Gaussian 09 GINC-KIMIK2078 CBGUSER 000294528 EM64L-G09RevD.01 17-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 302.2221999999998 0 1 AuxInfo=1/0/N:11,12,7,8,23,24,19,21,20,22,15,17,16,18,13,14,6,9,10,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(20,21)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.1,24.1/rA:47O1O1NNNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s4s6;s2s5s6;s7;s8;s4;s5;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27480.inp" -scrdir="/scratch/" chk=000294528.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 000294528 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 16 16 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 R48 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 10 6 7 8 9 13 36 10 14 37 9 10 25 11 26 27 12 28 29 30 31 32 33 34 35 15 17 16 18 19 38 20 39 21 40 22 41 23 42 24 43 23 44 24 45 46 47 1.2173 1.2267 1.4838 1.5024 1.4959 1.3976 1.4346 1.0424 1.3878 1.4353 1.0343 1.5541 1.5488 1.1329 1.5282 1.1156 1.112 1.5258 1.1133 1.1149 1.097 1.0967 1.0956 1.0946 1.1029 1.0951 1.4118 1.4045 1.4114 1.4041 1.394 1.0879 1.3945 1.087 1.3965 1.094 1.3966 1.0951 1.3997 1.0897 1.3994 1.0898 1.3977 1.09 1.3978 1.0904 1.087 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 9 9 13 10 10 14 3 3 3 9 9 10 3 3 3 11 11 26 3 3 3 12 12 28 1 1 4 2 2 5 7 7 7 30 30 31 8 8 8 33 33 34 4 4 15 5 5 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 7 8 8 13 36 36 14 37 37 9 10 25 10 25 25 11 26 27 26 27 27 12 28 29 28 29 29 4 6 6 5 6 6 30 31 32 31 32 32 33 34 35 34 35 35 15 17 17 16 18 18 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 24 43 43 23 44 44 24 45 45 21 46 46 22 47 47 113.8686 113.049 113.3295 125.5693 118.229 115.3859 126.0556 117.8577 116.0864 115.0835 110.2858 108.247 111.8187 106.0212 104.7011 109.2918 112.046 109.2979 110.5468 109.7945 105.7974 116.3205 107.1726 106.674 110.2199 109.825 106.091 123.3134 121.8351 114.7248 123.1787 119.2061 117.5161 110.3797 111.9575 112.0544 107.3863 107.5809 107.251 111.4779 111.6181 112.4732 107.4182 107.4523 106.0825 116.8258 122.7861 120.3737 116.7339 122.7836 120.4824 119.3506 120.7194 119.9296 119.279 120.8877 119.8334 119.257 120.5559 120.1856 119.2112 120.5826 120.2062 120.5633 119.5678 119.8688 120.556 119.5739 119.8701 120.7598 119.3242 119.916 120.7401 119.3214 119.9385 119.6947 120.0942 120.2109 119.7313 120.0884 120.1803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 13 13 36 36 9 9 36 36 14 14 37 37 10 10 37 37 3 3 10 10 25 25 3 3 9 9 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 17 17 4 4 15 15 5 5 18 18 5 5 16 16 13 13 38 38 14 14 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 9 10 25 9 10 25 11 26 27 11 26 27 12 28 29 12 28 29 1 6 1 6 15 17 15 17 2 6 2 6 16 18 16 18 1 4 1 4 1 4 2 5 2 5 2 5 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 38 19 38 21 40 21 40 20 39 20 39 22 41 22 41 23 42 23 42 24 43 24 43 23 44 23 44 24 45 24 45 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 47 42.038 -85.5896 160.4097 -89.1776 143.1947 29.1941 151.4339 -85.6823 31.2538 -77.4879 45.3959 162.332 58.9416 -64.8699 -178.1602 -72.5417 163.6469 50.3566 -0.9164 -176.8873 -170.063 13.9661 -172.2236 9.157 -2.8052 178.5755 -2.1301 -178.4772 178.0556 1.7085 179.207 -0.8654 -0.9758 178.9518 6.8082 -177.155 133.6595 -50.3036 -112.8021 63.2348 173.5424 -9.96 44.1351 -139.3673 -70.2199 106.2777 -175.419 65.0122 -55.5404 60.8085 -58.7603 -179.3129 -55.5439 -175.1127 64.3347 162.0046 41.8756 -77.2288 -75.7711 164.1 44.9955 40.765 -79.3639 161.5316 -178.3263 1.9136 0.3284 -179.4317 178.2913 -2.1399 -0.2806 179.2881 179.9168 -0.1277 -0.0125 179.943 -179.9008 0.1185 0.0242 -179.9565 -0.1295 179.9752 179.6325 -0.2628 -0.0049 179.9972 -179.9608 0.0412 0.0341 179.9687 -179.5363 0.3984 -0.0186 179.9713 179.9621 -0.0479 -0.1141 -179.9736 179.781 -0.0786 0.0104 -179.9819 -179.9917 0.0161 0.163 -179.9776 -179.7713 0.0881 0.0015 179.9938 -179.9883 0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15277 LenP2D= 46965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00342 0.00372 0.00422 0.00465 0.00572 0.01091 0.01225 0.01232 0.01496 0.01590 0.01754 0.01760 0.01830 0.01986 0.01990 0.02047 0.02051 0.02073 0.02080 0.02104 0.02106 0.02108 0.02109 0.02119 0.02120 0.02126 0.02126 0.02134 0.02136 0.02466 0.03413 0.03616 0.03870 0.04080 0.04207 0.05326 0.05363 0.05375 0.05495 0.05594 0.05677 0.05778 0.06888 0.07377 0.09351 0.10061 0.12818 0.13284 0.14760 0.15683 0.15785 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16006 0.16009 0.16057 0.16060 0.16135 0.20255 0.20568 0.21719 0.21975 0.21999 0.21999 0.22000 0.22205 0.22625 0.23117 0.23473 0.23741 0.24539 0.24814 0.25032 0.25878 0.26221 0.26861 0.28307 0.29625 0.29671 0.30436 0.31898 0.31923 0.32104 0.32241 0.32330 0.32760 0.33238 0.33649 0.34000 0.34041 0.34166 0.34264 0.34288 0.34373 0.34747 0.34797 0.34829 0.34845 0.34871 0.35040 0.35099 0.35137 0.35170 0.37832 0.40104 0.40745 0.40937 0.41044 0.41467 0.41732 0.42018 0.44169 0.44199 0.44712 0.45229 0.45352 0.45651 0.45962 0.45980 0.46420 0.47571 0.48497 0.54910 0.70677 0.76733 0.94785 RFO step: Lambda=-3.52601528D-07. 1 2 0.00157625 0.00000097 0.00000044 0.00000011 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 R47 R48 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 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 2.40042 2.42237 2.79983 2.82906 2.82157 2.60455 2.68941 1.97280 2.58055 2.68277 1.98046 2.98088 2.97168 2.09944 2.90885 2.09177 2.09305 2.92096 2.09327 2.09067 2.08815 2.08748 2.09085 2.09140 2.08653 2.08288 2.68837 2.68640 2.68580 2.68506 2.66218 2.07298 2.66282 2.07348 2.66856 2.06216 2.66744 2.06328 2.67438 2.07061 2.67403 2.07030 2.67138 2.07126 2.67199 2.07076 2.06983 2.06954 2.01564 2.02549 2.03056 2.24001 1.99063 2.05239 2.26906 1.89726 2.11683 2.01275 1.91871 1.87197 2.00730 1.81362 1.82038 1.96514 1.93874 1.86545 1.92950 1.90139 1.85902 2.04466 1.86542 1.87356 1.91293 1.90619 1.85132 2.18668 2.08861 2.00643 2.19514 2.13670 1.95028 1.91112 1.95735 1.94627 1.87316 1.88449 1.88862 1.90924 1.94832 1.94703 1.88465 1.90459 1.86834 2.03739 2.15800 2.08779 2.04710 2.14398 2.09210 2.09975 2.08677 2.09666 2.09734 2.08952 2.09632 2.08271 2.08361 2.11686 2.08122 2.08324 2.11873 2.09991 2.08575 2.09752 2.09881 2.08717 2.09721 2.11541 2.07615 2.09163 2.11365 2.07775 2.09178 2.08079 2.10007 2.10233 2.08325 2.09898 2.10095 0.74795 -1.55588 2.75829 -1.71784 2.26151 0.29249 2.74751 -1.36087 0.66036 -1.07188 1.10292 3.12415 1.36124 -0.79149 -2.77152 -1.09871 3.03174 1.05172 0.00528 -3.07776 -3.11722 0.08293 -3.13915 0.00703 -0.01723 3.12895 -0.00785 -3.10044 -3.14140 0.04920 -3.13141 0.01138 0.00127 -3.13914 0.47774 -2.71885 2.73907 -0.45752 -1.56577 1.52082 2.96819 -0.22050 0.66152 -2.52717 -1.31287 1.78163 -3.04527 1.16054 -0.96074 1.05805 -1.01933 -3.14060 -0.97909 -3.05646 1.10544 -3.10797 1.09043 -0.99907 -0.97969 -3.06448 1.12921 1.04157 -1.04323 -3.13273 -3.13674 0.00586 0.00046 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0.00082 0.00071 0.00081 0.00074 0.00063 0.00073 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00005 0.00006 0.00008 0.00007 0.00010 0.00010 0.00013 -0.00012 -0.00028 -0.00015 -0.00032 -0.00002 0.00005 0.00000 0.00006 0.00005 -0.00001 0.00001 -0.00004 -0.00008 0.00003 -0.00010 0.00001 0.00006 0.00005 0.00023 0.00021 0.00000 -0.00002 -0.00007 -0.00009 -0.00014 -0.00006 -0.00008 0.00000 0.00005 0.00007 -0.00006 -0.00004 0.00008 0.00001 0.00010 0.00002 -0.00003 0.00002 -0.00038 0.00000 -0.00007 -0.00009 -0.00010 0.00004 0.00000 0.00004 0.00001 -0.00023 -0.00016 0.00011 -0.00001 0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00037 -0.00003 0.00015 -0.00022 0.00011 0.00011 0.00021 -0.00009 -0.00012 -0.00002 -0.00037 0.00025 -0.00007 0.00017 0.00014 0.00022 0.00006 -0.00024 0.00009 -0.00010 -0.00005 -0.00006 -0.00012 0.00028 -0.00013 0.00009 -0.00005 0.00007 -0.00007 0.00001 0.00038 0.00007 -0.00051 -0.00007 0.00008 0.00001 -0.00005 -0.00002 0.00005 0.00005 0.00004 -0.00004 -0.00002 0.00000 -0.00003 0.00013 -0.00017 0.00004 -0.00009 0.00008 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00012 0.00059 0.00048 0.00041 0.00088 0.00077 0.00096 0.00128 0.00111 0.00060 0.00092 0.00075 0.00050 0.00082 0.00081 0.00099 0.00131 0.00130 -0.00009 -0.00032 -0.00049 -0.00072 -0.00013 -0.00014 0.00028 0.00026 -0.00033 0.00106 -0.00063 0.00076 -0.00020 -0.00032 0.00014 0.00002 0.00075 0.00097 0.00012 0.00034 0.00035 0.00057 0.00074 -0.00058 0.00118 -0.00014 0.00094 -0.00039 0.00079 0.00085 0.00072 0.00048 0.00054 0.00042 0.00055 0.00061 0.00049 0.00126 0.00122 0.00126 0.00094 0.00090 0.00094 0.00085 0.00081 0.00085 -0.00002 -0.00004 -0.00001 -0.00003 0.00007 0.00014 0.00005 0.00012 -0.00005 0.00003 0.00007 0.00014 0.00000 -0.00013 -0.00012 -0.00026 -0.00003 0.00002 -0.00001 0.00004 0.00006 0.00003 -0.00002 -0.00005 -0.00006 0.00000 -0.00014 -0.00007 0.00004 0.00006 0.00018 0.00020 0.00001 0.00000 -0.00003 -0.00004 -0.00014 -0.00008 -0.00010 -0.00004 0.00003 0.00004 -0.00003 -0.00002 0.00009 0.00003 0.00007 0.00001 2.40039 2.42239 2.79945 2.82907 2.82150 2.60446 2.68931 1.97284 2.58055 2.68280 1.98047 2.98065 2.97152 2.09955 2.90883 2.09182 2.09302 2.92098 2.09327 2.09066 2.08814 2.08745 2.09085 2.09137 2.08654 2.08288 2.68838 2.68636 2.68578 2.68506 2.66217 2.07298 2.66281 2.07347 2.66853 2.06219 2.66744 2.06326 2.67439 2.07061 2.67402 2.07030 2.67138 2.07126 2.67198 2.07076 2.06982 2.06954 2.01527 2.02546 2.03071 2.23980 1.99074 2.05250 2.26927 1.89717 2.11671 2.01274 1.91835 1.87222 2.00723 1.81379 1.82051 1.96535 1.93880 1.86521 1.92959 1.90129 1.85897 2.04460 1.86529 1.87384 1.91280 1.90628 1.85127 2.18675 2.08855 2.00644 2.19551 2.13677 1.94977 1.91106 1.95742 1.94627 1.87311 1.88447 1.88867 1.90930 1.94836 1.94698 1.88463 1.90458 1.86832 2.03752 2.15783 2.08783 2.04701 2.14406 2.09211 2.09972 2.08677 2.09669 2.09734 2.08952 2.09633 2.08270 2.08359 2.11690 2.08121 2.08322 2.11876 2.09991 2.08575 2.09753 2.09881 2.08717 2.09721 2.11540 2.07615 2.09163 2.11365 2.07776 2.09177 2.08080 2.10007 2.10232 2.08325 2.09898 2.10096 0.74807 -1.55529 2.75877 -1.71744 2.26239 0.29326 2.74847 -1.35960 0.66146 -1.07129 1.10384 3.12490 1.36174 -0.79068 -2.77071 -1.09772 3.03305 1.05302 0.00519 -3.07809 -3.11770 0.08221 -3.13928 0.00689 -0.01695 3.12921 -0.00817 -3.09938 3.14116 0.04995 -3.13160 0.01106 0.00141 -3.13912 0.47849 -2.71788 2.73919 -0.45718 -1.56542 1.52139 2.96893 -0.22108 0.66270 -2.52731 -1.31193 1.78125 -3.04449 1.16138 -0.96002 1.05853 -1.01879 -3.14019 -0.97854 -3.05585 1.10593 -3.10671 1.09165 -0.99781 -0.97875 -3.06358 1.13015 1.04242 -1.04241 -3.13187 -3.13676 0.00582 0.00045 -3.14015 3.13588 -0.00556 -0.00102 3.14074 -3.14112 -0.00073 -0.00056 3.13983 3.14112 -0.00120 0.00062 3.14148 0.00042 -3.14068 3.14101 -0.00008 0.00015 -3.14136 -3.14023 0.00144 0.00073 -3.14134 -3.14103 0.00009 -0.00028 3.14120 -3.14113 0.00035 -0.00071 3.14132 3.14039 -0.00077 0.00019 -3.14143 -3.14148 0.00008 0.00013 3.14129 -3.14098 0.00018 -0.00013 3.14150 3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000030 0.005648 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.893376e-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 R47 R48 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 10 6 7 8 9 13 36 10 14 37 9 10 25 11 26 27 12 28 29 30 31 32 33 34 35 15 17 16 18 19 38 20 39 21 40 22 41 23 42 24 43 23 44 24 45 46 47 1.2702 1.2819 1.4816 1.4971 1.4931 1.3783 1.4232 1.044 1.3656 1.4197 1.048 1.5774 1.5725 1.111 1.5393 1.1069 1.1076 1.5457 1.1077 1.1063 1.105 1.1046 1.1064 1.1067 1.1041 1.1022 1.4226 1.4216 1.4213 1.4209 1.4088 1.097 1.4091 1.0972 1.4121 1.0912 1.4115 1.0918 1.4152 1.0957 1.415 1.0956 1.4136 1.0961 1.414 1.0958 1.0953 1.0952 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 9 9 13 10 10 14 3 3 3 9 9 10 3 3 3 11 11 26 3 3 3 12 12 28 1 1 4 2 2 5 7 7 7 30 30 31 8 8 8 33 33 34 4 4 15 5 5 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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120.1615 121.2039 118.9547 119.8414 121.1033 119.0466 119.8501 119.2206 120.3249 120.4545 119.3612 120.2629 120.3758 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 13 13 36 36 9 9 36 36 14 14 37 37 10 10 37 37 3 3 10 10 25 25 3 3 9 9 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 17 17 4 4 15 15 5 5 18 18 5 5 16 16 13 13 38 38 14 14 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 9 10 25 9 10 25 11 26 27 11 26 27 12 28 29 12 28 29 1 6 1 6 15 17 15 17 2 6 2 6 16 18 16 18 1 4 1 4 1 4 2 5 2 5 2 5 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 38 19 38 21 40 21 40 20 39 20 39 22 41 22 41 23 42 23 42 24 43 24 43 23 44 23 44 24 45 24 45 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 42.8545 -89.1455 158.0382 -98.4252 129.5748 16.7585 157.4207 -77.9723 37.8356 -61.4144 63.1926 179.0005 77.9932 -45.3493 -158.7965 -62.9514 173.7061 60.2589 0.3025 -176.3429 -178.6033 4.7513 -179.86 0.403 -0.9873 179.2756 -0.4497 -177.6423 180.0113 2.8187 -179.4163 0.6517 0.0727 -179.8592 27.3724 -155.7788 156.9372 -26.2139 -89.7122 87.1366 170.0648 -12.6336 37.9023 -144.7961 -75.2217 102.0799 -174.4814 66.4938 -55.0466 60.6218 -58.403 -179.9434 -56.0977 -175.1225 63.3371 -178.0734 62.4768 -57.2427 -56.132 -175.5817 64.6988 59.6773 -59.7724 -179.4919 -179.7219 0.3359 0.0263 -179.9159 179.6688 -0.3263 -0.0611 179.9439 -179.9699 -0.0433 -0.0358 179.8908 179.9724 -0.0612 0.0421 180.0085 0.0254 -179.9491 179.9673 -0.0072 0.005 -179.9882 -179.9212 0.0855 0.0454 -179.9858 -179.9596 0.0092 -0.0183 179.9739 -179.984 0.0082 -0.0414 179.9843 179.9329 -0.0414 0.0189 -179.9864 -179.9879 0.0069 0.0058 179.9801 -179.9627 0.0116 -0.0122 179.993 