Gaussian 09 GINC-KIMIK2074 CBGUSER 000293698 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,19,18,17,13,8,14,9,10,7,16,11,12,6,5,4,15,3,2,1/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,18.3,20.1/rA:42OO1NCC3C3CCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5;s3;s6;s1s10;s4;s8s11;s9;s2s6s7;s12s14;s12;s16;s17;s18s19;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7339.inp" -scrdir="/scratch/" chk=000293698.chk nprocshared=4 mem=3GB #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 000293698 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 16 17 17 18 18 19 19 20 21 21 21 11 21 15 4 5 9 7 12 22 6 8 10 15 15 23 24 13 25 26 14 27 28 11 29 30 13 31 16 17 32 33 16 34 35 18 19 36 20 37 20 38 39 40 41 42 1.4539 1.4364 1.215 1.5046 1.3964 1.4848 1.5365 1.5189 1.1291 1.3705 1.51 1.4962 1.4563 1.5253 1.1086 1.1096 1.5353 1.1078 1.1138 1.5368 1.1167 1.1129 1.5389 1.1135 1.1119 1.5432 1.1099 1.4063 1.4028 1.1061 1.1085 1.5008 1.1073 1.1108 1.4013 1.3966 1.09 1.3965 1.0883 1.3989 1.0888 1.089 1.093 1.0944 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 11 4 4 5 3 3 3 7 7 12 3 3 6 5 5 10 4 4 4 15 15 23 5 5 5 13 13 25 3 3 3 14 14 27 6 6 6 11 11 29 1 1 1 10 10 13 4 4 16 8 8 8 11 11 32 9 9 9 16 16 34 2 2 6 12 12 14 12 12 19 16 16 20 17 17 20 18 18 19 1 1 1 40 40 41 1 3 3 3 4 4 4 4 4 4 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 5 9 9 7 12 22 12 22 22 6 8 8 10 15 15 15 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 10 13 31 13 31 31 16 17 17 11 32 33 32 33 33 16 34 35 34 35 35 6 7 7 14 18 18 19 36 36 20 37 37 20 38 38 19 39 39 40 41 42 41 42 42 114.878 118.7714 116.61 121.098 111.9854 114.06 104.4155 108.3047 108.9353 108.9669 122.7385 119.5274 117.4572 119.5139 122.2339 118.2155 112.5048 110.262 111.2545 109.6143 108.0738 104.8266 109.423 113.1955 108.5811 109.982 109.3274 106.2253 111.1848 107.4494 110.7874 109.8651 110.7298 106.6664 112.404 110.1732 110.2658 108.7567 109.8508 105.1262 102.4443 108.3304 109.6375 114.9554 110.8957 110.2059 122.0959 118.5076 119.3759 113.1351 109.4442 109.1168 109.5356 108.7875 106.6098 108.6998 110.066 110.782 111.6999 109.8357 105.7506 125.5915 120.1473 114.2077 118.7436 120.108 121.127 120.3465 120.0772 119.5757 120.0509 120.0682 119.8809 120.0664 119.9017 120.0318 120.0326 119.9626 120.0042 110.9665 110.4838 102.7206 111.2214 110.6766 110.4775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 11 11 11 5 5 5 9 9 9 4 4 9 9 4 4 4 5 5 5 3 3 3 12 12 12 22 22 22 3 3 7 7 22 22 3 3 8 8 3 3 3 6 6 6 5 5 5 15 15 15 5 5 10 10 4 4 23 23 24 24 5 5 5 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 10 10 10 31 31 31 4 4 17 17 4 4 16 16 9 9 34 34 35 35 12 12 14 14 12 12 36 36 16 16 37 37 17 17 38 38 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 21 21 21 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 13 31 40 41 42 7 12 22 7 12 22 6 8 6 8 14 27 28 14 27 28 15 23 24 15 23 24 15 23 24 16 17 16 17 16 17 10 15 10 15 13 25 26 13 25 26 11 29 30 11 29 30 2 7 2 7 2 6 2 6 2 6 11 32 33 11 32 33 11 32 33 16 34 35 16 34 35 16 34 35 1 13 31 1 13 31 1 13 31 8 32 33 8 32 33 8 32 33 14 18 14 18 19 36 19 36 12 18 12 18 12 18 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 39 149.1839 -88.9275 31.3736 61.5213 -62.3239 179.825 27.8913 151.3397 -89.8256 -131.1998 -7.7514 111.0833 1.9422 175.741 160.0641 -26.1371 47.5656 -72.6887 171.1507 -111.0066 128.7391 12.5784 -47.687 -170.3892 73.7445 -174.3178 62.9801 -52.8863 67.2955 -55.4066 -171.273 -19.8618 161.8038 105.5566 -72.7778 -136.0767 45.5889 170.6125 -11.6316 -3.3072 174.4487 -124.8247 -1.7791 115.9154 49.2981 172.3438 -69.9618 -39.9412 81.5249 -162.8805 142.213 -96.3209 19.2737 172.2608 -10.4127 -9.9554 167.371 -142.9596 39.5545 -19.8941 162.62 93.8126 -83.6733 -50.3172 72.1259 -171.5662 -175.2492 -52.806 63.5019 68.4809 -169.076 -52.7681 -60.4121 176.9576 60.3596 58.4023 -64.2279 179.174 175.9699 53.3397 -63.2584 152.13 34.8769 -90.9575 29.8586 -87.3945 146.7711 -84.6979 158.0491 32.2146 -104.5154 133.0924 16.9193 9.3484 -113.0438 130.783 135.5386 13.1464 -103.0268 4.9003 -176.7633 -176.7794 1.5571 177.0776 -2.6443 -1.3031 178.9749 34.6805 -143.6383 156.3183 -22.0005 -86.6726 95.0086 -0.6371 179.4243 177.659 -2.2796 0.1257 -179.7511 179.8491 -0.0277 -0.5518 179.7376 179.3869 -0.3238 0.8092 -179.4802 -179.3141 0.3964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14196 NPrTT= 72135 LenC2= 12441 LenP2D= 40045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.34D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00253 0.00432 0.00485 0.00617 0.00631 0.00826 0.01021 0.01147 0.01244 0.01377 0.01542 0.01593 0.01618 0.02085 0.02095 0.02102 0.02116 0.02125 0.02150 0.02499 0.02902 0.03101 0.03394 0.03960 0.04145 0.04304 0.04421 0.04856 0.04991 0.05285 0.05405 0.05577 0.05665 0.05823 0.06172 0.06294 0.06409 0.06988 0.08043 0.08296 0.08474 0.08965 0.08992 0.09059 0.09442 0.09661 0.10000 0.10205 0.10505 0.10530 0.11502 0.11733 0.13798 0.15975 0.15994 0.16002 0.16005 0.16044 0.16187 0.16519 0.17018 0.18147 0.18506 0.19459 0.20045 0.21206 0.21999 0.22634 0.22776 0.24016 0.24336 0.24895 0.25258 0.25985 0.27093 0.27785 0.27940 0.28637 0.28927 0.29266 0.30002 0.30498 0.30834 0.31523 0.31920 0.32050 0.32236 0.32319 0.32387 0.32434 0.32570 0.32668 0.32702 0.32754 0.32893 0.32947 0.32977 0.33046 0.33532 0.34070 0.34310 0.34475 0.34655 0.34810 0.34940 0.34975 0.35008 0.37167 0.39171 0.40097 0.41597 0.44317 0.45403 0.45597 0.45819 0.46180 0.48362 0.50402 0.84895 RFO step: Lambda=-4.13209193D-08. 