Gaussian 09 GINC-KIMIK2119 CBGUSER 000006016 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.27099999999984 1 1 AuxInfo=1/0/N:9,6,7,8,18,19,20,21,14,15,16,17,5,4,10,11,12,13,3,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.4/rA:44SN4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s4;s3;s3;s1s10;s1s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6298.inp" -scrdir="/scratch/" chk=000006016.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006016 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 32 14 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 1 1 31.9720718 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 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 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 12 13 4 6 7 8 5 10 11 5 9 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 14 13 15 16 17 18 37 19 38 20 39 21 40 20 41 21 42 43 44 1.7816 1.7816 1.4897 1.5329 1.5331 1.5329 1.4687 1.418 1.4178 1.5279 1.5227 1.0951 1.0934 1.0813 1.0936 1.095 1.0926 1.0924 1.0949 1.0937 1.0908 1.0906 1.0966 1.0914 1.0976 1.0938 1.4089 1.4122 1.4091 1.4121 1.4063 1.4062 1.3974 1.0848 1.3975 1.0858 1.3908 1.0881 1.391 1.0882 1.3866 1.0862 1.3866 1.0862 1.0857 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 6 6 7 5 5 10 2 2 2 5 5 9 3 3 3 4 4 23 2 2 2 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 4 4 4 34 34 35 3 3 12 3 3 13 1 1 10 1 1 11 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 6 7 8 7 8 8 10 11 11 5 9 22 9 22 22 4 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 12 14 14 13 15 15 10 16 16 11 17 17 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 101.8215 110.6142 110.5891 110.6153 108.3106 108.3161 108.3116 117.4138 117.4131 125.0948 109.1886 108.5696 106.1324 113.911 111.0936 107.6273 111.9712 107.7449 111.6786 114.2911 106.6865 104.2595 108.6342 108.2246 110.1123 109.8272 112.0008 107.9721 110.0699 108.2907 108.7234 108.0535 111.8043 109.8366 110.935 111.2468 106.7623 112.4662 107.7482 107.3865 114.7876 108.9145 113.5178 104.4467 109.2562 105.0723 121.0198 121.9751 116.9838 121.0186 121.9838 116.9765 122.4234 116.7666 120.7893 122.4183 116.7687 120.7919 121.9835 123.4122 114.4647 121.9893 121.9747 116.0233 120.7378 120.8313 118.4308 120.7419 120.8356 118.4225 119.9874 119.9655 120.0395 119.9875 119.9244 120.0874 119.5063 120.2093 120.283 119.5016 120.2142 120.2838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 10 10 10 11 11 11 5 5 11 11 5 5 10 10 2 2 2 9 9 9 22 22 22 2 2 2 5 5 5 22 22 22 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 1 1 10 10 1 1 11 11 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 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 20 20 20 20 21 21 21 21 10 16 11 17 5 9 22 5 9 22 5 9 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 23 24 4 23 24 12 14 12 14 13 15 13 15 3 23 24 3 23 24 3 23 24 34 35 36 34 35 36 34 35 36 1 16 1 16 18 37 18 37 1 17 1 17 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 44 18.5512 -163.0935 -18.5674 163.0891 55.2752 -179.9994 -64.5494 175.2665 -60.008 55.4419 -64.7401 59.9853 175.4353 49.1161 168.3174 -73.8743 -72.2321 46.9691 164.7775 170.5002 -70.2986 47.5098 74.1452 -167.9334 -48.6324 -164.4912 -46.5697 72.7313 -47.2206 70.7009 -169.9981 -59.9695 66.0268 -177.1047 178.6471 -55.3566 61.512 61.3801 -172.6236 -55.7551 -117.9573 115.5406 1.6176 65.0933 -61.4088 -175.3318 162.3033 -19.4274 -21.0068 157.2625 -162.3222 19.3986 20.9879 -157.2913 -179.7416 -56.8769 57.7941 58.7151 -178.4202 -63.7492 -63.0251 59.8396 174.5106 54.8727 171.5345 -71.7924 176.7586 -66.5796 50.0935 -59.6028 57.059 173.7321 -2.0605 179.6489 179.587 1.2964 -179.4037 -3.9388 -1.068 174.3968 2.094 -179.6277 -179.5437 -1.2655 179.3845 0.7341 1.0393 -177.6111 -179.1458 0.9375 -0.7619 179.3215 179.1174 -0.9093 0.7453 -179.2815 0.2772 179.2721 -175.5645 3.4304 -0.2656 -179.9577 178.4604 -1.2317 -0.0744 -179.6529 179.8442 0.2657 0.0728 179.8248 -179.9011 -0.1491 0.3143 179.8925 -178.6798 0.8983 -0.3102 179.938 179.3814 -0.3704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 264 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 14017 LenP2D= 44390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.35D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00189 0.00216 0.00268 0.00357 0.00414 0.00699 0.01158 0.01292 0.01698 0.01744 0.01760 0.01887 0.01888 0.02008 0.02044 0.02059 0.02074 0.02090 0.02110 0.02184 0.02193 0.02202 0.02211 0.02231 0.02239 0.02395 0.03910 0.04683 0.04788 0.04906 0.05159 0.05334 0.05513 0.05603 0.05752 0.05799 0.05825 0.05837 0.05917 0.06023 0.06086 0.06466 0.08791 0.12134 0.14595 0.15141 0.15252 0.15544 0.15795 0.15939 0.15968 0.15986 0.15990 0.15993 0.15994 0.15997 0.15998 0.16000 0.16002 0.16012 0.16038 0.16059 0.16121 0.16192 0.16508 0.16698 0.19935 0.21503 0.21981 0.22080 0.22415 0.22524 0.23071 0.23505 0.23892 0.24456 0.24598 0.25254 0.25518 0.26789 0.28370 0.29153 0.29301 0.29467 0.30708 0.31157 0.33517 0.33950 0.34073 0.34196 0.34261 0.34331 0.34389 0.34394 0.34463 0.34629 0.34679 0.34813 0.34868 0.35006 0.35025 0.35185 0.35245 0.35257 0.35305 0.35316 0.35333 0.35404 0.35477 0.36020 0.36707 0.38883 0.40875 0.41164 0.41233 0.42019 0.42800 0.43763 0.44174 0.45480 0.45657 0.46121 0.47267 0.47355 0.48012 RFO step: Lambda=-9.74807108D-09. 1 2 0.00072809 0.00000029 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.47887 3.47466 2.99763 2.89080 2.89053 2.88308 2.76800 2.71901 2.71470 2.95909 2.90237 2.09143 2.09416 2.08321 2.07935 2.08075 2.07491 2.07448 2.08120 2.07978 2.07728 2.07739 2.08128 2.08138 2.08661 2.08805 2.68229 2.67936 2.68547 2.68175 2.66273 2.66340 2.66892 2.07104 2.67048 2.07120 2.67161 2.06861 2.67261 2.06865 2.67070 2.06872 2.67013 2.06926 2.06756 2.06763 1.70228 1.91438 1.91555 1.94867 1.87613 1.90790 1.89971 2.10155 2.08632 2.09118 1.95979 1.96586 1.80029 1.93501 1.88134 1.91478 1.88236 1.95657 1.88584 1.95425 1.90941 1.87406 1.90199 1.89910 1.91947 1.91961 1.91539 1.90820 1.91449 1.89519 1.90353 1.91397 1.91890 1.91756 1.90937 1.91405 1.89836 1.92008 1.91235 1.90947 1.97865 1.86355 1.97385 1.85992 1.90909 1.87152 2.08133 2.12753 2.07401 2.08282 2.12878 2.07151 2.07274 2.09855 2.11112 2.07144 2.10038 2.11024 2.09936 2.09676 2.08665 2.10222 2.09713 2.08299 2.09034 2.09002 2.10277 2.09293 2.08810 2.10210 2.10014 2.08696 2.09571 2.09935 2.08837 2.09501 2.09020 2.09162 2.10126 2.08934 2.09194 2.10181 0.64875 -2.53501 -0.65358 2.53834 1.17481 -2.90897 -0.84590 -3.05088 -0.85148 1.21159 -0.94280 1.25660 -2.96351 0.99575 3.08893 -1.10454 -1.08613 1.00705 3.09676 3.13771 -1.05230 1.03741 1.19578 -2.99602 -0.90673 -3.00628 -0.91489 1.17440 -0.94163 1.14976 -3.04414 -0.98084 