179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:11,12,7,8,23,24,19,21,20,22,15,17,16,18,13,14,6,9,10,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(20,21)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.1,24.1/rA:47O1O1NNNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s4s6;s2s5s6;s7;s8;s4;s5;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.048744 0.000000 2.845540 3.623547 0.000000 2.302943 2.674445 3.805903 0.000000 4.560152 2.300839 2.718678 4.303258 0.000000 2.427449 2.399530 1.483762 2.487009 2.512112 0.000000 2.727195 4.316549 1.502447 4.251233 3.324709 2.502599 0.000000 3.411883 4.792961 1.495945 4.581058 4.003477 2.485448 2.505067 0.000000 1.217250 2.904506 2.563553 1.397568 3.735087 1.554077 2.926052 3.356164 0.000000 3.587877 1.226692 2.488749 2.952040 1.387754 1.548815 3.255957 3.741802 2.569668 0.000000 4.228125 5.390130 2.471840 5.736622 3.806937 3.762943 1.528230 3.141293 4.434044 4.239679 0.000000 2.982112 5.424539 2.567064 4.406156 5.170515 3.064118 3.209406 1.525754 3.261121 4.574899 4.119110 0.000000 2.904524 3.901249 5.075011 1.434629 5.656460 3.866586 5.300684 5.750039 2.518713 4.329355 6.814693 5.292390 0.000000 5.853649 2.907177 4.132956 5.338127 1.435268 3.887267 4.582194 5.389682 4.991524 2.516046 4.829263 6.600300 6.609120 0.000000 4.291062 4.279536 6.226844 2.424766 6.354890 4.887515 6.537899 6.955710 3.746904 5.027354 8.024672 6.571762 1.411825 7.095526 0.000000 6.852330 4.297615 4.786247 6.629801 2.423797 4.914804 5.097759 5.926449 6.117700 3.743096 4.910859 7.289723 7.918441 1.411448 8.472802 0.000000 2.803054 5.079072 5.479660 2.492614 6.539779 4.545419 5.452306 5.989106 3.014141 5.287278 6.951483 5.254596 1.404535 7.598188 2.443621 8.825526 0.000000 6.393322 2.798800 5.152949 5.405324 2.492737 4.553016 5.611174 6.437012 5.415584 3.012935 6.057046 7.501057 6.532683 1.404065 6.741610 2.444213 7.665285 0.000000 5.255661 5.649454 7.473295 3.707686 7.708736 6.194470 7.668065 8.139222 4.931545 6.395554 9.164166 7.595442 2.421986 8.425133 1.394050 9.796145 2.805318 8.017240 0.000000 8.129032 5.261682 6.173806 7.739904 3.707274 6.219114 6.433386 7.314790 7.359967 4.928964 6.185000 8.678078 8.969186 2.421191 9.381765 1.394534 9.939761 2.805714 10.671466 0.000000 4.144437 6.271573 6.870896 3.752169 7.861452 5.932148 6.777017 7.340473 4.407006 6.600776 8.251722 6.502943 2.416665 8.849456 2.800937 10.100896 1.396530 8.801344 2.418827 11.161425 0.000000 7.751044 4.142449 6.460147 6.732861 3.752229 5.941085 6.843977 7.731038 6.794590 4.406308 7.120716 8.855690 7.787104 2.415731 7.871437 2.801626 8.937502 1.396574 9.084594 2.419184 10.014192 0.000000 5.204045 6.518598 7.757220 4.230894 8.380455 6.641461 7.778412 8.313262 5.204249 7.080533 9.271619 7.572586 2.797893 9.223036 2.426271 10.545154 2.429053 8.964652 1.399669 11.501165 1.397664 10.088352 0.000000 8.528971 5.206196 6.899087 7.790997 4.230281 6.657882 7.202828 8.118160 7.657334 5.202343 7.183083 9.383229 8.918279 2.796383 9.123053 2.426391 9.996170 2.428974 10.358835 1.399425 11.128835 1.397802 11.301151 0.000000 3.069583 2.735316 2.130217 2.749758 3.099945 1.132948 3.437462 2.518597 2.161157 2.138461 4.590668 2.970410 4.100972 4.392258 5.004200 5.421207 4.858143 4.976017 6.315225 6.693588 6.202589 6.343025 6.832215 7.093049 0.000000 2.296149 4.992863 2.181770 4.305663 4.348937 3.009540 1.115582 2.698056 2.945425 4.049127 2.185573 2.855590 5.134857 5.636880 6.475346 6.206882 5.004273 6.585463 7.478273 7.535316 6.262484 7.847799 7.394535 8.269778 3.844010 0.000000 2.692179 3.810198 2.144332 3.888018 3.038862 2.571053 1.111997 3.434955 2.754760 2.914359 2.173249 4.059573 4.871883 4.146042 6.013706 4.787182 5.114400 5.011020 7.129690 6.038728 6.398092 6.216415 7.302172 6.662944 3.673840 1.776652 0.000000 4.186435 4.791980 2.112052 4.890392 4.026115 2.747507 3.421348 1.113309 3.866300 3.808287 3.949220 2.177513 6.137970 5.326762 7.215386 5.849792 6.550377 6.337972 8.451578 7.196085 7.898914 7.595196 8.758215 7.974361 2.366392 3.767395 4.242610 0.000000 4.163530 5.649285 2.106657 5.577640 4.484003 3.415289 2.641213 1.114921 4.279186 4.508888 2.719560 2.173666 6.719597 5.784691 7.965058 6.078628 6.859524 6.970489 9.128962 7.451413 8.193859 8.188872 9.236610 8.404981 3.579387 2.820409 3.712672 1.780609 0.000000 4.648881 6.056512 3.430345 6.287665 4.552187 4.590852 2.169426 4.126507 5.018336 4.988194 1.096966 4.910174 7.228313 5.430646 8.443115 5.438207 7.238415 6.592865 9.498076 6.604284 8.457469 7.574512 9.511693 7.586935 5.513174 2.529620 2.482781 5.005244 3.672246 0.000000 4.674909 6.119981 2.784690 6.322603 4.523862 4.235213 2.188942 2.899112 4.961642 4.926850 1.096654 3.846950 7.404707 5.597998 8.668140 5.598707 7.464663 6.882632 9.800175 6.883691 8.766235 7.953425 9.850938 7.961773 4.869937 2.540034 3.099752 3.684427 2.130277 1.767745 0.000000 4.879820 5.173648 2.710449 6.031244 3.246430 3.898680 2.189326 3.538955 4.836154 4.013169 1.095585 4.768918 7.219906 4.064905 8.322637 3.939864 7.542707 5.374647 9.536265 5.184005 8.872049 6.332883 9.787732 6.261201 4.685691 3.110920 2.563240 4.098405 3.164106 1.769086 1.765098 0.000000 3.966851 6.477579 3.484364 5.444449 6.105393 4.121934 4.040541 2.179263 4.338829 5.604620 4.693408 1.094638 6.249439 7.518431 7.523152 8.104305 6.097285 8.480069 8.481919 9.493515 7.262143 9.814207 8.374059 10.273414 3.929248 3.604825 4.986680 2.635931 2.414709 5.446586 4.183178 5.377447 0.000000 2.326548 5.531241 2.745506 4.207208 5.367835 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10.348497 0.000000 8.883719 5.396848 6.730457 7.887542 4.254638 6.659769 7.113661 7.662101 7.845759 5.267251 7.108864 9.154429 9.063944 2.836283 9.186560 2.448886 10.264764 2.460446 10.462712 1.415038 11.414504 1.413956 11.517883 0.000000 2.913132 2.856211 2.099044 2.911327 2.979113 1.110975 3.411778 2.507038 2.136642 2.137803 4.622261 3.201880 4.224457 4.297254 5.161792 5.256971 4.962238 5.006009 6.481493 6.575768 6.323138 6.376249 6.987677 7.062515 0.000000 2.412104 5.021019 2.158385 4.092874 4.288417 2.948680 1.106917 2.855312 2.879434 4.040955 2.188842 2.933309 4.979317 5.538648 6.266008 6.023403 5.002785 6.578752 7.333648 7.368359 6.295474 7.824131 7.355555 8.179766 3.749986 0.000000 3.143526 3.897883 2.105015 3.733082 3.022731 2.589666 1.107593 3.450556 2.882035 2.964243 2.168647 4.169424 4.786390 4.087335 5.814462 4.647129 5.232957 5.037858 6.998654 5.917176 6.525890 6.224018 7.315632 6.610558 3.659322 1.774548 0.000000 4.048862 4.696961 2.101649 4.939385 3.676327 2.643992 3.449102 1.107710 3.820422 3.627408 4.029857 2.182915 6.215297 4.875717 7.287429 5.291584 6.696526 5.973680 8.574077 6.631076 8.080954 7.181483 8.932914 7.476211 2.201591 3.852466 4.203792 0.000000 4.427194 5.588889 2.106751 5.745484 4.034077 3.409827 2.774162 1.106336 4.468694 4.346893 2.722367 2.176901 6.989820 5.138633 8.168207 5.200434 7.314499 6.449086 9.429854 6.534061 8.706175 7.557021 9.677695 7.606783 3.502241 3.214912 3.754087 1.769066 0.000000 4.886170 6.219436 3.468182 6.107416 4.699878 4.642420 2.173928 4.119580 5.065013 5.132341 1.105000 