1 2 3 0.00102926 0.00000100 0.00000000 0.00000079 0.00000029 0.00000029 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 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 A81 A82 A83 A84 A85 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 2.79886 2.76028 2.41551 2.81840 2.63179 2.78752 2.92329 2.88188 2.10967 2.64769 2.87968 2.87630 2.75795 2.90137 2.08398 2.09574 2.91746 2.08912 2.09642 2.91785 2.10090 2.07940 2.89747 2.08773 2.09553 2.91233 2.10424 2.68294 2.67848 2.09283 2.09059 2.86870 2.09041 2.09394 2.67642 2.66437 2.07339 2.66632 2.07317 2.67445 2.07001 2.07030 2.09980 2.10082 2.08224 1.98139 2.04293 2.06869 2.16020 1.89570 1.98573 1.86900 1.94860 1.86125 1.89784 2.12493 2.05454 2.10370 2.14245 2.10570 2.02982 1.92960 1.93365 1.91796 1.90192 1.90266 1.87701 1.96237 1.93147 1.89835 1.90076 1.89412 1.87437 1.91984 1.93801 1.90311 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0.00001 -0.00005 0.00006 0.00000 0.00004 0.00004 -0.00002 -0.00001 0.00011 0.00017 0.00017 0.00023 0.00024 0.00030 -0.00001 0.00001 -0.00008 -0.00006 0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00005 -0.00001 0.00000 0.00004 2.79898 2.76025 2.41556 2.81832 2.63182 2.78756 2.92332 2.88184 2.10970 2.64768 2.87956 2.87625 2.75794 2.90127 2.08398 2.09575 2.91758 2.08910 2.09638 2.91791 2.10090 2.07939 2.89750 2.08769 2.09559 2.91254 2.10417 2.68296 2.67843 2.09280 2.09059 2.86867 2.09040 2.09393 2.67639 2.66439 2.07339 2.66634 2.07316 2.67442 2.07001 2.07030 2.09979 2.10080 2.08225 1.98149 2.04295 2.06877 2.16017 1.89578 1.98576 1.86905 1.94854 1.86112 1.89786 2.12493 2.05453 2.10371 2.14249 2.10569 2.02980 1.92957 1.93358 1.91804 1.90199 1.90267 1.87695 1.96232 1.93150 1.89839 1.90064 1.89403 1.87457 1.91981 1.93801 1.90313 1.90467 1.91264 1.88516 2.00186 1.89708 1.91470 1.90468 1.89825 1.84039 1.87161 1.93835 1.89150 1.92823 1.91260 1.92054 2.13064 2.06914 2.08288 1.93135 1.92070 1.91020 1.89150 1.93979 1.86925 1.91940 1.91275 1.89580 1.92719 1.93563 1.87219 2.14925 2.10130 2.03086 2.07357 2.08494 2.12409 2.11054 2.08506 2.08759 2.11121 2.07948 2.09248 2.08995 2.09496 2.09826 2.08667 2.09794 2.09850 1.96668 1.94398 1.85002 1.89484 1.90046 1.90654 2.88899 -1.28590 0.82568 1.18481 -0.94959 -3.02141 0.86335 3.04520 -1.14046 -2.43304 -0.25119 1.84634 -0.30626 2.83955 2.99900 -0.13837 0.88285 -1.22735 2.98069 -2.42468 1.74830 -0.32684 -0.96729 -3.07770 1.13379 3.11231 1.00190 -1.06980 1.04168 -1.06874 -3.14043 -0.25917 2.91763 1.89421 -1.21218 -2.34037 0.83643 3.10040 -0.15469 -0.04552 2.98257 -2.75341 -0.62374 1.43164 0.39234 2.52202 -1.70579 0.20763 2.34462 -1.93450 -2.82507 -0.68808 1.31600 -3.08262 -0.00498 -0.04747 3.03017 -2.63365 0.57002 -0.50456 2.69911 1.53929 -1.54023 -0.89529 1.19474 -3.03877 -3.04237 -0.95234 1.09733 1.20537 -2.98779 -0.93812 -1.00654 -3.12818 1.11471 1.12358 -0.99807 -3.03836 -3.09862 1.06292 -0.97737 1.41048 -0.70421 -2.82315 -0.72240 -2.83708 1.32716 -2.72174 1.44676 -0.67218 -1.01485 -3.12233 1.11133 1.05971 -1.04777 -3.09729 -3.10925 1.06646 -0.98307 0.08451 -3.09332 -3.09255 0.01280 3.08893 -0.05307 -0.01844 3.12274 0.54885 -2.55565 2.66185 -0.44265 -1.54844 1.63025 0.00340 -3.13207 3.10766 -0.02781 0.00770 -3.13982 -3.13348 0.00218 -0.01420 3.13983 3.12123 -0.00793 0.00862 3.13777 -3.12703 0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.008721 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.030072e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 16 17 17 18 18 19 19 20 21 21 21 11 21 15 4 5 9 7 12 22 6 8 10 15 15 23 24 13 25 26 14 27 28 11 29 30 13 31 16 17 32 33 16 34 35 18 19 36 20 37 20 38 39 40 41 42 1.4811 1.4607 1.2782 1.4914 1.3927 1.4751 1.5469 1.525 1.1164 1.4011 1.5239 1.5221 1.4594 1.5353 1.1028 1.109 1.5439 1.1055 1.1094 1.5441 1.1117 1.1004 1.5333 1.1048 1.1089 1.5411 1.1135 1.4198 1.4174 1.1075 1.1063 1.5181 1.1062 1.1081 1.4163 1.4099 1.0972 1.411 1.0971 1.4153 1.0954 1.0956 1.1112 1.1117 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A81 A82 A83 A84 A85 11 4 4 5 3 3 3 7 7 12 3 3 6 5 5 10 4 4 4 15 15 23 5 5 5 13 13 25 3 3 3 14 14 27 6 6 6 11 11 29 1 1 1 10 10 13 4 4 16 8 8 8 11 11 32 9 9 9 16 16 34 2 2 6 12 12 14 12 12 19 16 16 20 17 17 20 18 18 19 1 1 1 40 40 41 1 3 3 3 4 4 4 4 4 4 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 5 9 9 7 12 22 12 22 22 6 8 8 10 15 15 15 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 10 13 31 13 31 31 16 17 17 11 32 33 32 33 33 16 34 35 34 35 35 6 7 7 14 18 18 19 36 36 20 37 37 20 38 38 19 39 39 40 41 42 41 42 42 113.5254 117.0511 118.5273 123.7702 108.6159 113.7741 107.0857 111.6468 106.6418 108.738 121.7497 117.7165 120.5333 122.7531 120.6477 116.3001 110.5579 110.7899 109.8912 108.9719 109.0144 107.5449 112.4358 110.6649 108.7675 108.9053 108.5248 107.3934 109.9986 111.0397 109.04 109.1306 109.5854 108.0116 114.6892 108.6917 109.7077 109.1347 108.7707 105.4415 107.2396 111.0727 108.3692 110.4702 109.5847 110.0348 122.0799 118.5498 119.3399 110.6587 110.0496 109.4525 108.3639 111.1483 107.0955 109.975 109.5888 108.6278 110.4213 110.9013 107.2659 123.1453 120.3956 116.3572 118.8052 119.4584 121.7027 120.9252 119.4647 119.6101 120.9632 119.1444 119.8914 119.7453 120.0321 120.2217 119.5575 120.2028 120.2358 112.6816 111.3827 105.9988 108.5642 108.8884 109.2374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 11 11 11 5 5 5 9 9 9 4 4 9 9 4 4 4 5 5 5 3 3 3 12 12 12 22 22 22 3 3 7 7 22 22 3 3 8 8 3 3 3 6 6 6 5 5 5 15 15 15 5 5 10 10 4 4 23 23 24 24 5 5 5 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 10 10 10 31 31 31 4 4 17 17 4 4 16 16 9 9 34 34 35 35 12 12 14 14 12 12 36 36 16 16 37 37 17 17 38 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 21 21 21 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 13 31 40 41 42 7 12 22 7 12 22 6 8 6 8 14 27 28 14 27 28 15 23 24 15 23 24 15 23 24 16 17 16 17 16 17 10 15 10 15 13 25 26 13 25 26 11 29 30 11 29 30 2 7 2 7 2 6 2 6 2 6 11 32 33 11 32 33 11 32 33 16 34 35 16 34 35 16 34 35 1 13 31 1 13 31 1 13 31 8 32 33 8 32 33 8 32 33 14 18 14 18 19 36 19 36 12 18 12 18 12 18 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 165.6302 -73.5739 47.4105 67.9592 -54.3305 -173.0395 49.4762 174.4868 -65.3387 -139.4207 -14.41 105.7645 -17.5559 162.6912 171.8518 -7.9011 50.5963 -70.3114 170.7927 -138.9412 100.1511 -18.7448 -55.425 -176.3413 64.9553 178.3221 57.4058 -61.2975 59.6789 -61.2374 -179.9407 -14.8359 167.1842 108.5392 -69.4407 -134.0743 47.9458 177.6501 -8.8646 -2.6038 170.8814 -157.7991 -35.7683 81.9799 22.4448 144.4757 -97.7761 11.9371 134.3753 -110.8055 -161.8121 -39.3738 75.4454 -176.611 -0.2762 -2.721 173.6138 -150.9029 32.6548 -28.9118 154.6459 88.194 -88.2483 -51.279 68.4585 -174.1048 -174.3025 -54.565 62.8718 69.0821 -171.1804 -53.7436 -57.6713 -179.2325 63.8691 64.3766 -57.1846 -174.083 -177.5371 60.9017 -55.9967 80.7753 -40.4012 -161.7971 -41.4231 -162.5996 76.0046 -155.9785 82.845 -38.5509 -58.1277 -178.8726 63.7068 60.7442 -60.0006 -177.4212 -178.1269 61.1282 -56.2924 4.842 -177.2312 -177.1936 0.7332 176.9807 -3.0428 -1.0558 178.9207 31.4402 -146.438 152.5032 -25.375 -88.7328 93.389 0.1955 -179.4548 178.0602 -1.5901 0.4389 -179.898 -179.5376 0.1256 -0.8156 179.8994 178.8321 -0.4529 0.4969 179.7816 -179.1656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:21,20,19,18,17,13,8,14,9,10,7,16,11,12,6,5,4,15,3,2,1/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,18.3,20.1/rA:42OO1NCC3C3CCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5;s3;s6;s1s10;s4;s8s11;s9;s2s6s7;s12s14;s12;s16;s17;s18s19;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.147748 0.000000 5.419655 4.112038 0.000000 6.354666 3.594103 1.504552 0.000000 4.051488 3.601055 1.396403 2.497214 0.000000 3.642702 2.378388 2.428580 2.866841 1.370461 0.000000 6.135000 2.379942 2.520983 1.536488 2.831661 2.503791 0.000000 3.413738 4.841371 2.511661 3.889521 1.510006 2.463052 4.326597 0.000000 6.298221 5.537639 1.484844 2.543569 2.509299 3.759941 3.717298 2.965997 0.000000 2.333710 2.896563 3.779923 4.355097 2.477296 1.496186 3.877131 2.805069 4.980087 0.000000 1.453873 4.210841 4.205040 5.073801 2.906957 2.522276 4.992527 2.569105 5.219916 1.538896 0.000000 7.760598 4.809464 2.536548 1.518893 3.770693 4.286593 2.476642 5.015874 2.795533 5.782081 6.523239 0.000000 2.430295 5.061732 3.594375 4.796843 2.485787 2.883462 5.144287 1.535303 4.259739 2.598749 1.543176 6.105411 0.000000 7.343397 5.963567 2.493114 2.937335 3.512395 4.545189 3.839993 4.119659 1.536762 5.837449 6.361538 2.502005 5.552974 0.000000 4.854603 1.215002 2.913194 2.545837 2.475498 1.456321 1.525269 3.831958 4.326650 2.533730 3.773136 3.854254 4.293699 4.800172 0.000000 8.180220 5.821865 2.918844 2.560217 4.160477 4.941166 3.469120 5.127972 2.468374 6.383548 7.059794 1.406324 6.431164 1.500785 4.772038 0.000000 8.849699 5.267119 3.804538 2.511679 4.980204 5.283190 3.117149 6.304578 4.141340 6.761540 7.561926 1.402750 7.271681 3.790546 4.550998 2.425044 0.000000 9.561841 6.996916 4.314247 3.839904 5.557006 6.308323 4.620108 6.476435 3.709034 7.751680 8.458975 2.432807 7.806862 2.527911 6.025780 1.401312 2.797580 0.000000 10.136215 6.541617 4.952100 3.804587 6.190387 6.576421 4.360993 7.437888 4.976383 8.062466 8.877941 2.428542 8.507385 4.298292 5.850480 2.798421 1.396613 2.421289 0.000000 10.454026 7.304898 5.157563 4.323612 6.431083 7.012475 4.980871 7.511854 4.804720 8.495078 9.273737 2.806157 8.742224 3.806464 6.480782 2.423636 2.421761 1.396544 1.398861 0.000000 1.436370 6.272400 6.553289 7.505303 5.247193 4.895424 7.380286 4.490322 7.389436 3.609796 2.435970 8.941100 3.200250 8.554587 6.069365 9.397883 9.995909 10.789300 11.309306 11.668140 0.000000 6.499022 3.725063 2.093884 1.129091 2.954056 3.201328 2.182098 4.272263 3.163665 4.579317 5.110091 2.167185 4.875107 3.835405 2.854490 3.365320 2.710602 4.535462 4.069752 4.815348 7.504285 0.000000 6.993588 2.533613 3.472471 2.183967 3.879931 3.424234 1.108642 5.386885 4.612499 4.689580 5.832717 2.747050 6.098534 4.620559 2.165827 3.925774 2.851982 4.865492 4.049650 4.913433 8.188539 2.488083 0.000000 6.426574 2.917680 2.909979 2.197267 3.173002 2.941521 1.109569 4.542122 3.825275 4.217998 5.449004 2.680508 5.564516 3.571645 2.146553 3.296360 3.415255 4.339016 4.429907 4.813406 7.766561 3.115562 1.757780 0.000000 4.317942 5.755865 2.642100 4.140200 2.196592 3.408432 4.890481 1.107788 2.542547 3.901103 3.520454 5.039373 2.178705 3.801606 4.666812 4.943749 6.365288 6.213644 7.389458 7.326086 5.234054 4.506685 5.939125 5.085115 0.000000 3.303596 5.096511 3.198525 4.503938 2.143010 2.819168 4.691047 1.113799 3.514795 2.900718 2.885408 5.533949 2.174769 4.355985 4.155168 5.492872 6.862284 6.786697 7.931454 7.898433 4.502379 5.069022 5.785145 4.666844 1.776866 0.000000 6.949697 6.154299 2.108620 2.882662 3.258131 4.481846 4.302775 3.660190 1.116725 5.707633 5.779985 2.942296 4.725786 2.185183 4.978073 2.703125 4.090539 3.762301 4.850188 4.719184 7.915367 3.169461 5.049989 4.587714 3.076378 4.384614 0.000000 5.872256 6.042638 2.148512 3.489869 2.617112 3.968777 4.499336 2.462095 1.112856 4.934393 4.961500 3.888065 3.804372 2.193346 4.837896 3.445708 5.248903 4.595477 6.060719 5.791052 6.909797 4.071431 5.488128 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5.377321 6.208202 3.986160 3.497541 6.020999 3.505645 6.301943 2.176107 1.113515 7.684421 2.188802 7.549562 4.698017 8.259256 8.689228 9.675179 10.041798 10.487334 2.612902 6.143155 6.831959 6.360993 4.334544 3.825574 6.759931 5.944361 2.609058 2.367041 0.000000 3.433428 5.191522 4.020356 4.950071 2.875022 3.088850 5.382249 2.186851 4.709642 2.746845 2.162651 6.307922 1.107475 6.182419 4.458822 6.843357 7.321790 8.220583 8.622258 9.023447 4.072888 4.677125 6.220584 5.936403 2.474018 3.087363 4.826680 4.460971 3.802608 2.753485 2.509413 0.000000 2.797511 6.176557 4.641872 5.881989 3.494910 3.948789 6.268652 2.178288 5.007225 3.496026 2.197550 7.140102 1.106291 6.391977 5.407193 7.378924 8.337560 8.740151 9.560962 9.742639 2.851396 5.894226 7.249100 6.548152 2.518347 2.454755 5.295685 4.377824 4.321562 3.904051 2.520214 1.780648 0.000000 7.160139 7.251755 3.427827 3.996837 4.587401 5.770242 5.046003 4.914656 2.180156 7.100290 7.238125 3.407163 6.450684 1.106195 6.031188 2.167950 4.577100 2.698684 4.853888 4.086231 7.946961 4.769905 5.759505 4.771595 4.560480 4.781755 2.489580 2.515098 7.664988 7.792919 8.313639 6.833876 6.892612 0.000000 6.021139 5.936353 2.741123 3.289968 3.745091 4.690131 3.858557 4.345932 2.169084 6.008880 6.286133 3.051073 5.848811 1.108065 4.798874 2.175431 4.339749 3.119943 4.882399 4.388643 6.940799 4.312594 4.663729 3.315539 4.411820 4.069909 3.085124 2.469490 6.377410 6.823734 7.398018 6.382164 6.417583 1.783001 0.000000 8.218125 4.903231 4.159261 2.713947 5.108359 5.151339 3.090344 6.485053 4.825222 6.524406 7.662110 2.177781 7.433239 4.704813 4.292230 3.441734 1.097190 3.907972 2.172648 3.436410 9.576817 2.572044 2.527328 3.725545 6.546898 7.068727 4.824431 