1.12648 -3.06914 -3.10221 -0.99488 1.09269 1.13645 -3.03941 -0.95184 -2.06960 2.05440 -0.00724 1.16973 -0.98946 -3.05110 2.50402 -0.66513 -0.73558 2.37846 -2.50852 0.64670 0.73022 -2.39774 -2.82500 -0.66441 1.41102 1.24214 -2.88045 -0.80502 -0.85386 1.30673 -2.90102 1.16087 -3.07957 -1.02530 -2.90963 -0.86688 1.18739 -0.83367 1.20907 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-0.00067 -0.00061 -0.00058 -0.00067 -0.00061 -0.00098 -0.00101 -0.00115 0.00012 0.00009 -0.00005 0.00068 0.00068 -0.00041 -0.00041 -0.00064 -0.00065 0.00044 0.00044 0.00033 0.00046 0.00043 0.00041 0.00055 0.00051 0.00038 0.00051 0.00047 -0.00010 -0.00002 -0.00004 -0.00019 -0.00011 -0.00013 -0.00016 -0.00008 -0.00010 0.00010 0.00001 0.00010 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00016 -0.00005 -0.00016 -0.00005 0.00003 0.00010 0.00003 0.00009 -0.00010 -0.00006 -0.00001 0.00003 0.00013 0.00008 0.00003 -0.00003 -0.00003 0.00001 -0.00001 0.00004 0.00002 -0.00006 -0.00004 -0.00012 0.00000 -0.00004 -0.00004 -0.00008 0.00002 0.00004 0.00008 0.00010 0.00002 0.00006 -0.00002 0.00002 -0.00005 -0.00006 0.00004 0.00002 3.47890 3.47470 2.99755 2.89084 2.89055 2.88308 2.76792 2.71906 2.71470 2.95914 2.90237 2.09142 2.09416 2.08321 2.07937 2.08073 2.07491 2.07448 2.08120 2.07979 2.07728 2.07739 2.08127 2.08138 2.08660 2.08806 2.68228 2.67937 2.68545 2.68176 2.66275 2.66341 2.66892 2.07104 2.67048 2.07120 2.67161 2.06861 2.67260 2.06865 2.67068 2.06872 2.67012 2.06927 2.06755 2.06763 1.70224 1.91434 1.91559 1.94865 1.87612 1.90789 1.89975 2.10156 2.08635 2.09105 1.95977 1.96587 1.80031 1.93490 1.88139 1.91483 1.88226 1.95673 1.88586 1.95425 1.90931 1.87409 1.90199 1.89914 1.91950 1.91960 1.91529 1.90826 1.91454 1.89519 1.90354 1.91395 1.91887 1.91755 1.90939 1.91400 1.89838 1.92002 1.91236 1.90953 1.97867 1.86356 1.97379 1.85997 1.90907 1.87153 2.08127 2.12757 2.07402 2.08275 2.12885 2.07151 2.07268 2.09860 2.11112 2.07140 2.10042 2.11025 2.09935 2.09679 2.08664 2.10221 2.09715 2.08298 2.09033 2.09002 2.10279 2.09293 2.08809 2.10212 2.10015 2.08694 2.09572 2.09935 2.08834 2.09503 2.09021 2.09160 2.10126 2.08934 2.09194 2.10181 0.64888 -2.53479 -0.65368 2.53813 1.17464 -2.90929 -0.84614 -3.05107 -0.85181 1.21134 -0.94292 1.25633 -2.96370 0.99513 3.08831 -1.10506 -1.08677 1.00641 3.09623 3.13704 -1.05297 1.03685 1.19557 -2.99623 -0.90694 -3.00652 -0.91513 1.17416 -0.94187 1.14951 -3.04438 -0.98149 1.12575 -3.06982 -3.10278 -0.99555 1.09207 1.13587 -3.04008 -0.95246 -2.07058 2.05338 -0.00839 1.16985 -0.98937 -3.05114 2.50471 -0.66444 -0.73599 2.37805 -2.50916 0.64605 0.73067 -2.39730 -2.82467 -0.66395 1.41145 1.24256 -2.87990 -0.80451 -0.85348 1.30725 -2.90055 1.16077 -3.07959 -1.02534 -2.90982 -0.86699 1.18726 -0.83384 1.20899 -3.01995 -0.06418 3.11981 3.10412 0.00492 3.12793 -0.04472 -0.04111 3.06943 0.07414 -3.11797 -3.08063 0.01045 -3.13287 0.05322 0.02226 -3.07484 -3.06583 0.06452 0.03274 -3.12009 3.05385 -0.07710 -0.03640 3.11584 0.03982 -3.13118 -3.07089 0.04130 -0.02910 -3.13812 3.06836 -0.04066 -0.03425 3.12298 3.11867 -0.00729 0.02948 -3.12701 -3.12285 0.00385 -0.00175 3.12411 -3.11379 0.01208 0.00300 -3.12361 3.11189 -0.01472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002523 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.392441e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 12 13 4 6 7 8 5 10 11 5 9 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 14 13 15 16 17 18 37 19 38 20 39 21 40 20 41 21 42 43 44 1.8409 1.8387 1.5863 1.5297 1.5296 1.5257 1.4648 1.4388 1.4366 1.5659 1.5359 1.1067 1.1082 1.1024 1.1003 1.1011 1.098 1.0978 1.1013 1.1006 1.0993 1.0993 1.1014 1.1014 1.1042 1.1049 1.4194 1.4179 1.4211 1.4191 1.4091 1.4094 1.4123 1.0959 1.4132 1.096 1.4138 1.0947 1.4143 1.0947 1.4133 1.0947 1.413 1.095 1.0941 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 4 6 6 7 5 5 10 2 2 2 5 5 9 3 3 3 4 4 23 2 2 2 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 4 4 4 34 34 35 3 3 12 3 3 13 1 1 10 1 1 11 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 6 7 8 7 8 8 10 11 11 5 9 22 9 22 22 4 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 12 14 14 13 15 15 10 16 16 11 17 17 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 97.5335 109.6857 109.7532 111.6504 107.4945 109.3148 108.8453 120.4101 119.5373 119.8159 112.2874 112.6357 103.1487 110.8678 107.793 109.7087 107.8513 112.1032 108.0509 111.9705 109.4013 107.3757 108.9759 108.8104 109.9775 109.9857 109.7437 109.332 109.692 108.5865 109.0644 109.6624 109.9446 109.8679 109.3987 109.6672 108.7681 110.0126 109.5695 109.4043 113.3683 106.7737 113.0935 106.5655 109.3826 107.2304 119.2513 121.8982 118.8321 119.3367 121.9702 118.6886 118.759 120.2379 120.9581 118.6848 120.3431 120.9081 120.2845 120.1355 119.5564 120.4485 120.1565 119.3466 119.7678 119.7493 120.4797 119.9162 119.6393 120.4416 120.3293 119.5741 120.0751 120.2836 119.6545 120.0354 119.7597 119.8408 120.3934 119.7103 119.8596 120.4246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 10 10 10 11 11 11 5 5 11 11 5 5 10 10 2 2 2 9 9 9 22 22 22 2 2 2 5 5 5 22 22 22 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 1 1 10 10 1 1 11 11 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 13 13 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 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 20 20 20 20 21 21 21 10 16 11 17 5 9 22 5 9 22 5 9 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 23 24 4 23 24 12 14 12 14 13 15 13 15 3 23 24 3 23 24 3 23 24 34 35 36 34 35 36 34 35 36 1 16 1 16 18 37 18 37 1 17 1 17 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 37.1706 -145.2455 -37.4471 145.4362 67.3117 -166.6719 -48.4666 -174.8024 -48.7861 69.4192 -54.0184 71.9979 -169.7968 57.0524 176.9827 -63.2856 -62.2306 57.6997 177.4314 179.7773 -60.2924 59.4393 68.5129 -171.6594 -51.9518 -172.2473 -52.4195 67.288 -53.9516 65.8761 -174.4163 -56.1983 64.5424 -175.8487 -177.7433 -57.0026 62.6062 65.1138 -174.1455 -54.5366 -118.5795 117.7082 -0.4149 67.0204 -56.6919 -174.8149 143.47 -38.1089 -42.1455 136.2755 -143.7275 37.0533 41.8388 -137.3805 -161.8606 -38.0679 80.8456 71.1695 -165.0378 -46.1243 -48.9224 74.8703 -166.2162 66.5128 -176.4464 -58.7455 -166.7093 -49.6684 68.0324 -47.7661 69.2748 -173.0244 -3.6827 178.7514 177.8475 0.2816 179.2164 -2.562 -2.3562 175.8654 4.257 -178.6431 -176.498 0.6019 -179.502 3.0437 1.2739 -176.1805 -175.6534 3.7005 1.8767 -178.7694 174.965 -4.4217 -2.0869 178.5264 2.2833 -179.404 -175.9486 2.3641 -1.6683 -179.7973 175.8065 -2.3225 -1.9623 178.9361 178.6886 -0.413 1.6877 -179.1665 -178.9306 0.2152 -0.1016 178.995 -178.4058 0.6908 0.1746 -178.9664 