Gaussian 09 GINC-KIMIK2069 CBGUSER 000202863 EM64L-G09RevD.01 7-Nov-2017 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 284.24839999999983 0 1 AuxInfo=1/0/N:13,14,20,21,11,18,19,9,10,16,17,7,8,15,12,6,5,4,2,3,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,15.3,17.2,19.1,20.1/rA:45SO1O1NN2CCCCCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s4;s7;s8;s9s10;s5s6;s6;s6;s12;s15;s15;s16;s17;s1;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19704.inp" -scrdir="/scratch/" chk=000202863.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 000202863 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 32 16 16 14 14 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 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 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 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 (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 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 2 3 5 20 6 7 8 12 12 13 14 9 22 23 10 24 25 11 26 27 11 28 29 30 31 15 32 33 34 35 36 37 16 17 18 38 19 39 21 40 21 41 42 43 44 45 1.4482 1.4485 1.7191 1.7456 1.5049 1.5009 1.5012 1.2824 1.5633 1.5406 1.5406 1.5385 1.115 1.1114 1.5388 1.1115 1.1112 1.533 1.1092 1.1047 1.5332 1.1045 1.1089 1.1061 1.1055 1.4976 1.0959 1.0958 1.0951 1.0939 1.1017 1.0949 1.4021 1.4007 1.3976 1.09 1.3972 1.0941 1.399 1.089 1.3988 1.0888 1.1 1.0998 1.1029 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 5 6 6 7 1 4 4 4 12 12 13 4 4 4 9 9 22 4 4 4 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 5 5 6 6 6 6 32 32 33 6 6 6 35 35 36 12 12 16 15 15 18 15 15 19 16 16 21 17 17 21 1 1 1 42 42 43 18 18 19 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 3 5 20 5 20 20 7 8 8 12 12 13 14 13 14 14 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 6 15 15 32 33 34 33 34 34 35 36 37 36 37 37 16 17 17 18 38 38 19 39 39 21 40 40 21 41 41 42 43 44 43 44 44 19 45 45 119.3796 107.8166 109.3127 108.2326 109.197 101.3851 113.2295 113.0543 110.0636 129.4005 107.1969 113.326 109.9152 110.5344 106.5582 109.0837 109.5704 108.8202 112.6465 108.6918 109.8741 107.1335 109.5461 112.4863 108.719 109.8768 108.9658 107.1587 111.1439 109.1511 109.6324 109.6362 110.6781 106.4781 111.1479 109.6173 109.1981 110.6386 109.5425 106.5801 109.631 110.2624 110.2235 110.2676 110.2391 106.1707 119.4733 123.3104 117.1779 111.7204 112.4561 111.1289 106.9279 106.9582 107.3485 112.2439 110.3256 111.3264 107.8103 107.7006 107.2265 119.5167 120.3055 120.1634 119.7181 120.1747 120.0947 119.8854 119.7033 120.3989 120.1371 119.8131 120.0452 120.0232 119.8652 120.1065 112.5988 112.7341 113.1132 106.4816 105.5626 105.7462 120.0659 119.9565 119.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 20 2 2 2 3 3 3 5 5 5 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 1 1 4 4 13 13 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 6 6 12 12 17 17 12 12 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 12 12 12 42 43 44 42 43 44 42 43 44 12 13 14 12 13 14 9 22 23 9 22 23 10 24 25 10 24 25 6 15 5 15 5 15 5 15 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 16 17 16 17 18 38 18 38 19 39 19 39 21 40 21 40 21 41 21 41 19 45 19 45 18 45 18 45 70.5492 -59.873 -174.6747 -120.1499 0.3538 120.2713 12.1082 132.612 -107.4706 126.1912 -113.3051 6.6124 -61.1825 61.0477 -176.6138 172.7739 -64.996 57.3425 171.0836 52.3655 -66.2831 -61.2949 179.987 61.3384 -171.0009 66.49 -52.0251 61.2806 -61.2285 -179.7436 179.3581 -2.9598 -65.8735 116.3039 170.1715 -7.651 51.773 -126.0496 178.8024 -60.9468 59.4263 -60.8441 59.4067 179.7798 56.0029 176.2537 -63.3732 -71.4109 48.8473 167.7712 172.7539 -66.9879 51.936 53.4076 173.6658 -67.4103 58.2815 -62.7642 -179.0393 177.079 56.0333 -60.2417 -65.9848 172.9695 56.6944 -58.2689 179.1095 62.6935 65.781 -56.8406 -173.2566 -177.0922 60.2863 -56.1297 -54.8067 66.7755 -176.3284 65.9537 -172.4641 -55.568 -176.8806 -55.2983 61.5977 54.8099 -66.7692 176.3222 176.84 55.2608 -61.6477 -65.9498 172.471 55.5625 -88.2361 90.3906 89.4956 -91.8778 179.5259 0.8094 0.8973 -177.8192 -179.4828 -0.7615 -0.8651 177.8562 -0.2905 -179.5114 178.427 -0.794 0.2244 179.4077 -178.4878 0.6954 -0.3477 -179.6628 178.8714 -0.4437 0.3811 179.6961 -178.8001 