5.889355 6.911613 6.610528 8.529369 7.240289 8.432645 5.528658 5.167570 0.000000 9.125510 8.050324 4.945710 4.746703 6.297287 7.205569 5.617413 7.020758 4.140807 8.684246 9.152796 3.439676 8.524483 2.768659 6.987005 2.173223 3.907817 1.097073 3.437297 2.176514 10.087302 5.473887 5.911110 5.310156 6.747241 7.005383 4.248229 4.834759 9.130928 9.282849 10.241142 8.785905 9.123352 2.488999 3.235647 5.004914 0.000000 10.312895 7.199145 5.950284 4.704916 7.149410 7.417667 5.172860 8.414684 6.116663 8.867276 9.909164 3.449872 9.564085 5.450323 6.579846 3.933244 2.175715 3.437311 1.095404 2.182550 11.615558 4.818302 4.635267 5.422423 8.324575 8.851387 6.015432 7.193861 9.224754 9.051263 10.846770 9.443268 10.483506 5.928893 5.960993 2.500282 4.345985 0.000000 10.693165 8.505291 6.250602 5.459448 7.616370 8.236974 6.151002 8.634325 5.865295 9.758201 10.530777 3.936116 10.017874 4.740014 7.655527 3.451294 3.438288 2.178599 2.182827 1.095555 11.834786 5.917929 5.986713 6.049028 8.412205 8.831198 5.801265 6.793271 10.151349 10.167377 11.572717 10.088594 10.777309 4.789866 5.233073 4.343443 2.508841 2.518306 0.000000 2.149416 6.804409 5.735902 7.023852 4.604667 4.880943 7.074970 3.456254 6.047715 4.254980 2.828847 8.223408 2.882415 7.114294 6.189046 8.280347 9.510378 9.605083 10.679281 10.723295 1.111164 7.328386 8.110909 7.024971 4.092824 2.927714 6.647834 5.231549 4.586332 4.989526 3.056951 3.871567 2.301518 7.579397 6.791398 9.698623 9.857333 11.655655 11.727312 0.000000 2.133908 6.570407 6.621086 7.692213 5.318451 5.109801 7.454115 4.493043 7.253444 4.013901 2.704455 9.042714 3.503608 8.330593 6.283239 9.324665 10.211104 10.697791 11.473970 11.696169 1.111708 7.893328 8.379600 7.475416 5.308305 4.210002 7.874190 6.601307 4.055966 4.575211 2.372213 4.282232 3.186329 8.947794 7.960102 10.229216 11.073960 12.375310 12.739925 1.804753 0.000000 2.057888 6.597521 6.310593 7.438822 5.201792 5.165161 7.134553 4.472022 6.790414 4.459729 3.371980 8.627347 4.076188 7.603856 6.203744 8.704220 9.872227 9.999565 11.025859 11.084016 1.101875 7.888363 8.117730 6.893601 5.335385 3.793380 7.588060 6.062451 4.348571 5.330619 3.592647 5.094655 3.855177 8.164519 7.043478 10.041844 10.258414 11.980191 12.074985 1.800425 1.804781 0.000000 0.7099554 0.1717817 0.1483771 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= 244 244 244 244 244 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 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 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 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 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 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 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= 14196 NPrTT= 72135 LenC2= 12535 LenP2D= 40217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.80D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 246 246 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -902.118020423844 -902.090294285616 0.027726138227 -902.289837390923 -0.199543105306 -901.629872004486 0.659965386437 -902.436156342897 -0.806284338412 -902.481344663820 -0.045188320923 -902.487839607767 -0.006494943947 -902.488696716759 -0.000857108992 -902.488841070810 -0.000144354051 -902.488851222007 -0.000010151197 -902.489095827146 -0.000244605139 -902.489104552703 -0.000008725557 -902.489102489746 0.000002062957 -902.489104892960 -0.000002403214 -902.489104994072 -0.000000101111 -902.489104998316 -0.000000004245 -902.489104998679 -0.000000000363 -902.489104998691 -0.000000000012 -902.489104998666 0.000000000025 -902.489104999 19 8.987585836626e+02 -5.441526092539e+03 1.970351148884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.03796250e-01 2.00266679e+00 8.36111007e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003812759 -0.003244887 -0.014779081 -0.035466855 -0.077600009 -0.015609286 0.002436347 0.008373179 -0.016972569 -0.005149173 0.002140533 0.014787654 0.017231984 0.012318346 0.009630281 -0.005151159 -0.020565173 -0.002627480 0.006946075 -0.004494101 -0.004679308 0.002226838 0.007017003 -0.007132573 -0.004069460 0.004347232 0.010148229 -0.001892146 -0.006134015 -0.000605814 -0.002011102 0.000989125 -0.008334688 -0.007091237 0.001969543 0.007001553 -0.001825659 0.003081356 0.010985715 -0.002792005 0.006237951 -0.005869975 0.031814047 0.068115161 0.016355026 -0.000792210 0.005788396 -0.004243013 -0.001303752 -0.005249863 0.002284213 0.002506211 0.001590329 -0.001422952 0.005315726 -0.008680201 0.003265572 0.011885857 0.002074317 -0.002255693 -0.001310768 0.002551138 -0.012139217 0.002627091 -0.000896419 -0.009559393 -0.002932958 0.002575006 0.002048087 0.000018376 0.003646061 0.000695842 -0.004215267 -0.003880829 0.000209905 -0.000889236 -0.001331634 0.002724897 0.001642338 0.001637016 -0.005725085 0.005749511 -0.008553900 0.000502537 -0.002957486 0.002968666 0.004390395 0.003318831 0.004249583 0.000329360 0.001254478 -0.001350326 0.000444231 0.003057562 0.000387440 0.000422755 0.000137104 -0.001905009 0.000066224 0.001043887 -0.001080497 0.001873356 -0.003915941 0.000893507 0.001953521 -0.002160341 -0.003394210 0.002347538 0.001003537 0.005101634 -0.001962703 0.002963078 -0.003181821 0.001571832 0.004701006 0.000451293 -0.000180668 -0.004381038 0.007644970 0.009614240 -0.005471934 -0.006288158 0.007163971 -0.008287399 0.001682268 0.003282564 0.077600009 0.011778856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.511759794124 -902.511772538406 -0.000012744282 -902.511772501218 0.000000037189 -902.511772563677 -0.000000062459 -902.511772605785 -0.000000042108 -902.511772610213 -0.000000004428 -902.511772610623 -0.000000000409 -902.511772610634 -0.000000000012 -902.511772611 8 8.979467710662e+02 -5.439617517103e+03 1.969930977411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.754068 -18.712630 -14.032755 -9.952670 -9.952077 -9.950484 -9.946728 -9.944749 -9.933237 -9.921525 -9.921138 -9.914738 -9.911332 -9.910583 -9.910283 -9.909953 -9.909925 -9.902484 -9.893720 -9.885697 -9.882227 -0.922588 -0.904711 -0.884268 -0.790349 -0.754543 -0.736934 -0.716708 -0.690630 -0.675634 -0.665036 -0.653234 -0.611997 -0.595127 -0.584583 -0.567018 -0.548310 -0.538601 -0.503592 -0.493235 -0.479832 -0.464403 -0.446759 -0.437622 -0.435178 -0.415504 -0.411866 -0.409496 -0.401084 -0.394349 -0.386748 -0.377505 -0.375549 -0.372757 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0.545226 0.548970 0.566707 0.579738 0.586784 0.589726 0.598734 0.619718 0.622562 0.626762 0.656079 0.666874 0.676410 0.702511 0.713139 0.732049 0.754469 0.774112 0.780256 0.791065 0.805689 0.837431 0.853905 0.865680 0.875957 0.890976 0.906314 0.916192 0.929476 0.936213 0.944756 0.947207 0.957619 0.975710 0.983277 0.995909 1.001811 1.014058 1.039782 1.049903 1.059010 1.076027 1.083665 1.088772 1.091851 1.113779 1.124239 1.132817 1.151480 1.161170 1.164725 1.193484 1.197056 1.218922 1.245831 1.252491 1.268004 1.285018 1.303964 1.338380 1.365608 1.387005 1.421959 1.453160 1.466188 1.476245 1.609225 1.717640 1.773467 22.320179 22.428462 22.509992 22.527257 22.558820 22.563700 22.578380 22.610002 22.630049 22.642494 22.655256 22.669906 22.688339 22.693857 22.701003 22.707827 22.779324 22.789728 31.567006 41.549761 41.589774 29.118230 29.117618 22.046129 15.955783 15.957901 15.955619 15.958098 15.959990 15.958787 15.953543 15.953890 15.955909 15.956168 15.955485 15.954842 15.955628 15.954448 15.956703 15.954200 15.953376 15.955690 2.454484 2.522013 1.839493 1.493545 1.491397 1.437583 1.566682 1.575396 1.541014 1.652343 1.602882 1.571574 1.457253 1.559193 1.516862 1.397918 1.563887 1.479104 1.479234 1.229869 1.193031 1.180362 1.209791 1.238508 1.207656 1.251480 1.224061 1.383493 1.289441 1.186343 1.206712 1.229606 1.239778 1.208234 1.198191 1.269309 1.288501 1.634158 1.229128 1.372452 1.263339 1.624060 1.162204 1.415685 1.479525 1.531982 1.631539 1.583204 1.510352 1.976470 1.188955 1.247418 2.184831 2.309949 1.703875 1.866063 1.405106 1.456065 1.644628 1.697220 1.234881 1.412419 1.536142 1.566753 1.224772 1.260129 1.215418 1.411620 1.261070 1.234584 1.356676 1.323117 1.191081 1.260879 1.202701 1.278153 1.216528 1.248132 1.251498 1.316632 1.274044 1.329297 1.293292 1.496616 1.365965 1.397279 1.362829 1.458042 1.253146 1.769784 1.529695 1.312709 1.561184 1.587725 1.312583 1.259858 1.449876 1.293881 1.542513 1.375244 1.494378 1.763487 1.425097 1.448394 1.517462 1.863809 1.621844 1.758446 1.900496 1.759501 2.066581 1.901005 1.834412 1.775844 1.653871 1.692392 1.985222 1.930194 1.736853 2.162006 1.805336 1.748979 2.284538 1.873265 2.374441 1.943915 1.844930 1.724067 1.892589 2.359129 1.720557 2.155940 1.913770 2.190503 1.742700 2.270084 2.492303 1.910486 2.135990 1.869159 2.381885 2.346926 2.153932 2.694261 2.213983 1.891206 2.109351 2.419741 2.317295 2.721652 2.545843 1.973961 2.068409 2.058606 2.430291 2.316938 2.318149 2.413023 2.289509 2.346800 2.340107 2.225858 2.612717 2.567428 2.794864 2.800733 2.845910 2.856525 2.916558 2.893746 2.844908 2.754792 2.946212 2.857215 2.853337 2.989836 3.005570 2.960463 2.894579 2.659270 2.943647 2.857275 2.688980 2.886961 2.790086 2.782806 2.780757 2.823302 2.718204 2.725059 2.720283 2.774630 2.617012 2.743821 2.739202 2.851732 3.102783 3.013627 2.833593 2.747698 2.824905 2.984994 2.755033 3.135167 2.942077 2.916603 3.050542 4.073095 5.106279 5.136635 57.410559 57.414015 57.398779 57.411323 57.410364 57.406175 57.403729 57.412571 57.410678 57.405869 57.395433 57.380667 57.380368 57.392369 57.392989 57.395373 57.390980 57.385906 80.070371 105.845865 105.843590 8.979467710662D+02 PT23755.800S 2018-04-23T15:16:43.000+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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.278719 -0.195481 -0.204050 -0.250816 0.294546 0.110060 -0.554920 -0.528696 -0.419563 -0.614659 -0.012444 0.351486 -0.443373 -0.595423 0.035594 0.348924 -0.406323 -0.449014 -0.261981 -0.237747 -0.521392 0.244633 0.248258 0.248413 0.200059 0.230901 0.233697 0.211445 0.240482 0.256568 0.218832 0.212088 0.226891 0.226144 0.235562 0.248442 0.245120 0.233617 0.232424 0.198158 0.208448 0.233808 0.00000 -9.95048 -9.94673 -9.94475 -9.93324 -9.92153 -9.92114 -9.91474 -9.91133 -9.91058 -9.91028 -9.90995 -9.90992 -9.90248 -9.89372 -9.88570 -9.88223 -0.92259 -0.90471 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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 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 -18.75407 -18.71263 -14.03276 -9.95267 -9.95208 -9.95048 -9.94673 -9.94475 -9.93324 -9.92153 -9.92114 -9.91474 -9.91133 -9.91058 -9.91028 -9.90995 -9.90992 -9.90248 -9.89372 -9.88570 -9.88223 -0.92259 -0.90471 -0.88427 -0.79035 -0.75454 -0.73693 -0.71671 -0.69063 -0.67563 -0.66504 -0.65323 -0.61200 -0.59513 -0.58458 -0.56702 -0.54831 -0.53860 -0.50359 -0.49323 -0.47983 -0.46440 -0.44676 -0.43762 -0.43518 -0.41550 -0.41187 -0.40950 -0.40108 -0.39435 -0.38675 -0.37751 -0.37555 -0.37276 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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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.284376 -0.253079 -0.208873 -0.226438 0.298694 0.080429 -0.532081 -0.511030 -0.426009 -0.545432 -0.012313 0.333243 -0.490531 -0.575519 0.061726 0.300307 -0.398721 -0.425782 -0.257026 -0.238835 -0.513058 0.241819 0.242161 0.246029 0.224811 0.245101 0.225638 0.249469 0.269377 0.216442 0.201184 0.219500 0.215404 0.220506 0.235887 0.242300 0.236778 0.230110 0.229307 0.195455 0.201234 0.236195 0.00000 3.97496142e-01 2.42994218e+00 1.03373518e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0103 6.1763 2.6275 6.7876 -105.6423 -129.2572 -126.6258 -11.5768 -6.8235 -7.0725 14.8661 -8.7487 -6.1174 -11.5768 -6.8235 -7.0725 -8.0360 52.2719 0.0361 38.8990 22.5841 8.5450 -2.4634 -1.4142 15.7565 0.9952 -6680.0011 -1835.4806 -480.8882 -99.8009 -56.5371 -38.7790 -106.2163 -8.8450 -42.9776 -1452.1521 -1411.8632 -365.8826 -107.5594 -16.2949 5.6114 0 -902.5117726 9.208E-9 1.855E-5 11.052584,-6.5044512,-4.5481327,-8.6070414,-5.0730994,-5.2582044 C01 [X(C18H21N1O2)] 0.3974961 2.4299422 1.0337352 @ -0.000005113 0.000020744 -0.000029551 -0.000014507 -0.000026969 -0.000007043 0.000019103 -0.000027656 0.000015973 -0.000004139 0.000049685 0.000000300 -0.000026334 0.000021814 0.000011318 -0.000013113 -0.000013644 -0.000013530 -0.000031967 -0.000024608 -0.000004752 0.000066912 0.000019168 -0.000024766 -0.000017067 0.000004515 0.000002368 0.000014465 0.000011372 -0.000062229 -0.000046948 -0.000066042 0.000043543 0.000001709 -0.000037557 -0.000000408 -0.000003651 0.000024682 0.000053572 0.000034043 0.000004608 -0.000013518 0.000034146 0.000052808 0.000010989 -0.000003949 0.000003219 -0.000001410 -0.000014700 0.000008773 -0.000000999 -0.000018185 0.000001833 -0.000000308 0.000007945 0.000006755 -0.000009295 0.000002039 -0.000021670 0.000010294 -0.000004910 0.000004041 0.000005102 -0.000007896 -0.000017300 0.000002368 0.000004863 0.000002923 -0.000002628 0.000002333 -0.000005720 -0.000004436 -0.000006913 -0.000006539 0.000006562 -0.000000634 -0.000014687 -0.000001023 0.000002589 -0.000002488 0.000001586 0.000004119 0.000001373 0.000002240 0.000003788 0.000013838 0.000003122 -0.000015397 0.000005605 0.000025393 0.000013711 0.000010096 -0.000005771 0.000006268 0.000011783 -0.000004810 0.000008212 0.000007238 -0.000005155 0.000007327 -0.000007727 0.000001745 -0.000006799 -0.000003695 0.000007843 -0.000001958 -0.000003513 -0.000001468 0.000004871 -0.000008589 0.000000705 -0.000003663 -0.000006024 0.000000176 -0.000001261 -0.000009168 -0.000000765 0.000000764 0.000000659 -0.000001160 0.000005093 0.000007559 -0.000008909 0.000004806 0.000008505 -0.000001265 262.19809999999984 AuxInfo=1/0/N:21,20,19,18,17,13,8,14,9,10,7,16,11,12,6,5,4,15,3,2,1/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,18.3,20.1/rA:42OO1NCC3C3CCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5;s3;s6;s1s10;s4;s8s11;s9;s2s6s7;s12s14;s12;s16;s17;s18s19;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000293698 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,19,18,17,13,8,14,9,10,7,16,11,12,6,5,4,15,3,2,1/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,18.3,20.1/rA:42OO1NCC3C3CCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5;s3;s6;s1s10;s4;s8s11;s9;s2s6s7;s12s14;s12;s16;s17;s18s19;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9207.inp" -scrdir="/scratch/" chk=000293698-Freq.chk nprocshared=4 mem=3GB #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 000293698 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000042 0.055490 0.012475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.351671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.2279926760 252 588 252 76 76 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,19,18,17,13,8,14,9,10,7,16,11,12,6,5,4,15,3,2,1/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,18.3,20.1/rA:42OO1NCC3C3CCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5;s3;s6;s1s10;s4;s8s11;s9;s2s6s7;s12s14;s12;s16;s17;s18s19;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755239 0.000000 4.671109 4.163007 0.000000 5.674138 3.678533 1.491434 0.000000 3.409627 3.664096 1.392686 2.460328 0.000000 3.176143 2.409116 2.440538 2.837666 1.401098 0.000000 5.371045 2.444809 2.467871 1.546939 2.860385 2.544967 0.000000 2.957057 4.941538 2.497167 3.838277 1.523862 2.540598 4.372644 0.000000 5.448041 5.617874 1.475093 2.549828 2.529691 3.810173 3.734893 2.929325 0.000000 2.427065 2.848546 3.849259 4.343402 2.566576 1.522072 3.925878 2.999506 5.094751 0.000000 1.481095 4.339567 4.330321 5.228749 2.940522 2.572400 5.083540 2.537207 5.255364 1.533276 0.000000 7.002578 4.925580 2.526641 1.525028 3.799679 4.332236 2.541499 5.015714 2.832619 5.849200 6.674582 0.000000 2.492019 5.118288 3.799494 4.922329 2.549779 2.879122 5.240872 1.543852 4.422228 2.525632 1.541139 6.261498 0.000000 6.426262 6.155849 2.473438 2.963460 3.700290 4.781543 3.943873 4.287727 1.544059 6.167788 6.458491 2.529256 5.811250 0.000000 4.305236 1.278235 2.884952 2.533439 2.485513 1.459442 1.535338 3.882738 4.341600 2.532813 3.873917 3.894198 4.336121 4.946241 0.000000 7.318855 5.989840 2.903763 2.577062 4.279072 5.099633 3.568645 5.218616 2.507995 6.601394 7.190844 1.419753 6.646338 1.518052 4.881472 0.000000 8.164852 5.351156 3.819366 2.529983 4.978208 5.272247 3.170189 6.274824 4.203771 6.742476 7.739983 1.417389 7.403229 3.831108 4.556508 2.448826 0.000000 8.692309 7.179899 4.317114 3.864775 5.695175 6.487473 4.735276 6.594304 3.775584 7.997047 8.604599 2.449365 8.040201 2.563222 6.152691 1.416300 2.810830 0.000000 9.411667 6.656158 4.980973 3.838606 6.237282 6.623325 4.445096 7.456863 5.065328 8.112023 9.065778 2.459862 8.674544 4.355139 5.898407 2.837870 1.409925 2.442101 0.000000 9.647348 7.472390 5.183469 4.364024 6.540491 7.146855 5.097689 7.596525 4.895159 8.667865 9.451408 2.840567 8.957623 3.859898 6.587838 2.460274 2.443537 1.410958 1.415259 0.000000 1.460676 6.200322 5.820791 6.966616 4.603307 4.572130 6.778373 3.757561 6.360145 3.752449 2.460544 8.239184 3.102852 7.357695 5.758637 8.414434 9.465605 9.762105 10.676766 10.811328 0.000000 5.994326 3.742005 2.109281 1.116387 2.754789 2.965901 2.151399 4.051288 3.152762 4.328326 5.279007 2.160062 4.899425 3.831687 2.728736 3.360290 2.731936 4.538397 4.101589 4.843123 7.285604 0.000000 6.329054 2.597085 3.434931 2.195496 3.884717 3.423947 1.102794 5.407994 4.626256 4.678121 5.971803 2.784301 6.190484 4.686924 2.162019 3.985479 2.883923 4.935639 4.102478 4.990088 7.763192 2.498945 0.000000 5.346588 2.951444 2.756640 2.188686 3.207978 3.033264 1.109017 4.602899 3.798252 4.348853 5.365239 2.803786 5.598647 3.687900 2.167185 3.459506 3.560109 4.552724 4.630237 5.048094 6.702946 3.081890 1.784219 0.000000 3.990681 5.765051 2.661382 4.025647 2.175628 3.384254 4.897007 1.105516 2.631321 3.959892 3.486630 5.005283 2.170631 4.114508 4.632490 5.081077 6.261118 6.383355 7.357119 7.412640 4.604159 4.139683 5.887864 5.188578 0.000000 2.672145 5.371881 2.942000 4.358602 2.154219 3.102303 4.749946 1.109377 3.126693 3.490901 2.838412 5.402118 2.168525 4.240422 4.343534 5.381971 6.744373 6.710753 7.843213 7.830373 3.284685 4.799302 5.840429 4.722088 1.784971 0.000000 6.188888 6.223589 2.142289 2.927038 3.139148 4.405842 4.349289 3.401765 1.111749 5.648485 5.789727 3.037374 4.757964 2.178358 4.958214 2.780815 4.229639 3.871074 5.018303 4.874059 7.051829 3.197325 5.113403 4.610258 2.787094 3.814466 0.000000 4.949273 6.054619 2.108493 3.460304 