178.2964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.27099999999984 AuxInfo=1/0/N:9,6,7,8,18,19,20,21,14,15,16,17,5,4,10,11,12,13,3,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.4/rA:44SN4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s4;s3;s3;s1s10;s1s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.537727 0.000000 3.108693 3.775844 0.000000 5.067700 1.489710 2.484120 0.000000 4.534155 2.459699 1.468688 1.527944 0.000000 7.182420 1.532862 4.224957 2.485324 2.862003 0.000000 7.388680 1.533061 4.966600 2.485112 3.830928 2.485259 0.000000 7.074151 1.532915 4.301409 2.485384 2.963632 2.485228 2.485319 0.000000 4.864269 2.445925 3.014066 1.522685 2.557183 3.821689 2.896715 2.896899 0.000000 2.801945 4.740859 1.417981 3.538080 2.466861 5.324710 5.966415 4.874377 3.634191 0.000000 2.802052 4.408350 1.417817 3.056578 2.466713 4.675802 5.373919 5.290014 3.674944 2.516466 0.000000 1.781648 5.946466 2.460613 4.618089 3.756403 6.609009 7.031074 6.138198 4.440533 1.408873 2.990835 0.000000 1.781637 5.658682 2.460645 4.223710 3.756512 6.045669 6.485084 6.505740 4.477615 2.990806 1.409091 2.765696 0.000000 4.081649 4.939010 2.475012 4.064001 2.875070 5.488768 6.282056 4.649203 4.155639 1.412174 3.772280 2.405130 4.385513 0.000000 4.081640 4.302918 2.474925 3.221762 2.874956 4.193870 5.145805 5.456940 4.224045 3.772401 1.412118 4.385585 2.405174 4.862532 0.000000 2.721923 7.036678 3.748204 5.799523 4.898849 7.750773 8.142473 6.992042 5.462908 2.447677 4.386145 1.406333 4.066452 2.770105 5.768045 0.000000 2.721855 6.569421 3.748123 5.195854 4.898895 6.819459 7.228664 7.598164 5.520160 4.385983 2.447804 4.066354 1.406224 5.767787 2.770134 5.263780 0.000000 4.571482 6.210277 3.759233 5.369979 4.262873 6.820654 7.505993 5.734128 5.237143 2.457136 4.950131 2.792585 5.300343 1.397416 6.134809 2.399366 6.662017 0.000000 4.571531 5.449744 3.759251 4.424861 4.262933 5.253763 6.062145 6.723395 5.319560 4.950275 2.457252 5.300478 2.792648 6.134812 1.397525 6.662332 2.399427 7.338351 0.000000 4.035647 7.151779 4.256394 6.116663 5.105246 7.843842 8.352898 6.821677 5.807039 2.838470 5.199295 2.431395 5.173595 2.410912 6.517616 1.390846 6.451722 1.386636 7.566942 0.000000 4.035727 6.483773 4.256436 5.282442 5.105383 6.487468 7.046018 7.694307 5.883904 5.199355 2.838678 5.173702 2.431461 6.517536 2.411017 6.451967 1.390975 7.566835 1.386646 7.540526 0.000000 5.043502 2.079680 2.783011 1.095101 2.176751 2.704425 2.626202 3.408887 2.127846 4.047776 2.810368 4.963341 3.912877 4.826631 2.626314 6.262687 4.634039 6.153960 3.623001 6.771418 4.519759 0.000000 5.137159 2.743749 2.081184 2.214618 1.093363 2.513621 4.157920 3.360385 3.526708 3.134500 2.727557 4.421136 4.114111 3.446915 2.696974 5.565076 5.097178 4.827899 4.044191 5.734617 5.073543 2.576732 0.000000 5.037506 2.630354 2.121185 2.110097 1.081267 3.146128 4.081404 2.518655 2.786563 2.533923 3.386650 3.913901 4.568273 2.382094 3.928190 4.817747 5.811490 3.688939 5.322944 4.732955 6.126417 3.034407 1.716675 0.000000 6.962342 2.148670 4.188040 2.630416 3.057348 1.093566 2.803523 3.428520 4.060132 5.460835 4.296220 6.640989 5.622896 5.868913 3.533910 7.890868 6.204913 7.251353 4.410192 8.156292 5.699255 2.396821 2.591681 3.658723 0.000000 8.254312 2.144451 5.302563 3.409616 3.909033 1.095035 2.586383 2.781147 4.580999 6.356640 5.760110 7.657636 7.120360 6.416740 5.216266 8.763758 7.854321 7.703218 6.186050 8.785527 7.452187 3.612536 3.564803 4.053069 1.790902 0.000000 7.087445 2.166876 4.004359 2.849904 2.630598 1.092633 3.430146 2.620489 4.210093 4.962243 4.621800 6.318045 6.027794 4.939062 4.253470 7.375627 6.897692 6.235769 5.419869 7.343238 6.644688 3.262062 2.042983 2.719090 1.812449 1.769548 0.000000 7.444613 2.166307 5.265117 2.851199 4.245742 3.428948 1.092358 2.617681 2.664863 6.086280 5.779297 7.056947 6.767762 6.354605 5.774063 8.067397 7.581106 7.462796 6.713730 8.249242 7.559433 3.153531 4.790993 4.354448 3.833012 3.537323 4.252374 0.000000 8.414110 2.145379 5.845830 3.409344 4.587620 2.584525 1.094895 2.785705 3.933702 6.845436 6.276373 7.985523 7.454352 7.035894 5.922326 9.075479 8.170329 8.252970 6.807407 9.195530 7.886252 3.558607 4.738258 4.738377 3.017608 2.207277 3.538950 1.770126 0.000000 7.187038 2.150118 4.987483 2.628116 4.042297 2.809346 1.093735 3.428825 3.121280 6.132205 5.099926 7.089413 6.125470 6.670060 4.699313 8.301434 6.683466 7.945584 5.415134 8.680877 6.373619 2.299288 4.309036 4.546864 2.687862 3.028983 3.837907 1.810262 1.791029 0.000000 6.951696 2.175949 4.500915 2.747552 3.383113 3.449813 2.741651 1.090850 2.538354 4.884710 5.541790 6.012654 6.609540 4.655934 5.908851 6.762984 7.750870 5.597577 7.163433 6.585868 7.994434 3.712067 4.041856 2.881886 4.283835 3.758150 3.657546 2.420767 3.203299 3.688268 0.000000 6.883808 2.179653 3.997816 2.800193 2.672015 2.697494 3.448607 1.090594 3.375433 4.411490 5.132531 5.753144 6.376923 3.961309 5.384245 6.521517 7.545173 5.018294 6.727207 6.214978 7.697616 3.790804 2.943907 1.944044 3.662015 3.129143 2.368779 3.673411 3.731352 4.289333 1.813447 0.000000 8.156433 2.126488 5.336078 3.406664 3.941779 2.682457 2.633184 1.096597 3.853995 5.941303 6.264834 7.224823 7.519510 5.642888 6.282747 8.059673 8.557245 6.682799 7.495378 7.825438 8.548686 4.189437 4.155548 3.511873 3.709749 2.523513 2.892355 2.809476 2.482470 3.673309 1.766856 1.762570 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5.783018 9.317497 6.892574 3.604359 3.667035 4.658232 1.803147 0.000000 6.589506 2.166434 3.921076 2.803524 2.792019 1.097996 3.434058 2.726298 4.279921 5.200824 4.142741 6.375905 5.449095 5.605693 3.584645 7.638064 6.155164 7.004515 4.570257 7.909973 5.782015 2.947398 2.039843 3.432635 1.797953 1.793998 0.000000 6.669032 2.162501 5.243548 2.845868 4.248568 3.428110 1.097770 2.668304 2.653544 6.138305 5.797641 6.823442 6.490119 6.740217 6.133147 7.928441 7.385817 7.832093 7.046745 8.373552 7.627776 3.279565 4.723427 4.415754 3.736793 3.637144 4.284164 0.000000 7.696405 2.150925 5.901870 3.499020 4.756995 2.615068 1.101325 2.752390 4.005833 7.037068 6.239553 7.886380 7.106629 7.615857 6.161318 9.106482 7.816447 8.854613 6.937891 9.535868 7.729800 3.700548 4.829366 5.108163 2.951734 2.332103 3.629968 1.797671 0.000000 6.250217 2.156542 4.979616 2.697815 4.198471 2.748875 1.100574 3.439453 3.094358 6.143611 5.080200 6.757161 5.697091 7.006191 5.151612 8.032611 6.315844 8.226737 5.794914 8.687111 6.348360 2.480966 4.502959 4.785618 2.522514 3.087956 3.755089 1.800169 1.802234 0.000000 6.795415 2.156393 4.605253 2.771015 3.297332 3.448895 2.755877 1.099250 2.837996 5.246882 5.625580 6.276584 6.636630 5.339710 6.008841 7.214058 7.788542 6.388532 7.245075 7.253789 8.051584 