4.681047 7.069513 5.489325 8.184788 5.413735 7.236776 6.683721 9.281396 6.547108 8.463238 7.621436 9.414723 7.574659 5.523639 2.524872 2.471327 5.099052 3.773716 0.000000 4.753703 6.327547 2.869615 6.257735 4.646800 4.315887 2.207201 2.868221 5.005016 5.094602 1.104645 3.422056 7.354180 5.598978 8.568809 5.471698 7.515128 6.936009 9.740195 6.716684 8.834377 7.945035 9.867747 7.863899 4.904785 2.550643 3.104954 3.849531 2.242230 1.779948 0.000000 5.144730 5.422491 2.773303 5.995676 3.442004 4.022708 2.200617 3.400907 4.973334 4.229076 1.106430 4.488553 7.202383 4.103428 8.218947 3.843560 7.659059 5.437346 9.471595 5.030868 8.993674 6.321317 9.827528 6.164781 4.768710 3.116637 2.549559 4.125987 2.905237 1.788779 1.791177 0.000000 4.204584 6.676528 3.515510 5.991696 5.863782 4.250997 4.191035 2.179453 4.699663 5.651255 4.616154 1.106724 6.950947 7.151082 8.244783 7.484157 6.923072 8.293671 9.327317 8.848320 8.190555 9.537156 9.312289 9.795227 3.939733 3.969841 5.206055 2.486943 2.503217 5.464658 3.986412 5.177007 0.000000 3.183818 6.307663 2.914888 5.298848 5.513667 3.812256 2.963995 2.206031 3.936013 5.262355 3.470973 1.104146 6.164509 6.846776 7.539766 7.218158 5.997224 7.995682 8.570194 8.610289 7.259732 9.266298 8.457141 9.549700 3.966605 2.428477 3.978859 3.111387 2.536343 4.103016 2.968589 4.314233 1.788431 0.000000 2.537149 5.487857 2.875706 4.337777 5.231785 3.094814 3.557386 2.203635 3.101558 4.645521 4.544886 1.102210 5.191408 6.631389 6.502391 7.274031 5.141844 7.592028 7.543965 8.676123 6.415755 8.941610 7.515688 9.432543 2.846200 3.165442 4.352372 2.572659 3.105222 5.316966 4.302803 5.199015 1.799724 1.774146 0.000000 3.224828 1.754570 3.910169 1.043959 3.669471 2.516909 4.428436 5.007981 2.040210 2.337927 5.859132 5.508130 2.119347 4.622631 2.570064 5.953240 3.421366 4.656733 3.976438 7.049357 4.565093 6.000549 4.799515 7.077320 2.882544 4.638032 3.930644 5.012765 5.923408 6.384216 6.546800 6.024288 6.452272 5.901654 4.923590 0.000000 4.492239 3.184214 1.898922 4.503571 1.048014 2.332402 2.636635 2.895902 3.756091 1.970033 3.064080 4.329868 5.894187 2.158477 6.699295 2.641225 6.726241 3.441340 8.076814 4.046660 8.098541 4.601058 8.705156 4.854055 2.891093 3.666477 2.650695 3.003563 3.053863 3.948681 3.669350 2.575181 5.073838 4.712493 4.660440 4.198218 0.000000 4.889223 3.513149 6.189053 2.623278 5.743390 4.815011 6.526583 7.267686 3.998534 4.496940 7.964419 7.590169 2.183378 6.407436 1.096973 7.798602 3.450522 6.012997 2.177018 8.691924 3.913451 7.143912 3.443822 8.412352 5.070678 6.585579 5.885774 7.252956 8.211165 8.332070 8.709709 8.160556 8.518675 7.918843 6.853644 2.310562 6.408287 0.000000 6.818992 4.913979 4.115477 6.736993 2.634306 4.719798 4.451486 4.772669 6.109261 3.994936 4.073452 6.280390 8.092903 2.184075 8.740698 1.097236 8.988172 3.452320 10.110670 2.177330 10.324100 3.915519 10.842422 3.443471 5.179515 5.553807 4.381874 4.805016 4.428638 4.732128 4.615465 3.042551 6.831138 6.574115 6.829160 6.283494 2.393986 8.299528 0.000000 2.217596 5.397092 5.068301 2.755416 6.472573 4.348690 4.944440 5.705611 2.786569 5.338930 6.383939 5.179784 2.175762 7.721224 3.444103 8.794056 1.091247 8.129078 3.927448 10.063574 2.187587 9.491495 3.455084 10.384144 4.702442 4.263272 4.822855 6.161888 6.635341 6.599346 6.772785 7.131211 6.090449 5.075461 4.351173 3.785579 6.456194 4.347010 8.753222 0.000000 6.403439 2.247827 5.133526 4.837390 2.736747 4.358010 5.726293 6.283536 5.187176 2.790810 6.469306 7.516972 5.895066 2.175378 5.857381 3.444869 7.217306 1.091840 7.138644 3.928821 8.282087 2.188667 8.262953 3.455312 4.713514 6.568328 5.081946 6.051031 6.728054 7.034482 7.304364 5.945465 8.316912 8.003302 7.410838 3.886703 3.779717 5.022436 4.347958 7.525981 0.000000 6.428329 6.004612 8.342743 4.591548 8.178958 7.037120 8.488384 9.355582 5.899235 6.929054 9.950882 9.399004 3.445216 8.847894 2.169250 10.220323 3.931947 8.401028 1.095718 11.079422 3.436806 9.439045 2.182322 10.733226 7.277809 8.315553 7.846346 9.424298 10.335782 10.169734 10.673874 10.291572 10.312361 9.601571 8.541076 4.653431 8.784429 2.499039 10.708894 5.023120 7.397410 0.000000 9.129483 6.459657 6.559826 8.682093 4.595279 6.959489 6.819943 7.248072 8.296113 5.898400 6.363622 8.769502 9.971019 3.443412 10.369886 2.170298 11.006826 3.932603 11.702337 1.095558 12.266850 3.437957 12.597199 2.181834 7.383552 7.923494 6.556630 7.170292 6.881528 6.812442 6.941965 5.283971 9.283211 9.071621 9.290234 8.048778 4.732332 9.749182 2.500457 10.913406 5.024344 12.131986 0.000000 4.727216 7.271201 7.553342 4.667390 8.710844 6.729905 7.346378 8.206310 5.156631 7.506123 8.742846 7.591240 3.434814 9.845627 3.912536 11.004112 2.166593 10.028835 3.435115 12.190664 1.096063 11.324217 2.177549 12.344361 7.029382 6.633642 7.087839 8.617741 9.139841 8.811516 9.167804 9.501846 8.423103 7.436865 6.704800 5.535774 8.824372 5.009501 11.070076 2.509623 9.283818 4.345924 13.091836 0.000000 8.830052 4.760266 7.245932 7.313193 4.655018 6.723968 7.716711 8.325088 7.648640 5.162252 8.111582 9.699020 8.294162 3.433328 8.096329 3.914083 9.622845 2.166847 9.263317 3.436261 10.613707 1.095800 10.467512 2.177713 7.069186 8.669927 7.047442 8.062250 8.547746 8.575895 8.960766 7.350409 10.430493 10.160807 9.731963 6.362023 5.564249 7.174389 5.011312 9.963775 2.512482 9.346089 4.346014 11.628944 0.000000 6.380853 7.522126 8.903146 5.357369 9.416946 7.799590 8.832410 9.751698 6.347959 8.146025 10.287896 9.413330 3.936346 10.324835 3.442567 11.619721 3.453033 10.156525 2.183540 12.639314 2.183494 11.318341 1.095305 12.508722 8.067291 8.348684 8.344095 9.998526 10.734375 10.384470 10.879098 10.868209 10.286585 9.419968 8.495074 5.873803 9.793534 4.349426 11.914133 4.360586 9.248358 2.519070 13.633262 2.514206 11.385529 0.000000 9.968255 6.412940 7.812782 8.924621 5.349693 7.753430 8.161543 8.720915 8.925114 6.347941 8.082346 10.223741 10.065328 3.931435 10.115411 3.441622 11.284575 3.451188 11.356217 2.182586 12.401937 2.182818 12.448560 1.095155 8.143198 9.230965 7.643995 8.521229 8.621568 8.497953 8.828324 7.106207 10.842895 10.612609 10.519440 8.091236 5.930557 9.301527 4.348705 11.434113 4.360715 11.563916 2.517414 13.344446 2.513164 13.416100 0.000000 0.3182891 0.1314059 0.0992425 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= 271 271 271 272 272 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15213 LenP2D= 46678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.66D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1050.64822040902 -1050.57093382561 0.077286583414 -1050.98980584516 -0.418872019553 -1051.01665032166 -0.026844476494 -1051.14828914995 -0.131638828292 -1051.15581850015 -0.007529350202 -1051.15686323248 -0.001044732332 -1051.15712537542 -0.000262142933 -1051.15714825212 -0.000022876700 -1051.15728884096 -0.000140588839 -1051.15729649907 -0.000007658110 -1051.15729358260 0.000002916461 -1051.15729731689 -0.000003734282 -1051.15729741288 -0.000000095990 -1051.15729741691 -0.000000004036 -1051.15729741699 -0.000000000080 -1051.15729741701 -0.000000000018 -1051.15729741703 -0.000000000016 -1051.15729742 18 1.046700874045e+03 -6.456164186454e+03 2.354397389390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. 