2.635204 4.003966 4.446875 2.472127 1.100370 5.067290 4.914163 3.895284 3.991007 2.175776 4.800220 3.460918 5.285779 4.650218 6.130821 5.868199 5.664320 4.044332 5.437876 4.398648 2.127311 2.392216 1.789786 0.000000 2.515039 2.565457 4.516619 4.870367 3.338742 2.148262 4.113619 3.869738 5.799395 1.104776 2.163787 6.325350 3.460669 6.692040 2.656028 7.083260 7.158262 8.442556 8.502911 9.077062 3.848300 4.976271 4.774259 4.374451 4.903141 4.137634 6.470306 5.775982 0.000000 3.352744 3.018978 4.421984 4.718079 3.224302 2.164422 4.361956 3.663292 5.705079 1.108905 2.162135 6.241104 2.951223 6.855322 2.929212 7.144131 6.979662 8.521393 8.382964 9.073535 4.526051 4.440484 4.939473 4.988704 4.459547 4.350710 6.093084 5.776578 1.761413 0.000000 2.114952 4.954655 5.377321 6.208202 3.986160 3.497541 6.020999 3.505645 6.301943 2.176107 1.113514 7.684421 2.188801 7.549562 4.698017 8.259256 8.689228 9.675179 10.041797 10.487334 2.612902 6.143155 6.831959 6.360992 4.334544 3.825573 6.759931 5.944360 2.609058 2.367040 0.000000 3.433428 5.191523 4.020356 4.950071 2.875022 3.088851 5.382250 2.186852 4.709643 2.746845 2.162651 6.307923 1.107476 6.182419 4.458822 6.843357 7.321790 8.220584 8.622258 9.023447 4.072888 4.677125 6.220584 5.936403 2.474019 3.087363 4.826681 4.460971 3.802608 2.753485 2.509413 0.000000 2.797511 6.176558 4.641873 5.881989 3.494910 3.948789 6.268652 2.178289 5.007225 3.496026 2.197550 7.140103 1.106292 6.391977 5.407193 7.378924 8.337561 8.740151 9.560962 9.742639 2.851397 5.894225 7.249100 6.548152 2.518348 2.454755 5.295685 4.377823 4.321561 3.904050 2.520214 1.780648 0.000000 7.160139 7.251754 3.427827 3.996837 4.587401 5.770242 5.046003 4.914655 2.180156 7.100290 7.238125 3.407163 6.450684 1.106195 6.031188 2.167950 4.577100 2.698684 4.853888 4.086231 7.946961 4.769905 5.759505 4.771595 4.560480 4.781755 2.489580 2.515099 7.664987 7.792918 8.313639 6.833876 6.892613 0.000000 6.021139 5.936353 2.741124 3.289968 3.745090 4.690130 3.858556 4.345931 2.169084 6.008880 6.286133 3.051073 5.848810 1.108066 4.798873 2.175431 4.339750 3.119944 4.882399 4.388644 6.940798 4.312594 4.663729 3.315540 4.411820 4.069909 3.085124 2.469490 6.377409 6.823733 7.398017 6.382164 6.417582 1.783000 0.000000 8.218126 4.903231 4.159261 2.713947 5.108359 5.151339 3.090344 6.485053 4.825222 6.524406 7.662110 2.177780 7.433239 4.704812 4.292230 3.441734 1.097190 3.907973 2.172648 3.436410 9.576817 2.572044 2.527328 3.725545 6.546898 7.068727 4.824431 5.889355 6.911613 6.610528 8.529369 7.240290 8.432646 5.528658 5.167571 0.000000 9.125510 8.050324 4.945710 4.746704 6.297287 7.205569 5.617413 7.020757 4.140808 8.684247 9.152796 3.439677 8.524484 2.768659 6.987005 2.173223 3.907817 1.097073 3.437297 2.176514 10.087302 5.473887 5.911110 5.310157 6.747241 7.005383 4.248229 4.834759 9.130928 9.282849 10.241142 8.785906 9.123353 2.488999 3.235648 5.004914 0.000000 10.312895 7.199144 5.950284 4.704917 7.149410 7.417667 5.172859 8.414684 6.116663 8.867276 9.909164 3.449871 9.564085 5.450323 6.579847 3.933244 2.175715 3.437311 1.095405 2.182550 11.615559 4.818303 4.635267 5.422423 8.324575 8.851387 6.015433 7.193862 9.224754 9.051263 10.846770 9.443269 10.483506 5.928894 5.960994 2.500282 4.345986 0.000000 10.693165 8.505290 6.250601 5.459448 7.616369 8.236974 6.151001 8.634325 5.865295 9.758201 10.530776 3.936116 10.017874 4.740013 7.655526 3.451294 3.438288 2.178599 2.182827 1.095555 11.834786 5.917929 5.986713 6.049028 8.412204 8.831198 5.801264 6.793271 10.151348 10.167376 11.572716 10.088594 10.777308 4.789866 5.233073 4.343442 2.508841 2.518306 0.000000 2.149415 6.804410 5.735902 7.023852 4.604667 4.880943 7.074970 3.456254 6.047715 4.254981 2.828847 8.223408 2.882414 7.114294 6.189046 8.280347 9.510378 9.605084 10.679280 10.723295 1.111165 7.328386 8.110909 7.024971 4.092824 2.927713 6.647834 5.231548 4.586332 4.989526 3.056951 3.871567 2.301518 7.579397 6.791398 9.698623 9.857334 11.655656 11.727311 0.000000 2.133908 6.570407 6.621086 7.692212 5.318451 5.109801 7.454115 4.493043 7.253445 4.013901 2.704455 9.042714 3.503608 8.330593 6.283239 9.324665 10.211104 10.697791 11.473969 11.696169 1.111708 7.893328 8.379599 7.475415 5.308305 4.210001 7.874190 6.601307 4.055966 4.575211 2.372213 4.282232 3.186330 8.947794 7.960101 10.229215 11.073960 12.375310 12.739924 1.804753 0.000000 2.057888 6.597521 6.310594 7.438822 5.201792 5.165161 7.134553 4.472023 6.790414 4.459729 3.371980 8.627347 4.076188 7.603856 6.203743 8.704220 9.872227 9.999565 11.025859 11.084016 1.101875 7.888362 8.117729 6.893601 5.335385 3.793380 7.588060 6.062451 4.348571 5.330619 3.592647 5.094655 3.855177 8.164519 7.043478 10.041844 10.258414 11.980191 12.074984 1.800426 1.804781 0.000000 C18H21NO2 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,19,18,17,13,8,14,9,10,7,16,11,12,6,5,4,15,3,2,1/CRV:2.3,3.3,4.3,5.3,12.3,14.3,15.3,16.3,18.3,20.1/rA:42OO1NCC3C3CCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5;s3;s6;s1s10;s4;s8s11;s9;s2s6s7;s12s14;s12;s16;s17;s18s19;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7099553 0.1717817 0.1483771 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= 14196 NPrTT= 72135 LenC2= 12535 LenP2D= 40217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.80D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 246 246 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -902.147868960325 -901.653877570138 0.493991390187 -902.126809275409 -0.472931705271 -902.421112132728 -0.294302857320 -902.480002162443 -0.058890029715 -902.508995234353 -0.028993071910 -902.510796420060 -0.001801185707 -902.511565901329 -0.000769481268 -902.511631738655 -0.000065837326 -902.511635185795 -0.000003447140 -902.511726471882 -0.000091286087 -902.511732363165 -0.000005891284 -902.511725492830 0.000006870336 -902.511733075680 -0.000007582850 -902.511733413588 -0.000000337908 -902.511733416515 -0.000000002927 -902.511733416666 -0.000000000151 -902.511733416708 -0.000000000042 -902.511733416709 -0.000000000002 -902.511733417 19 8.979469517943e+02 -5.439617940162e+03 1.969931262275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212590 IEndB= 212590 NGot= 402653184 MDV= 402520991 LenX= 402520991 LenY= 402457046 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.54D+02 1.56D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.39D+02 2.59D+00. 