3.780456 3.654863 2.915937 4.283386 3.730468 3.723648 2.481486 3.188349 3.722170 0.000000 6.900870 2.159870 4.156578 2.843948 2.700490 2.701059 3.443742 1.099310 3.673241 4.958420 5.094883 6.229599 6.354901 4.914258 5.163054 7.238868 7.436206 6.126650 6.436419 7.189947 7.469470 3.739593 2.505389 2.452107 3.711211 3.031993 2.470711 3.710645 3.716459 4.284684 1.801093 0.000000 7.951556 2.149858 5.505650 3.522155 4.070503 2.734809 2.658511 1.101368 4.147804 6.423023 6.268443 7.562205 7.421579 6.545016 6.247154 8.625711 8.391882 7.729299 7.354665 8.693082 8.357020 4.264598 3.960816 3.985971 3.733040 2.494929 3.094580 2.906466 2.464849 3.696508 1.797887 1.796104 0.000000 4.599704 2.942624 3.936705 2.216743 3.527915 4.237444 2.698625 3.738689 1.101417 4.592857 4.470085 4.931165 4.810703 5.454706 5.245745 5.997354 5.810218 6.409639 6.151534 6.651777 6.404739 2.489025 4.405164 3.767372 4.250357 4.938627 4.829952 2.262468 3.770208 2.627973 3.359069 4.421043 4.499708 0.000000 3.229901 3.525249 2.596215 2.134705 2.659987 4.673846 3.977092 4.137584 1.104188 2.916125 3.390090 3.204577 3.692594 3.835455 4.497727 4.257027 4.937672 4.725763 5.551590 4.907360 5.740304 2.527166 3.737960 2.795053 4.732071 5.592440 4.890069 3.727632 5.058325 3.968950 3.767551 4.410520 5.144504 1.768004 0.000000 4.978856 2.878836 3.608280 2.216098 2.906425 4.333927 3.255267 2.931178 1.104949 3.969931 4.651306 4.617941 5.283819 4.394997 5.496381 5.505142 6.524090 5.287981 6.682179 5.787816 7.133819 3.115809 3.831908 2.608161 4.743988 5.013711 4.635788 2.721074 4.194576 3.713958 2.229852 3.393514 3.856308 1.800505 1.778467 0.000000 4.998233 5.192892 2.742491 4.248394 2.810746 5.696203 6.542262 4.959874 4.583886 2.184416 3.976934 3.439724 4.910957 1.095948 4.687169 3.922662 6.185969 2.173206 6.021507 3.439138 6.667039 4.898672 3.089108 2.216356 6.171717 6.564079 5.047467 6.609203 7.300563 6.926577 4.925478 4.225952 5.954743 5.676194 4.251942 4.460211 0.000000 4.997981 4.067855 2.744360 3.466127 2.785248 3.416192 5.271080 4.918521 4.824909 3.988275 2.185851 4.921257 3.441296 4.693002 1.096031 6.200370 3.920982 6.031783 2.171744 6.680969 3.437654 3.093289 2.180380 3.750825 3.184396 4.365375 2.778463 6.010394 5.836881 5.134960 5.607420 4.495932 5.634487 5.478619 4.828261 5.498829 4.456302 0.000000 2.950674 8.022483 4.635891 6.472021 5.854956 8.780813 8.779650 8.440293 5.955725 3.448650 5.011785 2.171284 4.405551 3.922664 6.343359 1.094662 5.347897 3.441083 7.041817 2.183337 6.619655 6.570698 6.676594 5.794232 8.718837 9.840753 8.542759 8.602244 9.844732 8.649194 8.096487 8.226050 9.538683 6.538037 4.877428 6.242109 5.016703 6.995400 0.000000 2.950434 7.228211 4.635429 5.909035 5.846357 7.249831 7.722855 8.430336 6.204108 5.009990 3.449297 4.405821 2.170431 6.331944 3.921076 5.344514 1.094684 7.029830 3.440566 6.611414 2.183425 5.116543 6.235450 6.676257 6.550983 8.275299 7.205890 8.094409 8.631765 7.035764 8.630743 8.407342 9.324507 6.366596 5.502237 7.186457 6.979826 5.015128 5.311278 0.000000 5.749240 7.406021 4.666132 6.328435 5.087221 8.102389 8.602194 7.069693 6.190652 3.442847 5.798113 3.909825 6.283618 2.172384 6.754461 3.438456 7.543562 1.094720 7.956647 2.178625 8.306799 6.974933 5.550348 4.389675 8.547665 8.969797 7.521138 8.450685 9.434227 8.974323 6.758379 6.427593 8.063790 7.206232 5.597878 5.905093 2.493549 6.732012 4.348608 8.082243 0.000000 5.749081 5.883683 4.668104 5.326231 5.066199 4.999549 6.696524 7.031331 6.559982 5.805212 3.446932 6.292028 3.912661 6.751056 2.174232 7.553884 3.438258 7.957462 1.095007 8.313863 2.178162 4.522502 4.628072 6.111316 4.277727 5.784151 4.665495 7.548199 7.184027 6.198047 7.752312 6.791337 7.618578 6.922533 6.466784 7.448642 6.721459 2.492393 8.095707 4.348215 8.759400 0.000000 5.000591 8.591622 5.373969 7.224058 6.263620 9.394292 9.563504 8.576890 6.765439 3.935527 6.196364 3.432423 6.102448 3.443788 7.409553 2.176031 7.223920 2.181519 8.373826 1.094104 8.295824 7.646153 6.963464 5.809476 9.607656 10.375294 8.975427 9.321719 10.543841 9.709737 8.159613 8.151485 9.648288 7.579247 5.862677 6.679938 4.343102 7.746782 2.513437 7.427530 2.515449 9.331186 0.000000 5.000713 7.259809 5.375384 6.326398 6.248810 6.755225 7.813181 8.553244 7.133197 6.198863 3.939209 6.107227 3.434651 7.399809 3.444168 7.227327 2.176741 8.365886 2.181611 8.294015 1.094143 5.378456 6.215524 7.266483 5.903317 7.641033 6.636006 8.484243 8.492377 7.087104 9.051605 8.462300 9.270713 7.310286 6.746627 8.152775 7.730673 4.341730 7.434879 2.513671 9.321534 2.515179 9.207772 0.000000 0.3579261 0.2344540 0.1720523 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= 258 259 259 259 260 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 14011 LenP2D= 44117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.22D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 259 259 259 259 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1205.39305271051 -1205.43343486457 -0.040382154051 -1205.72442867115 -0.290993806585 -1205.72241473587 0.002013935284 -1205.81884495947 -0.096430223602 -1205.82086539112 -0.002020431654 -1205.82105412719 -0.000188736064 -1205.82112658846 -0.000072461273 -1205.82113441381 -0.000007825353 -1205.82113711309 -0.000002699282 -1205.82113793867 -0.000000825572 -1205.82113782762 0.000000111047 -1205.82113803441 -0.000000206788 -1205.82113805619 -0.000000021786 -1205.82113805700 -0.000000000808 -1205.82113805714 -0.000000000140 -1205.82113805716 -0.000000000023 -1205.82113805717 -0.000000000009 -1205.82113806 18 1.201618954375e+03 -6.522891741893e+03 2.254265000071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 2818572288 MDV= 2206523177 LenX= 2206523177 LenY= 2206453040 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.85632399e+00 -1.64936198e+00 -3.51724431e-02 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 16 7 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 1 1 0.016793365 0.007109494 -0.021874768 -0.028006969 -0.016085445 0.011739572 -0.018588060 -0.012515318 -0.003998920 0.011116027 0.009094819 -0.016762102 0.015361171 0.010422164 0.004181604 -0.007051025 -0.003957888 -0.003402134 -0.003497765 -0.003290190 0.005799764 -0.019419732 -0.000977292 0.002950131 0.020720152 0.002579356 -0.007099056 0.005202138 -0.003365245 0.002874913 0.001913331 0.002206179 0.004238327 0.004942525 -0.009619856 0.002261363 -0.001070632 0.009975550 0.001782840 -0.004215391 -0.002906979 0.006310604 -0.007876868 -0.004094372 0.003637477 0.003165347 0.008892165 -0.003228531 0.008085673 -0.004421695 -0.003335989 -0.004729491 -0.006901161 0.003723519 -0.009478049 0.001630561 0.004474045 0.012047528 -0.010164569 -0.002957809 0.001647119 0.015319217 -0.002042783 -0.000081842 0.007509366 0.002287215 -0.007576202 0.006834549 0.004479856 0.010280204 -0.009574375 -0.001329436 0.001266299 0.004166148 0.001494988 -0.004058012 0.000145767 0.000417649 0.002876803 0.001210149 0.002208015 0.001464972 0.000718554 -0.003135346 -0.003876661 0.000034197 0.001912278 0.000472908 0.003642480 -0.002521231 0.003926960 -0.000112042 -0.002221091 0.004834466 -0.000534395 0.001090414 -0.004071839 -0.001896343 0.001067743 -0.005345961 0.001471215 -0.002429573 0.004311322 0.002598066 0.001301681 0.001356339 -0.005395475 0.000598329 -0.007730216 0.002580918 0.002610970 -0.003586911 -0.005908914 0.003840369 0.002960974 0.004929645 -0.002337439 0.005488560 -0.001684725 -0.002255055 -0.001678106 -0.004794509 0.002696119 -0.004395128 0.002627808 0.002864731 0.004769921 -0.003128816 -0.000995090 0.001330757 0.005631239 -0.000918159 0.028006969 0.007130707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.84726882682 -1205.84727907358 -0.000010246763 -1205.84727899624 0.000000077339 -1205.84727910123 -0.000000104985 -1205.84727910441 -0.000000003186 -1205.84727910534 -0.000000000931 -1205.84727910537 -0.000000000032 -1205.84727910539 -0.000000000014 -1205.84727911 8 1.200485634561e+03 -6.491532428818e+03 2.239567416609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 2818572288 MDV= 2206523177 LenX= 2206523177 LenY= 2206453040 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.191180 -14.282517 -14.142803 -10.108052 -10.100167 -10.099851 -10.098216 -10.080223 -10.056330 -10.052136 -10.035737 -10.031688 -10.028793 -10.012886 -10.006260 -10.006139 -10.005310 -10.001015 -10.000845 -9.998760 -9.994837 -7.792353 -5.815398 -5.810792 -5.801454 -1.079859 -0.995957 -0.887898 -0.881309 -0.858184 -0.835596 -0.834392 -0.824694 -0.788917 -0.778148 -0.775797 -0.758604 -0.747347 -0.713442 -0.688777 -0.665506 -0.648884 -0.640390 -0.632874 -0.616028 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22.681115 22.690385 31.299475 31.471571 191.677904 121.095956 22.050394 22.046591 15.958825 15.955841 15.955804 15.955875 15.957329 15.955612 15.955787 15.953966 15.953933 15.955289 15.954566 15.955875 15.954727 15.954576 15.955924 15.954779 15.955806 15.955951 18.392648 17.452946 17.460075 17.473031 1.775788 1.778761 1.541227 1.518102 1.557793 1.424202 1.412234 1.747719 1.629343 1.608667 1.665240 1.450968 1.759107 1.835500 1.430586 1.563648 1.443122 1.493174 1.153727 1.281226 1.284579 1.627617 1.256518 1.218598 1.111314 1.040964 1.173766 1.259414 1.295512 1.164846 1.182565 1.248654 1.244097 1.364744 1.398012 1.318399 1.282915 1.297085 1.369642 1.303208 1.232196 1.173095 1.216633 1.423818 1.045903 1.413631 1.392065 1.570767 1.608222 1.358821 1.446018 1.177958 1.223233 1.539046 1.736717 1.432142 1.500011 1.642105 1.547687 1.592567 1.414663 1.860970 1.867553 1.699537 1.855802 2.124663 1.550759 1.188058 1.215157 1.018602 1.175381 1.174282 1.469181 1.387954 1.452050 1.406156 1.700998 1.123760 1.525673 1.390026 1.316828 1.376735 1.297399 1.233021 1.236975 1.258898 1.380924 1.316988 1.389279 1.737199 1.484869 1.635884 1.594766 1.676012 1.408022 1.244291 1.619778 1.385270 1.312374 1.436099 1.344939 1.639369 1.272223 1.497236 1.375304 1.479351 1.855700 1.756966 1.468804 1.437596 1.600260 1.273195 1.343319 1.441136 1.459920 1.598879 1.541848 1.532800 1.609327 1.636048 1.749072 1.846968 1.811510 1.705726 2.037281 1.793968 1.819928 1.717003 2.030735 1.718207 1.652069 1.878314 1.822996 1.751041 1.809719 1.718587 1.960656 2.337755 1.873171 1.922530 2.081365 1.909249 2.026602 1.964296 2.102626 2.181567 2.188439 2.052003 2.143943 2.029231 1.942707 1.823469 2.277152 2.114093 2.805826 2.701678 3.430133 2.358529 1.920340 2.242014 2.279033 2.131611 2.757842 2.379442 2.646738 2.340805 2.615480 2.416085 2.555359 2.514982 2.842045 2.902350 2.989072 2.856775 2.806427 2.779982 2.907982 2.798356 2.873236 2.894495 2.872099 2.926021 2.802655 2.938636 2.941722 2.789942 2.898164 2.808596 2.714388 2.830365 2.768206 2.667456 2.816192 2.769701 3.003314 2.689949 2.675576 2.780957 2.811629 2.772306 2.711585 2.626318 2.836137 2.693910 2.745908 2.854351 2.803971 2.825897 2.961528 3.038986 3.177064 3.257897 3.761147 4.187523 13.858977 13.854796 13.872500 29.812991 57.407926 57.407924 57.390070 57.402950 57.400435 57.398650 57.407633 57.404163 57.406914 57.404618 57.392159 57.389191 57.393871 57.396162 57.397316 57.401622 57.382897 57.385140 80.068662 80.069929 495.338773 1.200485634561D+03 PT8896.700S 2017-04-14T14:28:12.000+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 S N 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 H H 0.282692 -0.089001 -0.270611 -0.057379 -0.503766 -0.574515 -0.568124 -0.591758 -0.748463 0.579674 0.542690 -0.405543 -0.420684 -0.354032 -0.337677 -0.269385 -0.271978 -0.254289 -0.257638 -0.238059 -0.238798 0.337314 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.19118 -14.28252 -14.14280 -10.10805 -10.10017 -10.09985 -10.09822 -10.08022 -10.05633 -10.05214 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0.74720 0.95672 0.19399 0.05863 0.19571 1.17417 0.81429 0.71949 0.73954 0.95234 0.90926 0.87274 0.24241 0.17094 0.13505 1.17437 0.81396 0.76021 0.31181 0.82307 0.86964 0.88180 -0.00423 -0.06980 -0.05632 1.17436 0.81396 0.75778 0.33040 0.87834 0.81151 0.88848 0.00128 -0.03019 -0.10204 1.17440 0.81385 0.73963 0.66338 0.92160 0.83386 0.82798 0.12646 0.13459 0.11638 1.17440 0.81385 0.73971 0.66627 0.84322 0.91679 0.82193 0.18111 0.09215 0.10288 1.17435 0.81407 0.75004 0.53183 0.90247 0.87663 0.84773 0.16489 0.09873 0.18953 1.17434 0.81407 0.74885 0.52282 0.86100 0.92131 0.84766 0.23868 0.02737 0.17203 1.17439 0.81405 0.75541 0.54592 0.88953 0.87315 0.85011 0.11480 0.03068 0.20628 1.17439 0.81405 0.75561 0.54773 0.84987 0.90514 0.85669 0.16897 -0.00316 0.18128 1.17441 0.81413 0.75625 0.53680 0.87382 0.88773 0.84236 0.01594 0.16600 0.15373 1.17441 0.81414 0.75504 0.53818 0.83655 0.91314 0.85530 0.16274 0.02298 0.16162 1.17441 0.81417 0.75629 0.53715 0.90606 0.87135 0.82816 0.14548 0.10079 0.10591 1.17441 0.81416 0.75577 0.54198 0.82324 0.94713 0.83562 0.11376 0.14868 0.08887 0.51162 0.19539 0.51716 0.26420 0.51312 0.22808 0.50663 0.21780 0.50723 0.23064 0.51021 0.23046 0.50875 0.20733 0.50749 0.23559 0.50744 0.21857 0.50788 0.22000 0.51006 0.21253 0.50674 0.23311 0.51076 0.24198 0.49855 0.19700 0.50814 0.27460 0.51597 0.24778 0.51749 0.26226 0.51174 0.22543 0.51151 0.22324 0.51373 0.24266 0.51411 0.24258 0.51296 0.23630 0.51288 0.23563 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 S N 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 H H 0.246057 -0.128604 -0.316032 0.015594 -0.481296 -0.553872 -0.563303 -0.568087 -0.730247 0.495486 0.476116 -0.352133 -0.352335 -0.350279 -0.328150 -0.254338 -0.250564 -0.221167 -0.234110 -0.239772 -0.243632 0.292990 0.218642 0.258797 0.275578 0.262127 0.259331 0.283919 0.256915 0.273990 0.272113 0.277412 0.260149 0.247251 0.304449 0.217252 0.236252 0.220257 0.262828 0.265252 0.243615 0.243313 0.250741 0.251495 1.00000 -5.59551819e+00 -1.38263598e+00 -1.57398973e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.2224 -3.5143 -0.0400 14.6502 -58.0994 -104.2006 -123.3241 6.8179 -0.8522 -0.6752 37.1086 -8.9925 -28.1161 6.8179 -0.8522 -0.6752 -211.1194 35.6852 38.7533 9.0076 -77.4283 -18.2696 -27.6283 -3.5187 32.3232 -15.7737 -3537.2027 -2647.0055 -995.3228 54.9475 36.8865 56.8697 -78.8380 61.9348 -51.5163 -1118.5166 -905.2551 -644.9692 -10.9453 11.7918 3.9498 0 -1205.8472791 6.061E-9 8.935E-6 27.5893369,-6.6857406,-20.9035963,5.0689162,-0.6335666,-0.502003 C01 [X(C18H23N2S1)] -5.3608986 -1.2993899 0.1959777 @ 0.000006465 0.000002263 0.000001926 0.000021799 -0.000003743 -0.000013821 -0.000044133 -0.000002286 -0.000022891 -0.000027292 0.000014173 -0.000010151 0.000040553 -0.000004222 0.000032025 -0.000010498 -0.000018880 0.000004522 -0.000002336 -0.000003660 -0.000003553 -0.000008485 -0.000003345 -0.000003797 0.000013908 0.000003352 0.000001881 0.000012748 0.000008493 -0.000001753 0.000006744 -0.000002468 0.000002863 -0.000003818 -0.000002117 0.000005432 -0.000011709 -0.000000922 0.000010557 -0.000000773 -0.000008320 0.000005831 -0.000006316 0.000004246 0.000004249 0.000012273 -0.000004804 0.000001608 -0.000002746 0.000013736 0.000004116 0.000008061 0.000002804 0.000000055 0.000003401 0.000000299 0.000005832 -0.000002966 0.000005748 0.000008232 -0.000001682 -0.000002523 0.000007490 0.000001541 0.000000887 0.000000490 -0.000009196 -0.000006627 -0.000006969 -0.000006102 0.000001890 -0.000008520 0.000002254 0.000002451 0.000002185 0.000000469 0.000002072 -0.000007648 0.000001223 0.000006150 -0.000006641 -0.000000394 0.000003598 -0.000007625 0.000002923 -0.000002197 -0.000006872 0.000001101 0.000001388 -0.000007026 0.000004956 -0.000001928 -0.000004598 0.000008383 -0.000000975 -0.000007722 0.000003232 -0.000002739 -0.000009498 0.000000831 -0.000001491 -0.000002027 -0.000001217 0.000000101 0.000000248 0.000001528 -0.000002410 0.000000008 0.000001552 -0.000001399 -0.000000901 -0.000002378 -0.000001313 0.000003986 0.000001190 0.000005386 0.000006805 -0.000000415 0.000000643 0.000008837 -0.000002018 0.000000439 0.000001498 -0.000008494 -0.000003982 0.000003292 0.000000794 0.000002960 0.000001962 -0.000004960 -0.000000728 0.000006087 276.27099999999984 AuxInfo=1/0/N:9,6,7,8,18,19,20,21,14,15,16,17,5,4,10,11,12,13,3,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.4/rA:44SN4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s4;s3;s3;s1s10;s1s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000006016 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.27099999999984 1 1 AuxInfo=1/0/N:9,6,7,8,18,19,20,21,14,15,16,17,5,4,10,11,12,13,3,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.4/rA:44SN4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s4;s3;s3;s1s10;s1s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12523.inp" -scrdir="/scratch/" chk=000006016-Freq.chk nprocshared=8 mem=21GB #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 000006016 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 32 14 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 1 1 31.9720718 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 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 2 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 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 (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| 0.000168 0.000046 0.080688 0.026032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.990311e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1845.6321114199 264 608 264 80 80 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 44 44 44 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 0 276.27099999999984 AuxInfo=1/0/N:9,6,7,8,18,19,20,21,14,15,16,17,5,4,10,11,12,13,3,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.4/rA:44SN4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s4;s3;s3;s1s10;s1s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.050401 0.000000 3.030876 3.851467 0.000000 4.480994 1.586276 2.450255 0.000000 4.310079 2.617697 1.464763 1.565885 0.000000 6.633418 1.529747 4.265320 2.547793 3.135196 0.000000 6.635927 1.529601 4.988927 2.548730 3.949762 2.467109 0.000000 6.916650 1.525658 4.462568 2.574813 3.036452 2.492319 2.484938 0.000000 4.228221 2.598170 3.045599 1.535868 2.554265 3.912574 2.941473 3.207313 0.000000 2.813929 4.987697 1.438837 3.560394 2.519804 5.585487 6.082501 5.333737 3.657449 0.000000 2.812250 4.375626 1.436555 3.060636 2.506777 4.433827 5.361438 5.320812 3.838178 2.487850 0.000000 1.840940 5.973013 2.465943 4.426696 3.728632 6.637254 6.855421 6.467596 4.201659 1.419408 2.983609 0.000000 1.838708 5.418578 2.466494 3.994862 3.722235 5.591828 6.155944 6.460690 4.383359 2.983469 1.421091 2.767216 0.000000 4.133655 5.521939 2.497310 4.323247 3.038706 6.137653 6.745796 5.486083 4.414615 1.417856 3.687071 2.442557 4.341601 0.000000 4.131595 4.431481 2.497285 3.522566 3.015464 3.994429 5.464958 5.452631 4.681641 3.694468 1.419121 4.348858 2.443283 4.666599 0.000000 2.826152 7.197352 3.765142 5.684673 4.920506 7.939754 8.070992 7.524468 5.279028 2.461269 4.345933 1.409059 4.030383 2.828205 5.666416 0.000000 2.825882 6.324375 3.764926 5.051333 4.909517 6.259605 6.938523 7.510447 5.545496 4.345998 2.462429 4.032625 1.409409 5.656725 2.826550 5.155755 0.000000 4.654597 6.811700 3.783287 5.589215 4.410978 7.519495 7.958703 6.679101 5.425019 2.454521 4.862617 2.815144 5.245449 1.412332 5.925348 2.445308 6.517697 0.000000 4.654160 5.479159 3.784789 4.667231 4.391057 4.861118 6.304087 6.646287 5.765815 4.869034 2.458350 5.253199 2.817726 5.921716 1.413157 6.526762 2.444890 7.091351 0.000000 4.142194 7.556807 4.279921 6.172446 5.194323 8.323540 8.556898 7.610001 5.802354 2.841427 5.131654 2.441764 5.124317 2.451096 6.349926 1.413755 6.310803 1.413273 7.355769 0.000000 4.142440 6.343863 4.281312 5.327342 5.179337 5.939255 6.994968 7.586902 6.141506 5.135040 2.845074 5.129841 2.444357 6.342112 2.450987 6.315490 1.414283 7.350069 1.412969 7.342558 0.000000 4.180251 2.130695 2.580823 1.106737 2.176239 2.591486 2.772930 3.456127 2.174911 3.858716 2.624549 4.529271 3.413752 4.864959 2.930979 5.887402 4.258381 6.139764 3.856049 6.576300 4.436001 0.000000 5.115344 2.739084 2.143633 2.231256 1.108182 2.723748 4.217170 3.083545 3.514852 