7.93849620e-01 5.93337617e-01 1.26368212e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 7 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 1 1 1 1 1 -0.046949443 0.030699318 0.039069778 -0.010261841 -0.057631163 -0.038241806 -0.011760842 -0.003353507 -0.004387801 -0.003269134 -0.006429169 -0.003458390 0.001007839 -0.000488840 0.002649284 0.016705465 0.011629986 -0.001145269 0.000945581 0.002384403 0.003688896 0.014923802 0.003883026 0.004767786 0.036496981 -0.037203956 -0.046351034 0.017073395 0.047328767 0.029682539 -0.001873430 0.000055287 0.005020873 -0.011647164 0.000551133 0.002809684 0.020300349 0.006825642 0.000849344 -0.013623518 0.016194154 -0.001104797 0.002833597 0.001113908 0.000339636 -0.001975621 0.001137201 -0.000655397 -0.004239943 0.012232619 0.009033464 -0.009962448 -0.008864397 -0.010081626 -0.000373717 -0.009161602 -0.006422569 0.008415885 0.003633010 0.006811720 -0.007510324 0.002045349 0.002511877 0.001420378 -0.007691288 -0.002594092 -0.010032378 -0.004630355 -0.001953193 0.008476360 -0.007613230 0.001710272 -0.001213459 -0.004747950 0.011915283 0.006266107 -0.002442463 0.000195206 0.001650666 0.003891982 -0.002317645 -0.001748541 0.000252259 0.002580685 -0.001331772 -0.003750580 -0.004592632 -0.002352504 -0.000591459 0.005547760 -0.000175862 0.005290689 -0.000276141 0.006138024 -0.003390516 -0.001029252 0.001407701 0.007724640 -0.001575611 0.000926072 0.001364609 0.000656537 -0.000559556 -0.002865901 -0.006208200 -0.001847787 0.008671589 0.009013585 -0.009239043 -0.001106982 -0.007369475 0.005623446 -0.001239042 -0.001776587 -0.001185855 0.006348590 0.002183863 0.001111515 -0.003183693 -0.002302956 0.002720528 0.002767953 0.002855585 -0.000053965 -0.003466562 -0.002423854 0.002962642 0.001257832 0.002425865 -0.003220325 0.001660479 0.001569847 -0.000156463 -0.003174113 -0.001516711 -0.005079010 -0.002691225 -0.001254092 0.004237615 -0.003226431 0.001149762 0.057631163 0.012522658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1051.18018666101 -1051.18021742532 -0.000030764314 -1051.18021679938 0.000000625945 -1051.18021759499 -0.000000795612 -1051.18021763444 -0.000000039456 -1051.18021764378 -0.000000009331 -1051.18021764469 -0.000000000910 -1051.18021764468 0.000000000009 -1051.18021764472 -0.000000000040 -1051.18021764 9 1.045844106182e+03 -6.416388080232e+03 2.334897547911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -18.759327 -18.739779 -14.044873 -14.029199 -14.017134 -10.020152 -10.008336 -9.966143 -9.961111 -9.948202 -9.932920 -9.927204 -9.916673 -9.915245 -9.911917 -9.909932 -9.906507 -9.903681 -9.903197 -9.900834 -9.898669 -9.895768 -9.894295 -9.880311 -0.969927 -0.951267 -0.880401 -0.855817 -0.849005 -0.777984 -0.765466 -0.713979 -0.694576 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1.045844106182D+03 PT11347.500S 2018-04-17T13:41:49.000+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 43 44 45 46 47 O O N N N 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 H H H H H -0.244402 -0.280707 -0.158098 -0.465101 -0.452063 -0.384537 -0.320746 -0.379062 0.238940 0.210262 -0.705003 -0.684023 0.456242 0.478885 -0.460543 -0.466126 -0.343834 -0.333469 -0.199481 -0.198712 -0.230388 -0.228364 -0.258370 -0.255850 0.271343 0.244384 0.218566 0.220387 0.203903 0.223682 0.215899 0.202974 0.217550 0.260294 0.212890 0.360822 0.348102 0.238247 0.232134 0.303873 0.309255 0.228133 0.229727 0.228155 0.230835 0.230517 0.232880 0.00000 -10.02015 -10.00834 -9.96614 -9.96111 -9.94820 -9.93292 -9.92720 -9.91667 -9.91525 -9.91192 -9.90993 -9.90651 -9.90368 -9.90320 -9.90083 -9.89867 -9.89577 -9.89430 -9.88031 -0.96993 -0.95127 -0.88040 -0.85582 -0.84901 -0.77798 -0.76547 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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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13249 0.85918 0.96830 0.87516 1.18725 1.13609 1.06062 0.33887 0.33459 0.38131 1.13247 0.85925 0.96340 0.88043 1.23620 1.08025 1.07466 0.43941 0.29287 0.36368 1.15932 0.83102 0.81445 0.76313 1.18894 0.92780 0.90914 0.40741 0.11911 0.07460 1.15914 0.83104 0.82335 0.76573 1.00540 1.01646 1.10145 0.18703 0.16696 0.39424 1.15913 0.83105 0.82478 0.75427 1.00203 1.04759 1.07638 0.15615 0.24436 0.33202 1.17434 0.81389 0.72047 0.69189 0.87180 0.85625 0.87473 0.12872 0.07252 0.14443 1.17432 0.81425 0.73157 0.62478 0.91676 0.93322 0.77895 0.15454 0.17565 0.01419 1.17436 0.81422 0.73433 0.62220 0.90380 0.78260 0.93153 0.13929 0.07728 0.18439 1.17453 0.81403 0.78479 0.28526 0.88718 0.82586 0.76615 0.05130 0.09018 0.13777 1.17453 0.81402 0.78309 0.29439 0.84663 0.85682 0.77504 0.09364 0.05566 0.12173 1.17424 0.81432 0.72369 0.69745 0.90231 0.91516 0.89162 0.19886 0.21051 0.17638 1.17424 0.81438 0.72574 0.68171 0.88624 0.89822 0.92588 0.13011 0.17236 0.24689 1.17440 0.81411 0.76622 0.31133 0.84499 0.89910 0.82454 -0.13534 -0.09010 0.13570 1.17439 0.81412 0.76626 0.30449 0.82518 0.88754 0.86003 -0.03755 -0.11623 0.05172 1.17435 0.81410 0.74848 0.55622 0.93713 0.88168 0.80527 0.17716 0.12379 0.22817 1.17435 0.81410 0.74871 0.55016 0.88345 0.90756 0.83289 0.12701 0.20664 0.19979 1.17436 0.81408 0.75237 0.54630 0.89382 0.92905 0.80042 0.01187 0.19722 0.23237 1.17436 0.81409 0.75251 0.55025 0.91019 0.87328 0.84032 0.12723 0.08871 0.21858 1.17442 0.81415 0.75653 0.51428 0.91061 0.90537 0.78734 -0.05221 0.15968 0.22684 1.17442 0.81416 0.75687 0.51516 0.88633 0.88966 0.82731 0.11069 0.02204 0.19981 1.17442 0.81412 0.75573 0.53185 0.93359 0.88842 0.77956 0.10590 0.03121 0.20081 1.17442 0.81412 0.75614 0.53353 0.87449 0.90955 0.81729 0.01839 0.16170 0.15295 1.17441 0.81419 0.75389 0.52819 0.92752 0.88752 0.79178 0.10440 0.06380 0.20990 1.17441 0.81418 0.75457 0.53029 0.89487 0.89025 0.82060 0.15478 0.06868 0.14965 0.50574 0.21922 0.51043 0.22918 0.51598 0.26744 0.51683 0.27374 0.51751 0.26442 0.50857 0.26376 0.51178 0.26612 0.51049 0.28405 0.50891 0.28794 0.51096 0.26759 0.50798 0.23980 0.46451 0.15760 0.46317 0.16853 0.51488 0.24685 0.51521 0.25863 0.50699 0.19026 0.50702 0.18824 0.51610 0.25880 0.51580 0.25668 0.51603 0.26020 0.51554 0.25650 0.51592 0.25735 0.51551 0.25424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N N 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 H H H H H -0.273862 -0.322619 -0.194935 -0.450794 -0.427768 -0.349041 -0.318234 -0.363998 0.182959 0.184456 -0.704532 -0.655783 0.455051 0.470054 -0.446356 -0.444662 -0.351847 -0.349506 -0.197029 -0.196447 -0.215604 -0.212589 -0.255600 -0.252290 0.275038 0.260393 0.216575 0.209429 0.218064 0.227668 0.222104 0.205460 0.203148 0.221449 0.252222 0.377888 0.368305 0.238268 0.226159 