126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 5.85D-01 5.02D-02. 126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.95D-04 8.33D-04. 78 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.31D-08 1.28D-05. 6 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 3.39D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.12D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 590 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.357 7.572 211.390 3.103 5.725 131.424 405.812 42.450 482.003 2.443 5.977 237.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6071.900S 2018-04-23T15:42:14.000+02:00 -18.75406 -18.71262 -14.03276 -9.95266 -9.95207 -9.95048 -9.94673 -9.94475 -9.93324 -9.92152 -9.92114 -9.91474 -9.91133 -9.91058 -9.91028 -9.90995 -9.90992 -9.90249 -9.89371 -9.88569 -9.88222 -0.92258 -0.90470 -0.88427 -0.79035 -0.75454 -0.73693 -0.71671 -0.69063 -0.67563 -0.66504 -0.65323 -0.61200 -0.59513 -0.58458 -0.56702 -0.54831 -0.53860 -0.50359 -0.49323 -0.47983 -0.46440 -0.44676 -0.43762 -0.43518 -0.41550 -0.41187 -0.40949 -0.40108 -0.39435 -0.38675 -0.37750 -0.37555 -0.37276 -0.36540 -0.35741 -0.35342 -0.34892 -0.34352 -0.33438 -0.33105 -0.32786 -0.32022 -0.31296 -0.30077 -0.29883 -0.28904 -0.28594 -0.27602 -0.25682 -0.25104 -0.22724 -0.22195 -0.19961 -0.16766 -0.16407 -0.05689 -0.04527 -0.03999 0.04253 0.05652 0.06846 0.07548 0.08178 0.08710 0.09315 0.09662 0.10738 0.11117 0.11357 0.11589 0.12205 0.12271 0.13033 0.13307 0.13558 0.14712 0.15278 0.15562 0.16037 0.16428 0.16743 0.17066 0.17551 0.18183 0.18224 0.19261 0.19458 0.20206 0.20309 0.20581 0.21144 0.21522 0.22142 0.22370 0.22983 0.24086 0.24605 0.26095 0.26630 0.27042 0.27368 0.27679 0.28508 0.29203 0.29534 0.30095 0.31172 0.31960 0.32380 0.32470 0.33249 0.33995 0.34206 0.34720 0.35369 0.35840 0.36457 0.37332 0.37701 0.37966 0.38582 0.39336 0.39689 0.39954 0.40781 0.41385 0.41526 0.42434 0.42517 0.43484 0.44197 0.44760 0.45428 0.46657 0.47895 0.48777 0.50503 0.51226 0.52040 0.52344 0.52696 0.54523 0.54897 0.56671 0.57975 0.58677 0.58971 0.59873 0.61974 0.62256 0.62677 0.65603 0.66688 0.67639 0.70251 0.71315 0.73205 0.75445 0.77413 0.78025 0.79107 0.80569 0.83745 0.85392 0.86568 0.87596 0.89098 0.90631 0.91619 0.92949 0.93622 0.94478 0.94722 0.95764 0.97570 0.98326 0.99592 1.00181 1.01406 1.03979 1.04991 1.05902 1.07603 1.08366 1.08877 1.09186 1.11380 1.12426 1.13283 1.15148 1.16118 1.16472 1.19349 1.19706 1.21892 1.24583 1.25247 1.26799 1.28501 1.30397 1.33838 1.36563 1.38701 1.42197 1.45317 1.46619 1.47627 1.60924 1.71764 1.77346 22.32018 22.42847 22.50999 22.52726 22.55882 22.56370 22.57838 22.61000 22.63005 22.64250 22.65526 22.66991 22.68834 22.69386 22.70101 22.70783 22.77933 22.78973 31.56700 41.54977 41.58978 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.284360 -0.253107 -0.208967 -0.226152 0.298719 0.080402 -0.532131 -0.510918 -0.426183 -0.545263 -0.012538 0.333345 -0.490555 -0.575418 0.061788 0.300209 -0.398737 -0.425809 -0.257018 -0.238836 -0.513068 0.241710 0.242148 0.246001 0.224801 0.245057 0.225672 0.249500 0.269362 0.216413 0.201249 0.219518 0.215423 0.220500 0.235881 0.242285 0.236774 0.230110 0.229306 0.195454 0.201239 0.236193 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 N C C C C C C C C C C C C C C C C C C -0.284360 -0.253107 -0.208967 0.015559 0.298719 0.080402 -0.043983 -0.041061 0.048990 -0.059488 0.188711 0.333345 -0.055614 -0.119037 0.061788 0.300209 -0.156452 -0.189035 -0.026908 -0.009530 0.119818 0.00000 -3.57106941e-01 -2.49752551e+00 8.75790195e-01 2.70356647e+02 7.57158321e+00 2.11389858e+02 3.10322788e+00 5.72470497e+00 1.31424429e+02 -10.7726 -4.9358 -0.0001 0.0003 0.0005 2.1013 25.5799 47.3029 58.5184 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 25.5115 47.2329 58.4618 62.4273 90.7996 120.6979 131.4220 165.9411 181.9940 211.9689 225.8176 247.9625 251.7220 277.2932 296.5249 323.4340 348.2234 358.7229 386.5834 428.2087 436.4239 451.1758 479.2854 509.1986 511.1122 535.0966 548.9409 582.6633 599.9146 625.7886 656.8723 671.8604 690.9558 734.0998 751.1371 763.3846 788.9665 813.5687 846.6250 861.5813 875.5859 883.5330 915.7128 946.2216 950.4727 969.8691 988.0416 990.2962 998.6979 1018.1790 1025.7365 1035.3951 1042.9016 1057.8227 1063.3985 1106.8582 1113.2827 1118.2426 1128.0142 1149.9205 1152.0124 1158.6488 1174.8645 1180.0052 1196.8931 1205.5759 1210.6361 1225.0650 1232.8414 1239.1679 1261.7678 1287.2779 1293.7295 1299.9584 1310.9973 1327.9839 1336.0899 1339.4547 1344.5458 1352.8723 1359.1386 1370.1973 1387.9948 1428.1823 1432.6281 1440.1781 1443.5318 1446.2630 1451.6904 1452.1191 1456.5976 1470.0717 1476.2550 1476.5979 1490.3507 1552.0633 1579.9968 1596.6977 1617.2347 2893.0829 2919.8403 2932.4266 2940.6900 2972.4050 2977.8824 2980.6475 2985.5541 2990.3668 2996.0973 3036.8685 3042.7480 3048.3275 3050.2071 3081.8639 3088.8588 3095.0996 3115.1159 3119.3204 3139.9301 3161.7313 4.2395 3.4683 4.0702 3.5789 2.9809 3.4135 3.4214 3.1405 1.6922 2.3054 2.8522 3.4376 3.5194 4.4703 2.5763 2.6098 4.6290 2.2948 3.1274 3.9806 2.8816 3.2048 3.5259 3.5630 4.1384 3.0471 4.2940 4.3433 3.5543 5.1419 3.5051 3.6520 3.0425 4.0146 2.3972 1.5813 3.1258 2.3545 2.9793 2.6685 1.3835 2.1650 2.5460 2.4957 1.4094 2.4637 1.3266 2.4037 2.9260 3.8548 3.1706 2.4717 2.2745 2.7377 2.5756 1.4950 1.6713 1.6103 2.4178 1.3733 1.2847 1.2181 1.0941 1.2662 1.8747 1.7247 1.6804 1.6621 1.4423 1.5729 1.5796 1.6760 1.8920 1.3739 1.5381 1.5543 1.6615 1.3438 1.5146 1.7510 1.5694 1.5902 5.2736 1.4850 1.1326 1.4973 2.1039 1.2180 1.1543 1.3352 1.0859 1.0787 1.1190 1.0593 2.4251 10.2646 6.5655 6.9584 6.4942 1.0814 1.0355 1.0814 1.0710 1.0619 1.0685 1.0615 1.0652 1.0967 1.0684 1.0957 1.0999 1.0978 1.0969 1.0959 1.0912 1.0966 1.0868 1.0894 1.0928 1.1004 0.0016 0.0046 0.0082 0.0082 0.0145 0.0293 0.0348 0.0510 0.0330 0.0610 0.0857 0.1245 0.1314 0.2025 0.1335 0.1609 0.3307 0.1740 0.2754 0.4300 0.3234 0.3844 0.4772 0.5443 0.6370 0.5141 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