3.254418 2.813322 4.536890 4.198429 3.582558 2.796332 5.715317 5.209020 4.988932 4.157663 5.902471 5.193721 2.641519 0.000000 4.762235 3.028106 2.088416 2.194104 1.102388 3.796582 4.334367 2.914817 2.686734 2.542002 3.404851 3.825188 4.513072 2.588238 4.037365 4.792036 5.798969 3.859029 5.433775 4.801310 6.183514 3.078010 1.781287 0.000000 6.309725 2.155359 4.298178 2.736528 3.475912 1.100346 2.703073 3.445943 4.086898 5.705072 4.123199 6.597291 5.126161 6.471413 3.556425 7.965917 5.593822 7.857301 4.171508 8.519768 5.171927 2.311427 3.153868 4.341959 0.000000 7.709995 2.153769 5.339145 3.504049 4.133706 1.101083 2.662089 2.716834 4.723810 6.626144 5.528929 7.705142 6.677996 7.088102 5.013178 8.987261 7.293773 8.455400 5.783018 9.317497 6.892574 3.604359 3.667035 4.658232 1.803148 0.000000 6.589506 2.166434 3.921076 2.803524 2.792019 1.097996 3.434057 2.726297 4.279920 5.200823 4.142741 6.375905 5.449095 5.605692 3.584645 7.638064 6.155164 7.004514 4.570257 7.909972 5.782015 2.947398 2.039843 3.432634 1.797953 1.793998 0.000000 6.669033 2.162500 5.243548 2.845868 4.248568 3.428109 1.097770 2.668303 2.653544 6.138305 5.797641 6.823442 6.490119 6.740217 6.133148 7.928441 7.385817 7.832093 7.046744 8.373552 7.627776 3.279565 4.723427 4.415753 3.736793 3.637144 4.284163 0.000000 7.696405 2.150925 5.901870 3.499020 4.756996 2.615068 1.101325 2.752390 4.005833 7.037068 6.239553 7.886380 7.106629 7.615857 6.161318 9.106483 7.816447 8.854613 6.937890 9.535868 7.729799 3.700548 4.829367 5.108164 2.951734 2.332102 3.629968 1.797670 0.000000 6.250217 2.156542 4.979616 2.697815 4.198472 2.748875 1.100575 3.439453 3.094359 6.143611 5.080200 6.757161 5.697091 7.006191 5.151612 8.032611 6.315844 8.226738 5.794913 8.687111 6.348360 2.480966 4.502959 4.785618 2.522514 3.087956 3.755089 1.800170 1.802234 0.000000 6.795415 2.156393 4.605253 2.771015 3.297332 3.448894 2.755876 1.099250 2.837996 5.246882 5.625580 6.276584 6.636630 5.339709 6.008841 7.214058 7.788542 6.388533 7.245075 7.253790 8.051583 3.780455 3.654863 2.915937 4.283386 3.730467 3.723647 2.481485 3.188349 3.722170 0.000000 6.900871 2.159870 4.156578 2.843949 2.700491 2.701059 3.443742 1.099310 3.673241 4.958420 5.094883 6.229599 6.354902 4.914258 5.163055 7.238869 7.436207 6.126651 6.436419 7.189947 7.469470 3.739593 2.505389 2.452108 3.711212 3.031993 2.470711 3.710644 3.716459 4.284684 1.801093 0.000000 7.951556 2.149858 5.505650 3.522155 4.070503 2.734809 2.658511 1.101368 4.147804 6.423023 6.268443 7.562205 7.421579 6.545016 6.247154 8.625712 8.391882 7.729300 7.354664 8.693082 8.357019 4.264598 3.960816 3.985971 3.733040 2.494928 3.094579 2.906466 2.464850 3.696508 1.797887 1.796103 0.000000 4.599706 2.942624 3.936706 2.216743 3.527916 4.237444 2.698624 3.738689 1.101418 4.592858 4.470086 4.931165 4.810703 5.454706 5.245746 5.997355 5.810219 6.409640 6.151533 6.651777 6.404740 2.489026 4.405164 3.767372 4.250357 4.938627 4.829952 2.262468 3.770208 2.627973 3.359069 4.421044 4.499708 0.000000 3.229901 3.525250 2.596215 2.134705 2.659987 4.673847 3.977092 4.137584 1.104188 2.916125 3.390090 3.204577 3.692594 3.835455 4.497728 4.257027 4.937673 4.725762 5.551589 4.907359 5.740304 2.527166 3.737960 2.795053 4.732072 5.592440 4.890068 3.727633 5.058325 3.968951 3.767551 4.410521 5.144504 1.768005 0.000000 4.978856 2.878836 3.608279 2.216097 2.906425 4.333927 3.255267 2.931178 1.104949 3.969931 4.651306 4.617941 5.283819 4.394997 5.496381 5.505143 6.524090 5.287981 6.682178 5.787816 7.133819 3.115809 3.831908 2.608161 4.743988 5.013711 4.635787 2.721074 4.194576 3.713958 2.229852 3.393514 3.856309 1.800505 1.778468 0.000000 4.998233 5.192892 2.742490 4.248393 2.810746 5.696203 6.542261 4.959874 4.583886 2.184415 3.976934 3.439723 4.910957 1.095948 4.687170 3.922662 6.185969 2.173206 6.021507 3.439138 6.667039 4.898672 3.089108 2.216355 6.171717 6.564079 5.047466 6.609203 7.300563 6.926577 4.925478 4.225952 5.954743 5.676194 4.251942 4.460211 0.000000 4.997980 4.067855 2.744359 3.466127 2.785247 3.416192 5.271079 4.918521 4.824909 3.988275 2.185850 4.921256 3.441296 4.693002 1.096031 6.200370 3.920981 6.031783 2.171744 6.680969 3.437653 3.093289 2.180380 3.750825 3.184396 4.365375 2.778463 6.010394 5.836881 5.134959 5.607419 4.495932 5.634487 5.478620 4.828261 5.498829 4.456302 0.000000 2.950674 8.022484 4.635892 6.472021 5.854956 8.780813 8.779649 8.440292 5.955725 3.448651 5.011785 2.171284 4.405551 3.922664 6.343359 1.094662 5.347898 3.441082 7.041817 2.183337 6.619656 6.570698 6.676594 5.794232 8.718837 9.840753 8.542758 8.602244 9.844732 8.649195 8.096487 8.226051 9.538683 6.538038 4.877428 6.242109 5.016702 6.995400 0.000000 2.950434 7.228211 4.635429 5.909035 5.846357 7.249831 7.722854 8.430335 6.204108 5.009990 3.449297 4.405820 2.170431 6.331944 3.921076 5.344515 1.094684 7.029829 3.440566 6.611414 2.183425 5.116543 6.235450 6.676257 6.550982 8.275299 7.205889 8.094408 8.631764 7.035764 8.630742 8.407343 9.324507 6.366596 5.502236 7.186456 6.979826 5.015128 5.311278 0.000000 5.749240 7.406021 4.666132 6.328435 5.087221 8.102389 8.602194 7.069694 6.190652 3.442846 5.798112 3.909824 6.283618 2.172384 6.754462 3.438456 7.543563 1.094721 7.956646 2.178624 8.306798 6.974932 5.550348 4.389675 8.547665 8.969797 7.521138 8.450685 9.434227 8.974323 6.758380 6.427594 8.063791 7.206232 5.597878 5.905093 2.493549 6.732011 4.348607 8.082242 0.000000 5.749080 5.883683 4.668104 5.326231 5.066198 4.999548 6.696523 7.031331 6.559981 5.805212 3.446931 6.292027 3.912661 6.751056 2.174231 7.553885 3.438257 7.957461 1.095007 8.313863 2.178161 4.522501 4.628071 6.111316 4.277727 5.784150 4.665495 7.548198 7.184026 6.198047 7.752311 6.791337 7.618577 6.922533 6.466783 7.448641 6.721458 2.492392 8.095707 4.348215 8.759400 0.000000 5.000591 8.591622 5.373969 7.224058 6.263619 9.394293 9.563504 8.576890 6.765439 3.935527 6.196364 3.432424 6.102449 3.443788 7.409553 2.176031 7.223920 2.181518 8.373826 1.094104 8.295824 7.646153 6.963464 5.809476 9.607656 10.375294 8.975427 9.321719 10.543841 9.709738 8.159613 8.151486 9.648288 7.579248 5.862677 6.679938 4.343102 7.746782 2.513437 7.427531 2.515448 9.331185 0.000000 5.000713 7.259809 5.375384 6.326398 6.248810 6.755225 7.813180 8.553244 7.133196 6.198863 3.939209 6.107226 3.434651 7.399809 3.444168 7.227328 2.176740 8.365886 2.181611 8.294015 1.094144 5.378455 6.215524 7.266483 5.903316 7.641032 6.636005 8.484243 8.492377 7.087103 9.051604 8.462300 9.270713 7.310286 6.746626 8.152775 7.730673 4.341730 7.434879 2.513671 9.321534 2.515179 9.207772 0.000000 C18H23N2S(1+) 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 0 276.27099999999984 