460026 6.426149 4.115030 4.914134 6.947061 2.696009 6.328039 3.490811 2.192465 4.641049 3.979340 1.096402 3.463724 2.153530 5.404595 4.649021 6.211660 5.900656 8.501817 8.363627 4.855084 4.381648 6.720422 6.803539 8.042980 2.417124 7.058890 5.618305 8.162568 9.257903 0.000000 9.685697 10.416321 7.157957 9.792159 9.712935 7.358705 8.845975 8.372366 5.919828 6.221045 8.572804 4.637131 7.639477 3.977348 3.463327 5.385494 3.482455 2.153996 2.193365 1.096431 4.649655 2.703529 4.898507 4.101700 10.836692 10.382789 7.227848 6.775305 9.183524 9.130660 9.633704 4.749521 8.091666 6.047855 10.352404 11.362671 2.493834 0.000000 9.410189 8.868190 6.518944 9.302316 8.373419 7.744894 9.043170 6.882068 5.177700 4.067320 6.087848 5.193362 4.704032 2.786492 4.227573 2.707040 2.189471 4.977837 3.457267 4.685415 1.094379 3.913999 2.153468 3.433118 10.329139 8.661454 7.964807 7.725344 9.914948 9.160968 6.757591 6.226293 4.328274 2.030626 9.665940 9.801937 6.059399 5.621385 0.000000 11.464328 11.858150 8.732261 11.548260 11.211029 9.247977 10.753611 9.754627 7.337139 7.170650 9.618447 6.309987 8.448564 4.688838 4.922564 5.968539 3.467871 4.077916 2.178291 2.703837 3.916517 1.096651 3.438031 2.171677 12.623065 11.774611 9.187069 8.768610 11.236902 10.982349 10.586659 6.732360 8.597784 6.225700 12.017562 12.835137 4.779561 2.445592 5.010645 0.000000 11.741418 11.313447 8.856190 11.692856 10.824018 9.969880 11.339575 9.322601 7.454559 6.479451 8.559999 7.190336 7.176012 4.711464 5.968531 5.074149 3.457224 6.214085 3.932130 5.383224 2.168287 3.431117 1.095534 2.185245 12.737709 11.120876 10.118126 9.829971 12.148699 11.459581 9.213431 8.111595 6.753452 4.502143 12.020193 12.256166 7.290857 5.976298 2.472225 4.343786 0.000000 12.645517 12.632353 9.785843 12.678889 12.063122 10.614587 12.087214 10.549560 8.333862 7.729548 10.071841 7.645526 8.745490 5.432629 6.249274 6.335539 3.961101 5.895131 3.456110 4.668208 3.441696 2.172604 2.187492 1.095360 13.756907 12.492859 10.646870 10.281428 12.735373 12.257888 10.888751 8.333038 8.575103 6.148173 13.061593 13.608651 6.816757 4.797160 4.331597 2.509132 2.517132 0.000000 C22H18O2 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 0 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,20,18,13,11,6,7,16,12,19,15,10,17,3,8,14,9,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;s4s6;s3s5;s3;s9;s8;s9;s10s11;;s12s14;s10s14;s14;s15;s17;s18s19;s17;s19;s21;s22s23;s4;s5;s6;s6;s7;s7;s11;s12;s13;s16;s1;s2;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7112156 0.1097775 0.0984375 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= 16290 NPrTT= 83994 LenC2= 13598 LenP2D= 43242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.84D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.965824555472 -998.086975531522 -0.121150976050 -998.275305888296 -0.188330356774 -998.291000480857 -0.015694592561 -998.297770280936 -0.006769800079 -998.299707949086 -0.001937668149 -998.299766279443 -0.000058330357 -998.299774767269 -0.000008487827 -998.299777534644 -0.000002767375 -998.299981823565 -0.000204288921 -998.299982365253 -0.000000541689 -998.299982155387 0.000000209866 -998.299982465717 -0.000000310330 -998.299982478943 -0.000000013226 -998.299982479395 -0.000000000452 -998.299982479518 -0.000000000123 -998.299982479561 -0.000000000043 -998.299982480 17 9.932435526317e+02 -6.044025348066e+03 2.192289515516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272003. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.50D+03 2.20D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.66D+02 2.54D+00. 126 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.59D+00 8.62D-02. 126 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 7.06D-04 1.37D-03. 92 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.10D-07 2.38D-05. 12 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.35D-11 3.09D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 4.97D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 610 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 477.793 14.919 249.578 -3.781 8.673 117.087 899.029 46.881 570.743 -7.867 23.111 195.