0.302750 0.304742 0.225102 0.227516 0.223765 0.227959 0.226730 0.230242 0.00000 1.09757415e+00 5.31937146e-01 5.41586609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7898 1.3520 1.3766 3.3920 -136.7793 -132.2951 -142.3563 5.7064 4.8344 5.4771 0.3643 4.8484 -5.2127 5.7064 4.8344 5.4771 24.4920 -53.8339 195.9190 28.1510 -60.5707 84.0800 12.5058 -9.7636 38.6149 -15.0140 -8327.7216 -3527.4095 -2049.3147 -31.2348 -972.2166 43.1300 -405.6888 -1409.4985 -482.0399 -1995.8939 -1873.0382 -887.1856 -69.8556 -395.2831 74.4780 0 -1051.1802176 7.17E-9 2.959E-5 0.2708512,3.6046917,-3.8755429,4.2425948,3.5942918,4.072088 C01 [X(C19H23N3O2)] 1.0975742 0.5319371 0.5415866 @ 0.000074488 -0.000025440 -0.000016362 -0.000000204 0.000039795 -0.000041934 0.000027408 -0.000123488 -0.000102654 -0.000009300 0.000012060 0.000009047 -0.000076437 0.000142195 0.000015522 0.000003937 0.000108265 0.000089022 0.000030415 -0.000009806 -0.000014924 0.000006798 -0.000036234 0.000028712 -0.000034711 0.000015741 0.000038507 -0.000087010 -0.000104161 0.000060007 0.000005291 0.000002747 -0.000010421 0.000009968 0.000000833 0.000004558 0.000007515 0.000005815 0.000004422 0.000051334 -0.000000675 0.000002195 -0.000013001 -0.000011196 -0.000000709 -0.000008730 0.000010024 -0.000007156 -0.000000151 -0.000014009 -0.000002465 0.000009809 -0.000012377 -0.000004562 0.000002246 0.000009852 0.000005861 -0.000008132 -0.000010204 -0.000003230 0.000011495 -0.000004990 0.000001759 -0.000000474 0.000006444 0.000015724 0.000003994 0.000007105 0.000005648 -0.000008100 0.000006910 -0.000001410 0.000011907 0.000015492 -0.000049738 -0.000025258 -0.000003884 -0.000005993 0.000001982 0.000011057 -0.000009008 -0.000002461 0.000000243 -0.000008914 0.000006782 0.000009423 -0.000018644 -0.000001838 0.000002975 -0.000003730 -0.000003000 -0.000006227 0.000008945 -0.000006045 0.000001478 -0.000004799 -0.000007686 -0.000015428 -0.000009179 -0.000002779 -0.000000206 -0.000008639 -0.000003847 0.000000181 -0.000004856 0.000008439 -0.000008327 -0.000004068 0.000025447 -0.000031279 0.000012799 -0.000002986 0.000001105 0.000003442 0.000000489 -0.000005890 -0.000000683 0.000001864 0.000008983 -0.000001767 0.000001679 0.000000001 0.000015303 -0.000001330 -0.000000213 0.000005912 -0.000003041 -0.000001783 -0.000000102 0.000001273 -0.000001131 0.000001568 0.000000668 0.000002846 0.000002615 0.000002342 0.000002278 0.000004084 -0.000001049 0.000003100 0.000000295 302.2221999999998 AuxInfo=1/0/N:11,12,7,8,23,24,19,21,20,22,15,17,16,18,13,14,6,9,10,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(20,21)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.1,24.1/rA:47O1O1NNNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s4s6;s2s5s6;s7;s8;s4;s5;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000294528 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:11,12,7,8,23,24,19,21,20,22,15,17,16,18,13,14,6,9,10,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(20,21)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.1,24.1/rA:47O1O1NNNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s4s6;s2s5s6;s7;s8;s4;s5;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12397.inp" -scrdir="/scratch/" chk=000294528-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 000294528 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 16 16 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000058 0.109519 0.025209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.112794e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1984.4662186154 286 668 286 87 87 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:11,12,7,8,23,24,19,21,20,22,15,17,16,18,13,14,6,9,10,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(20,21)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.1,24.1/rA:47O1O1NNNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s4s6;s2s5s6;s7;s8;s4;s5;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.316482 0.000000 2.907110 3.704714 0.000000 2.352847 2.673990 3.769146 0.000000 4.726371 2.356791 2.603023 4.191417 0.000000 2.466853 2.505533 1.481607 2.494536 2.434880 0.000000 2.970986 4.425290 1.497075 4.126759 3.315675 2.518993 0.000000 3.507324 4.859835 1.493110 4.782989 3.720038 2.523426 2.540545 0.000000 1.270247 3.055993 2.585071 1.378266 3.761938 1.577413 2.979418 3.507196 0.000000 3.792901 1.281863 2.501351 2.893310 1.365567 1.572543 3.322366 3.695829 2.656794 0.000000 4.436439 5.584164 2.526141 5.640995 3.934032 3.840514 1.539294 3.091675 4.510616 4.401539 0.000000 3.179677 5.806150 2.593241 5.013560 5.081267 3.319555 3.195118 1.545707 3.680438 4.781597 3.852312 0.000000 2.996020 3.862349 5.066006 1.423172 5.563811 3.878568 5.225818 6.010429 2.521660 4.274913 6.743929 5.992387 0.000000 6.091801 3.027964 3.962215 5.307777 1.419659 3.830672 4.507636 4.996148 5.080208 2.524455 4.839917 6.427879 6.606389 0.000000 4.393357 4.116864 6.177682 2.422980 6.174788 4.875300 6.390816 7.194418 3.747727 4.885940 7.876962 7.305661 1.422624 7.003001 0.000000 7.009659 4.421951 4.522727 6.550155 2.426035 4.799390 4.923598 5.357249 6.140267 3.745581 4.804678 6.866335 7.871995 1.421262 8.353228 0.000000 2.928946 5.143596 5.571559 2.507608 6.571080 4.622374 5.530986 6.349238 3.067534 5.345114 7.016687 5.998295 1.421582 7.717033 2.458446 8.895492 0.000000 6.787485 2.962955 5.080915 5.523053 2.494424 4.605385 5.623065 6.179375 5.643475 3.071708 6.116371 7.539143 6.679674 1.420871 6.782679 2.459730 7.933613 0.000000 5.395617 5.507305 7.470090 3.725610 7.566528 6.214188 7.578902 8.444888 4.964781 6.288618 9.060763 8.407178 2.455850 8.369265 1.408765 9.715417 2.836249 8.088946 0.000000 8.360930 5.427401 5.930392 7.733189 3.725583 6.146411 6.268917 6.743890 7.446942 4.964147 6.047679 8.262490 9.004455 2.453257 9.343989 1.409101 10.093113 2.837056 10.674255 0.000000 4.293739 6.304214 6.979893 3.775838 7.890215 6.017462 6.873865 7.742251 4.473961 6.647589 8.329095 7.307453 2.445761 8.970610 2.816481 10.182193 1.412141 9.068292 2.440185 11.331447 0.000000 8.175729 4.326989 6.361038 6.889510 3.764869 5.994843 6.826027 7.407514 7.044207 4.477302 7.124970 8.824572 7.989523 2.443568 7.980258 2.818287 9.261929 1.411548 9.228645 2.442057 10.348881 0.000000 5.364730 6.470679 7.825908 4.262224 8.336746 6.706885 7.797397 8.693907 5.267357 7.061366 9.270562 8.417130 2.841043 9.271661 2.449534 10.562772 2.461903 9.151041 1.415221 11.607665 1.413636 10.348497 0.000000 8.883719 5.396847 6.730457 7.887541 4.254637 6.659768 7.113661 7.662101 7.845760 5.267251 7.108864 9.154428 9.063943 2.836282 9.186560 2.448886 10.264764 2.460446 10.462712 1.415038 11.414504 1.413955 11.517883 0.000000 2.913131 2.856211 2.099044 2.911327 2.979113 1.110975 3.411777 2.507038 2.136642 2.137803 4.622261 3.201880 4.224457 4.297254 5.161791 5.256972 4.962238 5.006010 6.481492 6.575768 6.323138 6.376249 6.987676 7.062515 0.000000 2.412105 5.021020 2.158385 4.092875 4.288417 2.948681 1.106917 