AuxInfo=1/0/N:9,6,7,8,18,19,20,21,14,15,16,17,5,4,10,11,12,13,3,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.4/rA:44SN4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s4;s3;s3;s1s10;s1s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3579261 0.2344540 0.1720523 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= 15576 NPrTT= 77537 LenC2= 14011 LenP2D= 44117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.22D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 258 258 258 259 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1205.46817096618 -1205.51275507497 -0.044584108786 -1205.76975849657 -0.257003421608 -1205.77947439101 -0.009715894436 -1205.84437568909 -0.064901298079 -1205.84697774324 -0.002602054151 -1205.84711853306 -0.000140789820 -1205.84716570266 -0.000047169596 -1205.84717168066 -0.000005978003 -1205.84730149904 -0.000129818379 -1205.84730182749 -0.000000328456 -1205.84730176591 0.000000061582 -1205.84730194436 -0.000000178445 -1205.84730195959 -0.000000015232 -1205.84730196022 -0.000000000627 -1205.84730196026 -0.000000000040 -1205.84730196028 -0.000000000022 -1205.84730196 17 1.200485579614e+03 -6.491532524745e+03 2.239567531751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354232. IVT= 231862 IEndB= 231862 NGot= 2818572288 MDV= 2206522737 LenX= 2206522737 LenY= 2206452600 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135256. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 4.73D+02 8.98D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 6.99D+01 1.71D+00. 132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 6.33D-01 8.02D-02. 132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.41D-04 1.19D-03. 74 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.04D-08 8.96D-06. 7 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.63D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.21D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 612 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.190 30.212 258.578 -28.278 11.853 166.790 396.797 59.836 480.257 -97.173 43.096 335.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3817.700S 2017-04-14T14:36:25.000+02:00 -88.19118 -14.28252 -14.14280 -10.10805 -10.10016 -10.09985 -10.09822 -10.08022 -10.05632 -10.05214 -10.03573 -10.03169 -10.02879 -10.01288 -10.00625 -10.00613 -10.00532 -10.00101 -10.00084 -9.99876 -9.99484 -7.79235 -5.81540 -5.81079 -5.80145 -1.07986 -0.99596 -0.88790 -0.88131 -0.85818 -0.83559 -0.83439 -0.82469 -0.78892 -0.77815 -0.77580 -0.75860 -0.74735 -0.71344 -0.68878 -0.66551 -0.64888 -0.64039 -0.63287 -0.61603 -0.61190 -0.60348 -0.59157 -0.57231 -0.56164 -0.54886 -0.53373 -0.52706 -0.52531 -0.51698 -0.51618 -0.51443 -0.51323 -0.50697 -0.50351 -0.49800 -0.48935 -0.48011 -0.47303 -0.47188 -0.46342 -0.45601 -0.44939 -0.43625 -0.42435 -0.42021 -0.41022 -0.39935 -0.38725 -0.36686 -0.35364 -0.32706 -0.32342 -0.29666 -0.26760 -0.14188 -0.14133 -0.13824 -0.13134 -0.12277 -0.09076 -0.08522 -0.08396 -0.08390 -0.08308 -0.06577 -0.05248 -0.05059 -0.03868 -0.03331 -0.02572 -0.01961 -0.00728 -0.00478 -0.00051 0.00343 0.00645 0.01490 0.02420 0.02480 0.03170 0.03878 0.03907 0.04505 0.04965 0.05309 0.05408 0.06439 0.06727 0.07546 0.08056 0.09052 0.09330 0.10578 0.11460 0.11891 0.12528 0.13308 0.13590 0.13887 0.14788 0.15149 0.15447 0.16020 0.16163 0.17269 0.17805 0.17867 0.18745 0.18842 0.19216 0.20189 0.20639 0.21255 0.21673 0.22968 0.23441 0.23974 0.24869 0.25323 0.26047 0.26600 0.26791 0.27015 0.27513 0.28155 0.28389 0.29016 0.29381 0.30227 0.30812 0.31070 0.31758 0.32433 0.32831 0.33101 0.34074 0.34461 0.36055 0.36190 0.37224 0.37795 0.39147 0.39537 0.40427 0.41235 0.42444 0.42762 0.44600 0.46283 0.47012 0.49185 0.49528 0.51281 0.51864 0.52112 0.52730 0.54362 0.55342 0.57418 0.57666 0.59662 0.60740 0.62373 0.63792 0.64724 0.67603 0.68849 0.69572 0.73796 0.75462 0.76215 0.77382 0.78840 0.80345 0.82437 0.82966 0.84124 0.84695 0.85387 0.86681 0.87383 0.88965 0.89640 0.91127 0.92311 0.93302 0.94048 0.95722 0.96518 0.98365 0.99820 1.01113 1.02036 1.03051 1.04352 1.04994 1.06478 1.07515 1.09214 1.10970 1.11830 1.12373 1.14365 1.15027 1.16621 1.21113 1.22724 1.24918 1.27802 1.35764 1.37779 1.43156 1.48888 5.04753 5.07378 5.16313 7.41170 22.17963 22.25105 22.31704 22.41064 22.41709 22.42068 22.44538 22.46729 22.47320 22.49180 22.50438 22.51498 22.55899 22.57346 22.57585 22.59806 22.68112 22.69038 31.29947 31.47158 191.67790 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 S N 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 H H 0.246046 -0.128639 -0.316029 0.015740 -0.481422 -0.553895 -0.563393 -0.568046 -0.730240 0.495382 0.476451 -0.352228 -0.352499 -0.350298 -0.328153 -0.254269 -0.250520 -0.221161 -0.234143 -0.239776 -0.243612 0.292924 0.218674 0.258839 0.275582 0.262143 0.259334 0.283950 0.256926 0.274013 0.272109 0.277406 0.260136 0.247248 0.304467 0.217251 0.236245 0.220227 0.262824 0.265231 0.243616 0.243322 0.250749 0.251488 1.00000 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 S N N C C C C C C C C C C C C C C C C C C 0.246046 -0.128639 -0.316029 0.308664 -0.003910 0.243164 0.251496 0.241604 0.038728 0.495382 0.476451 -0.352228 -0.352499 -0.114052 -0.107926 0.008555 0.014711 0.022455 0.009179 0.010973 0.007877 1.00000 5.36686188e+00 -1.28250422e+00 -1.29394392e-01 2.35189783e+02 3.02121732e+01 2.58577630e+02 -2.82777221e+01 1.18526463e+01 1.66790184e+02 -12.2800 -0.0004 0.0010 0.0018 6.4456 8.9801 21.1255 37.1593 47.0227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7336 37.1390 46.9871 56.2083 76.2205 116.0125 140.2236 161.2705 185.0507 199.4964 211.7408 230.9501 252.0598 256.8994 264.0893 287.8653 326.6651 330.9143 346.6239 361.5736 378.0607 395.8051 404.3030 418.9765 432.4059 439.8641 448.4967 468.5358 494.3738 521.4295 526.5648 536.9364 597.5308 603.2058 658.9163 668.6080 697.3992 719.0535 723.2540 756.4963 758.2254 770.8799 803.8837 846.1295 856.9045 858.6382 881.4443 928.9348 936.8974 939.9114 940.4723 946.3400 985.3665 987.3670 1020.2101 1025.2056 1032.5551 1034.2152 1037.9535 1041.1198 1080.0221 1093.3362 1102.4726 1123.6273 1139.9291 1141.1280 1145.4398 1177.2854 1178.8899 1208.0552 1227.2914 1231.1346 1239.5584 1251.9284 1260.8817 1279.7947 1324.3803 1331.4349 1348.6227 1368.1514 1375.6235 1378.3364 1403.2247 1416.9306 1420.4964 1430.5650 1431.1689 1450.4068 1454.2636 1455.9944 1461.2999 1463.7190 1467.5481 1472.6037 1483.7658 1484.6897 1492.1427 1493.3403 1507.4585 1572.8862 1582.3857 1585.2922 1603.5952 2973.2169 2995.3939 3022.3595 3027.8122 3028.9533 3032.6363 3077.0493 3087.1615 3108.0070 3127.3023 3130.2630 3137.3425 3138.9759 3144.0784 3148.1684 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