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4677.300S 2017-05-16T07:23:39.000+02:00 -18.76766 -18.76475 -9.96143 -9.95625 -9.91778 -9.91739 -9.91550 -9.91522 -9.91425 -9.91388 -9.91267 -9.90907 -9.90651 -9.90604 -9.90516 -9.90513 -9.90508 -9.90473 -9.90339 -9.90232 -9.90153 -9.90062 -9.89536 -9.89399 -0.93843 -0.92617 -0.80444 -0.78711 -0.75976 -0.73723 -0.71865 -0.70797 -0.68685 -0.67973 -0.66377 -0.64432 -0.63786 -0.58785 -0.57431 -0.56219 -0.55346 -0.54409 -0.52340 -0.50744 -0.48953 -0.47086 -0.46855 -0.45543 -0.45355 -0.44112 -0.43325 -0.41750 -0.40569 -0.39534 -0.39069 -0.38432 -0.38220 -0.37745 -0.36969 -0.36540 -0.35908 -0.35599 -0.34529 -0.33535 -0.33464 -0.32838 -0.32634 -0.31389 -0.31043 -0.29715 -0.29596 -0.29241 -0.28261 -0.27968 -0.27173 -0.27023 -0.25421 -0.23878 -0.23457 -0.22026 -0.21644 -0.19838 -0.17631 -0.08442 -0.06447 -0.03633 -0.02502 0.00010 0.01508 0.03090 0.04012 0.06548 0.09218 0.09757 0.10280 0.10575 0.10738 0.11287 0.11818 0.12234 0.12359 0.12958 0.13293 0.13610 0.14159 0.15013 0.15458 0.15690 0.16346 0.16885 0.18112 0.18811 0.19288 0.19566 0.20341 0.20620 0.21681 0.21861 0.22174 0.22541 0.23220 0.23375 0.24073 0.24207 0.25070 0.26034 0.26063 0.26759 0.27861 0.28053 0.29255 0.29747 0.29913 0.30657 0.31659 0.31903 0.32573 0.33151 0.33209 0.33522 0.33925 0.34203 0.34709 0.35395 0.36037 0.36136 0.36600 0.36976 0.37183 0.37410 0.37496 0.38013 0.38386 0.38653 0.39360 0.39597 0.40468 0.40603 0.41633 0.41907 0.42173 0.42614 0.43079 0.43478 0.43692 0.44014 0.45087 0.46175 0.46396 0.48087 0.49046 0.49295 0.50462 0.50993 0.51654 0.52035 0.54135 0.54915 0.55162 0.55791 0.56213 0.57364 0.58277 0.60066 0.60671 0.60939 0.61799 0.62339 0.63039 0.64050 0.65075 0.66123 0.66684 0.67364 0.69275 0.69448 0.71857 0.73716 0.76372 0.78692 0.79464 0.80329 0.81615 0.83211 0.83505 0.86044 0.87773 0.88313 0.89855 0.91771 0.92915 0.93664 0.93966 0.95066 0.97050 0.97230 0.98885 0.99355 1.00149 1.00658 1.01063 1.01566 1.02813 1.06245 1.07038 1.09827 1.11339 1.12583 1.12906 1.14909 1.16846 1.17188 1.17469 1.19824 1.20751 1.22130 1.23060 1.24615 1.25893 1.28042 1.30876 1.32017 1.33280 1.38495 1.40193 1.42132 1.43167 1.46001 1.48809 1.52468 1.69929 1.74140 22.26528 22.43147 22.48400 22.52175 22.55094 22.57742 22.59441 22.61063 22.62001 22.64477 22.65229 22.68275 22.68730 22.69310 22.71987 22.75496 22.76416 22.78016 22.78609 22.80841 22.81230 22.84165 41.49945 41.51469 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.444705 -0.434510 0.095199 -0.149195 -0.330064 -0.504728 -0.444147 0.389831 0.207956 0.508108 -0.407393 -0.700202 -0.520136 0.245849 0.494175 -0.676498 0.193234 -0.511967 0.416473 -0.477931 -0.367945 -0.435545 -0.260232 -0.251040 0.204393 0.203046 0.256166 0.218603 0.225369 0.228336 0.240281 0.252454 0.241831 0.232281 0.333402 0.334277 0.242284 0.233698 0.224304 0.239001 0.227033 0.228653 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.111303 -0.100233 0.095199 0.055198 -0.127018 -0.029958 0.009559 0.389831 0.207956 0.508108 -0.167112 -0.447748 -0.278305 0.245849 0.494175 -0.444216 0.193234 -0.269683 0.416473 -0.244233 -0.143641 -0.196544 -0.033199 -0.022387 0.00000 8.16007779e-01 2.83919636e-01 3.42246096e-01 4.77793253e+02 1.49194044e+01 2.49578001e+02 -3.78060255e+00 8.67276071e+00 1.17086724e+02 -9.2638 -3.6516 -0.0007 -0.0006 0.0006 8.4054 30.9622 44.1691 67.7826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8573 44.1578 67.7421 84.8556 113.7201 146.7012 157.5318 188.6700 204.3419 219.4890 222.4590 245.2316 266.0702 286.1462 297.0584 328.4367 340.8904 377.7543 398.8999 411.4046 428.6587 453.6293 458.6267 478.2966 499.0794 519.1893 520.5856 536.0517 551.6274 563.1171 598.3057 626.8907 655.1454 690.9049 708.6546 713.5384 730.5864 750.9149 757.1145 771.3517 800.3751 807.7533 820.2374 827.9619 853.6190 871.4096 885.7117 887.1650 907.2421 916.9069 923.0207 937.8259 945.1717 956.2675 970.3054 982.3750 991.3255 994.1486 1003.3232 1041.7589 1058.9736 1089.0912 1095.2636 1106.8676 1153.5763 1156.0845 1162.4163 1177.8208 1182.2773 1200.9716 1204.0620 1215.2964 1223.2051 1235.3737 1246.3429 1255.2990 1287.9136 1290.7671 1296.8568 1311.3368 1326.1384 1344.2380 1357.3577 1366.5981 1385.6433 1394.5086 1402.2156 1408.3277 1429.1441 1436.6191 1443.6106 1454.9439 1456.4649 1463.7933 1474.7996 1509.1180 1559.3869 1572.2107 1601.1356 1618.0835 1628.0409 1633.1647 2901.7334 2936.2932 2983.4916 3009.0967 3035.6120 3072.2100 3117.7542 3120.1963 3121.7635 3129.8126 3135.4612 3140.4403 3143.7882 3145.0113 3149.9377 3164.8111 3526.3585 3556.1921 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