2.855312 2.879434 4.040955 2.188842 2.933309 4.979318 5.538649 6.266008 6.023404 5.002786 6.578753 7.333648 7.368359 6.295474 7.824131 7.355556 8.179766 3.749986 0.000000 3.143525 3.897884 2.105016 3.733082 3.022732 2.589666 1.107593 3.450556 2.882036 2.964244 2.168647 4.169423 4.786391 4.087336 5.814462 4.647130 5.232957 5.037859 6.998655 5.917177 6.525891 6.224019 7.315632 6.610559 3.659322 1.774547 0.000000 4.048862 4.696961 2.101648 4.939386 3.676326 2.643992 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1.102210 5.191409 6.631389 6.502391 7.274032 5.141844 7.592028 7.543965 8.676122 6.415756 8.941609 7.515688 9.432543 2.846200 3.165442 4.352372 2.572659 3.105222 5.316966 4.302803 5.199015 1.799724 1.774147 0.000000 3.224828 1.754570 3.910169 1.043959 3.669471 2.516909 4.428436 5.007981 2.040211 2.337927 5.859132 5.508130 2.119347 4.622631 2.570064 5.953240 3.421366 4.656732 3.976439 7.049357 4.565093 6.000549 4.799515 7.077319 2.882544 4.638033 3.930645 5.012765 5.923407 6.384216 6.546800 6.024289 6.452272 5.901654 4.923591 0.000000 4.492238 3.184214 1.898922 4.503570 1.048014 2.332401 2.636634 2.895901 3.756092 1.970033 3.064080 4.329868 5.894187 2.158478 6.699295 2.641225 6.726241 3.441340 8.076814 4.046660 8.098541 4.601058 8.705156 4.854055 2.891093 3.666477 2.650696 3.003562 3.053863 3.948681 3.669350 2.575181 5.073838 4.712493 4.660439 4.198218 0.000000 4.889223 3.513149 6.189053 2.623278 5.743391 4.815011 6.526584 7.267686 3.998534 4.496940 7.964419 7.590169 2.183377 6.407436 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6.283536 5.187176 2.790810 6.469306 7.516972 5.895066 2.175378 5.857381 3.444870 7.217306 1.091840 7.138644 3.928822 8.282087 2.188668 8.262952 3.455312 4.713514 6.568329 5.081947 6.051031 6.728054 7.034482 7.304365 5.945466 8.316913 8.003302 7.410838 3.886702 3.779718 5.022436 4.347959 7.525982 0.000000 6.428329 6.004611 8.342743 4.591548 8.178958 7.037120 8.488384 9.355582 5.899235 6.929053 9.950882 9.399004 3.445215 8.847894 2.169250 10.220323 3.931946 8.401027 1.095718 11.079421 3.436806 9.439045 2.182321 10.733225 7.277808 8.315553 7.846346 9.424298 10.335781 10.169734 10.673874 10.291572 10.312361 9.601571 8.541076 4.653431 8.784429 2.499039 10.708893 5.023121 7.397409 0.000000 9.129483 6.459657 6.559827 8.682093 4.595279 6.959489 6.819943 7.248072 8.296114 5.898400 6.363623 8.769502 9.971019 3.443412 10.369886 2.170298 11.006827 3.932603 11.702338 1.095558 12.266850 3.437957 12.597199 2.181834 7.383552 7.923495 6.556631 7.170292 6.881528 6.812442 6.941965 5.283971 9.283211 9.071622 9.290234 8.048778 4.732332 9.749182 2.500457 10.913406 5.024344 12.131986 0.000000 4.727217 7.271202 7.553342 4.667390 8.710844 6.729906 7.346379 8.206311 5.156631 7.506123 8.742846 7.591240 3.434814 9.845627 3.912536 11.004113 2.166593 10.028836 3.435115 12.190664 1.096063 11.324217 2.177550 12.344361 7.029382 6.633643 7.087839 8.617741 9.139841 8.811517 9.167805 9.501847 8.423103 7.436865 6.704800 5.535774 8.824372 5.009502 11.070077 2.509623 9.283819 4.345924 13.091836 0.000000 8.830051 4.760265 7.245932 7.313192 4.655018 6.723967 7.716711 8.325087 7.648640 5.162252 8.111582 9.699019 8.294162 3.433328 8.096329 3.914083 9.622845 2.166846 9.263317 3.436261 10.613707 1.095800 10.467511 2.177713 7.069186 8.669927 7.047442 8.062249 8.547746 8.575895 8.960766 7.350409 10.430493 10.160807 9.731963 6.362023 5.564249 7.174389 5.011312 9.963775 2.512482 9.346089 4.346014 11.628944 0.000000 6.380853 7.522126 8.903146 5.357369 9.416946 7.799590 8.832410 9.751698 6.347958 8.146025 10.287896 9.413330 3.936346 10.324836 3.442568 11.619721 3.453032 10.156525 2.183540 12.639314 2.183494 11.318341 1.095306 12.508722 8.067290 8.348684 8.344095 9.998526 10.734374 10.384470 10.879098 10.868210 10.286585 9.419968 8.495074 5.873803 9.793534 4.349426 11.914133 4.360586 9.248358 2.519071 13.633262 2.514206 11.385529 0.000000 9.968255 6.412941 7.812783 8.924621 5.349694 7.753430 8.161544 8.720915 8.925115 6.347942 8.082347 10.223742 10.065329 3.931435 10.115411 3.441622 11.284576 3.451188 11.356218 2.182587 12.401938 2.182818 12.448560 1.095155 8.143199 9.230965 7.643996 8.521229 8.621568 8.497953 8.828324 7.106207 10.842895 10.612610 10.519441 8.091237 5.930557 9.301528 4.348705 11.434114 4.360716 11.563916 2.517414 13.344447 2.513165 13.416100 0.000000 C19H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:11,12,7,8,23,24,19,21,20,22,15,17,16,18,13,14,6,9,10,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(20,21)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.1,24.1/rA:47O1O1NNNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s4s6;s2s5s6;s7;s8;s4;s5;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3182891 0.1314059 0.0992425 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= 18145 NPrTT= 92379 LenC2= 15213 LenP2D= 46678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.66D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 270 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1050.68694619573 -1050.51507675422 0.171869441507 -1050.98399972930 -0.468922975072 -1051.01914374871 -0.035144019416 -1051.16518598338 -0.146042234667 -1051.17805084980 -0.012864866426 -1051.17976413243 -0.001713282629 -1051.18016412364 -0.000399991205 -1051.18020217011 -0.000038046472 -1051.18023403283 -0.000031862716 -1051.18023356003 0.000000472794 -1051.18023461446 -0.000001054432 -1051.18023474298 -0.000000128512 -1051.18023480576 -0.000000062784 -1051.18023481178 -0.000000006024 -1051.18023481189 -0.000000000109 -1051.18023481194 -0.000000000048 -1051.18023481197 -0.000000000032 -1051.18023481 18 1.045844200107e+03 -6.416387814760e+03 2.334897161226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036056. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 6.19D+02 1.39D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.97D+02 2.42D+00. 141 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 5.23D-01 6.22D-02. 141 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.38D-04 9.35D-04. 93 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 3.44D-08 2.17D-05. 6 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.50D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.25D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 665 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.245 6.026 267.742 3.147 6.233 132.373 556.607 20.838 523.854 6.917 31.491 217.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5531S 2018-04-17T14:05:03.000+02:00 -18.75934 -18.73979 -14.04488 -14.02920 -14.01716 -10.02017 -10.00834 -9.96615 -9.96111 -9.94820 -9.93292 -9.92721 -9.91667 -9.91525 -9.91191 -9.90993 -9.90651 -9.90368 -9.90319 -9.90083 -9.89866 -9.89577 -9.89429 -9.88030 -0.96993 -0.95127 -0.88041 -0.85582 -0.84901 -0.77798 -0.76546 -0.71398 -0.69458 -0.68530 -0.68211 -0.67178 -0.66855 -0.63290 -0.59002 -0.58199 -0.57098 -0.56310 -0.55046 -0.52440 -0.51419 -0.50688 -0.49552 -0.48017 -0.46172 -0.45435 -0.45241 -0.43810 -0.43069 -0.41562 -0.40421 -0.39577 -0.39459 -0.39082 -0.38272 -0.38239 -0.37800 -0.37634 -0.37049 -0.36840 -0.36266 -0.35862 -0.34847 -0.34012 -0.33436 -0.32709 -0.32560 -0.32492 -0.31478 -0.31191 -0.30970 -0.30592 -0.29859 -0.29733 -0.27899 -0.26367 -0.23500 -0.23318 -0.22132 -0.21280 -0.20573 -0.19306 -0.18488 -0.06550 -0.05222 -0.04439 -0.03247 -0.00990 0.00085 0.05161 0.06987 0.08283 0.08618 0.09382 0.09718 0.09856 0.10700 0.10979 0.11172 0.11586 0.12499 0.12563 0.12853 0.13154 0.13621 0.13917 0.14236 0.14722 0.15100 0.15942 0.16057 0.16750 0.16804 0.17228 0.17722 0.18225 0.18757 0.19356 0.19678 0.20168 0.20909 0.21079 0.21889 0.22225 0.22478 0.22871 0.23494 0.25384 0.25880 0.26436 0.26689 0.26977 0.27599 0.27992 0.28348 0.28689 0.29311 0.29482 0.29619 0.30120 0.30757 0.31451 0.31819 0.32290 0.32969 0.33207 0.33430 0.33942 0.34447 0.35449 0.35737 0.35882 0.36474 0.36725 0.37311 0.37825 0.38110 0.38266 0.38401 0.38758 0.39455 0.39806 0.40207 0.40566 0.40954 0.41482 0.41736 0.42419 0.42809 0.43409 0.43892 0.44139 0.45631 0.46424 0.46946 0.47361 0.48010 0.48859 0.49588 0.50471 0.50938 0.52057 0.52476 0.56359 0.56428 0.57513 0.59235 0.60474 0.61291 0.61473 0.62192 0.62521 0.63487 0.64434 0.65359 0.66313 0.67067 0.68689 0.70049 0.71518 0.71918 0.75743 0.77886 0.79292 0.81004 0.81511 0.84678 0.86500 0.88223 0.88805 0.89989 0.90839 0.91352 0.91874 0.92100 0.92964 0.93221 0.95879 0.96230 0.96827 0.97871 0.99061 0.99723 1.00971 1.02603 1.03793 1.04549 1.05064 1.05709 1.07357 1.08258 1.09580 1.10695 1.11888 1.13265 1.13570 1.13925 1.15717 1.18434 1.19575 1.20168 1.20803 1.22739 1.25712 1.27379 1.29322 1.29578 1.33715 1.37581 1.39874 1.43745 1.45151 1.46822 1.49230 1.51067 1.55401 1.71554 1.79134 22.28662 22.30557 22.41723 22.50245 22.50745 22.54035 22.55154 22.55598 22.56344 22.57796 22.62122 22.62660 22.63856 22.64381 22.66168 22.67358 22.68368 22.76511 22.77601 31.51136 31.53009 31.53777 41.54617 41.59091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N N 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 H H H H H -0.273713 -0.322453 -0.194972 -0.450622 -0.427547 -0.349107 -0.318262 -0.364033 0.182670 0.183960 -0.704453 -0.655531 0.454993 0.469926 -0.446515 -0.444760 -0.351753 -0.349257 -0.197059 -0.196462 -0.215524 -0.212550 -0.255606 -0.252271 0.275109 0.260398 0.216587 0.209442 0.218043 0.227661 0.222091 0.205448 0.203103 0.221376 0.252179 0.377889 0.368300 0.238291 0.226158 0.302791 0.304736 0.225110 0.227508 0.223752 0.227955 0.226736 0.230238 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 N N N C C C C C C C C C C C C C C C C C C C -0.273713 -0.322453 -0.194972 -0.072733 -0.059247 -0.073998 0.158722 0.063453 0.182670 0.183960 -0.049253 0.021127 0.454993 0.469926 -0.208223 -0.218602 -0.048962 -0.044521 0.028051 0.031046 0.008228 0.015406 -0.028870 -0.022033 0.00000 1.23297997e+00 5.10788168e-01 1.28262389e-02 3.41244548e+02 6.02607349e+00 2.67741828e+02 3.14689773e+00 6.23285556e+00 1.32373361e+02 -6.5217 -0.0007 -0.0005 0.0004 2.5264 6.6295 24.2542 30.2096 36.4075 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1798 30.1880 36.3281 46.3942 49.0157 57.1237 74.0688 84.9384 94.7996 110.9830 127.7365 162.4383 171.5334 192.9527 211.2781 228.5749 252.8033 261.5334 277.9133 291.5775 312.6151 330.6351 348.3123 369.3852 386.0112 408.3541 408.7110 466.8051 506.8769 509.2531 528.7916 540.9318 569.7568 589.1173 611.4066 613.5220 614.0511 697.4718 698.1451 733.8622 751.2880 769.1946 770.1823 778.0632 792.2054 805.0662 832.5700 841.8115 843.6502 845.7618 889.4056 915.7167 920.7887 928.1426 943.0379 960.7199 969.4643 976.9915 979.6272 985.0563 986.1023 997.9943 1001.2659 1002.2079 1025.9361 1026.6797 1065.9325 1067.7425 1083.9413 1087.2809 1088.6896 1115.7560 1157.2954 1158.1655 1171.3209 1172.9223 1182.9326 1186.4553 1187.9209 1204.5660 1210.7810 1247.4099 1268.0947 1278.5474 1303.6639 1321.6078 1324.1489 1339.1057 1348.3981 1368.2074 1384.7881 1385.8292 1391.8682 1393.8385 1437.1366 1439.1237 1455.6623 1465.4505 1471.4621 1479.1541 1480.5684 1485.4913 1491.2945 1497.5472 1512.8742 1547.0710 1574.0207 1593.4324 1598.5984 1615.5681 1615.9920 1659.6404 2971.8417 2978.8637 2982.1393 2983.8790 2989.7951 3030.9421 3035.5519 3076.0165 3079.5940 3083.9759 3107.1267 3118.0657 3120.9522 3130.4970 3132.6675 3139.8574 3143.7047 3145.4401 3160.2438 3163.9169 3165.3494 3189.9044 3194.7500 5.3797 4.1059 3.2233 3.4507 4.7766 3.1469 3.0191 4.9457 4.8577 3.7524 3.4211 3.2941 4.9086 2.8033 1.4786 2.2570 2.9552 4.4386 1.9214 3.4539 6.7493 2.3561 6.9236 5.4558 6.6026 2.9139 2.9298 5.0041 3.4961 3.1707 3.5694 3.5402 5.6903 4.6153 5.3827 6.4454 6.3164 1.9089 1.9271 6.0096 3.1996 1.7081 1.7255 1.2320 2.7213 1.6181 3.9952 3.4416 1.2852 1.3824 3.3754 1.3411 1.4189 2.1484 1.2959 4.9360 1.2433 1.3431 1.2688 6.1604 6.1937 1.3063 1.3339 2.2887 2.1621 2.1180 2.5847 2.3647 2.0048 1.5595 1.5669 1.7010 2.3307 2.7926 1.0752 1.0529 2.6586 1.1495 1.1631 1.7768 1.6708 2.0418 1.1906 2.3236 1.4386 1.3891 1.3485 1.3020 1.2353 1.3900 7.4650 7.4763 1.2329 1.2187 2.3581 2.3810 1.0496 1.0607 1.0533 1.4096 1.3360 2.4173 1.0895 1.1439 2.2451 2.7359 7.0878 6.2554 7.3457 6.0133 6.0111 2.3328 1.0807 1.0423 1.0538 1.0520 1.0456 1.1024 1.1018 1.0995 1.0985 1.0992 1.0999 1.0878 1.0865 1.0880 1.0871 1.0772 1.0941 1.0938 1.0864 1.0985 1.0983 1.0955 1.0949 0.0019 0.0022 0.0025 0.0044 0.0068 0.0061 0.0098 0.0210 0.0257 0.0272 0.0329 0.0512 0.0851 0.0615 0.0389 0.0695 0.1113 0.1789 0.0874 0.1730 0.3886 0.1518 0.4949 0.4386 0.5797 0.2863 0.2884 0.6425 0.5292 0.4845 0.5881 0.6103 1.0883 0.9437 1.1855 1.4294 1.4032 0.5471 0.5534 1.9069 1.0640 0.5954 0.6031 0.4394 1.0062 0.6179 1.6317 1.4369 0.5389 0.5826 1.5732 0.6626 0.7088 1.0904 0.6790 2.6842 0.6885 0.7553 0.7174 3.5220 3.5485 0.7666 0.7879 1.3544 1.3408 1.3154 1.7303 1.5884 1.3878 1.0862 1.0942 1.2477 1.8392 2.2070 0.8691 0.8534 2.1919 0.9534 0.9671 1.5190 1.4431 1.8719 1.1280 2.2379 1.4405 1.4295 1.3931 1.3756 1.3233 1.5331 8.4342 8.4597 1.4072 1.3950 2.8695 2.9054 1.3104 1.3421 1.3436 1.8170 1.7256 3.1428 1.4275 1.5114 3.0275 3.8581 10.3462 9.3577 11.0602 9.2472 9.2487 3.7857 5.6235 5.4492 5.5217 5.5188 5.5067 5.9671 5.9815 6.1297 6.1382 6.1594 6.2564 6.2312 6.2354 6.2818 6.2856 6.2568 6.3710 6.3758 6.3928 6.4788 6.4835 6.5679 6.5844 0.9921 0.5114 0.2393 0.4089 0.4209 0.1720 0.7269 0.8996 0.6915 1.3578 1.4643 1.2932 6.5982 2.6740 5.4595 17.0609 2.2123 0.6881 2.5154 1.0869 10.2160 1.1818 2.8620 7.1867 19.7305 0.0616 0.0054 3.9354 20.1492 5.1816 18.9867 29.0405 35.5664 40.3521 1.6230 0.1575 1.1585 25.0430 53.9711 14.7727 5.3527 55.8551 73.6114 5.2322 4.6100 3.5072 9.3235 9.2223 1.3105 2.1181 2.5365 3.8987 3.0468 2.9173 106.4231 11.4564 44.1609 4.4030 14.7837 0.3502 0.6324 2.9588 4.0644 8.7586 4.2220 9.5886 8.5038 60.7734 13.3128 29.0171 1.1138 10.2513 30.3060 12.3089 1.2623 0.5272 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