0.5148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 270 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 45 45 45 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= 15931 NPrTT= 79118 LenC2= 14378 LenP2D= 44952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.84D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00155 0.00260 0.00346 0.00488 0.00550 0.00696 0.00746 0.01078 0.01335 0.01402 0.01708 0.02030 0.02096 0.02099 0.02109 0.02114 0.02117 0.02121 0.02142 0.02143 0.02765 0.03050 0.03402 0.04007 0.04324 0.04513 0.04924 0.04983 0.05084 0.05198 0.05299 0.05516 0.05581 0.05648 0.05653 0.05822 0.05894 0.06093 0.06659 0.06813 0.06883 0.06953 0.07863 0.07908 0.08035 0.08189 0.08830 0.08994 0.09166 0.09545 0.10915 0.11953 0.12253 0.14267 0.14426 0.14951 0.15244 0.15415 0.15828 0.15985 0.15990 0.15997 0.16000 0.16004 0.16024 0.16048 0.16071 0.16120 0.16177 0.16301 0.16654 0.17273 0.18917 0.20715 0.21498 0.21901 0.21984 0.22061 0.23430 0.24155 0.25254 0.25635 0.26935 0.27457 0.27670 0.27964 0.28388 0.28648 0.28751 0.29331 0.29826 0.31672 0.32221 0.32307 0.32345 0.32509 0.32700 0.32725 0.32960 0.33070 0.33118 0.33146 0.33180 0.33322 0.33452 0.33620 0.33691 0.33852 0.34054 0.34163 0.34274 0.34325 0.34424 0.34607 0.34806 0.34923 0.34939 0.35013 0.37674 0.41641 0.41908 0.44282 0.45728 0.45829 0.46562 0.53814 0.72251 0.95738 RFO step: Lambda=-6.78531213D-08. 1 2 0.00088878 0.00000023 0.00000017 0.00000009 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 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.08947 3.08595 3.78194 3.58947 2.82641 2.80805 2.80339 2.47532 2.97369 2.94737 2.94520 2.91427 2.08416 2.11806 2.92182 2.12077 2.08244 2.91979 2.09143 2.09250 2.91951 2.09289 2.09177 2.09793 2.09070 2.84176 2.08343 2.08487 2.08910 2.08600 2.08455 2.08536 2.68240 2.68074 2.66816 2.06764 2.66459 2.06930 2.66922 2.06945 2.67278 2.06980 2.07623 2.07355 2.07424 2.07020 2.09805 1.94669 1.87046 1.97869 1.88087 1.62210 1.99940 2.03848 1.93557 2.02789 1.89797 1.97259 1.93504 1.95410 1.80004 1.89675 1.92943 1.90309 1.94326 1.91388 1.89420 1.87920 1.92695 1.95085 1.91342 1.89414 1.90048 1.87668 1.92699 1.89324 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-0.00011 0.00025 0.00035 0.00040 0.00030 0.00040 0.00029 0.00036 0.00026 0.00052 0.00052 0.00052 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050 -0.00008 -0.00013 -0.00006 -0.00004 -0.00009 -0.00002 -0.00004 -0.00009 -0.00001 0.00006 0.00016 0.00014 0.00007 0.00018 0.00015 0.00008 0.00018 0.00016 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00004 0.00005 -0.00010 -0.00006 -0.00004 -0.00018 -0.00015 -0.00013 -0.00018 -0.00014 -0.00012 0.00007 0.00003 0.00003 0.00006 0.00003 0.00003 0.00005 0.00001 0.00001 0.00008 -0.00001 0.00019 0.00010 0.00000 0.00000 0.00009 0.00009 0.00001 0.00012 -0.00008 0.00003 -0.00006 -0.00003 -0.00006 -0.00003 0.00004 0.00004 -0.00007 -0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00021 0.00014 0.00007 -0.00012 0.00013 0.00003 0.00011 -0.00011 0.00010 0.00004 -0.00025 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00010 0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00012 -0.00008 -0.00003 -0.00001 0.00007 0.00002 0.00008 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00016 -0.00013 -0.00005 0.00003 -0.00007 0.00000 0.00001 -0.00012 0.00001 0.00002 -0.00007 -0.00001 -0.00004 -0.00008 0.00012 0.00010 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 0.00004 -0.00001 0.00005 0.00004 -0.00006 0.00002 -0.00004 0.00005 -0.00001 0.00002 -0.00003 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00005 -0.00001 0.00016 -0.00014 0.00002 0.00004 -0.00004 -0.00006 0.00003 0.00002 0.00007 0.00013 0.00009 -0.00014 -0.00006 -0.00011 -0.00026 0.00022 0.00004 -0.00003 -0.00005 0.00008 -0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00006 -0.00002 -0.00002 0.00003 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00005 0.00002 0.00032 0.00018 0.00025 -0.00015 -0.00014 -0.00016 -0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00016 -0.00001 0.00008 0.00025 0.00008 0.00017 0.00016 0.00018 0.00014 0.00001 0.00003 -0.00001 -0.00010 -0.00011 -0.00013 -0.00001 -0.00002 -0.00004 0.00018 0.00039 0.00072 0.00051 0.00084 0.00064 0.00069 0.00049 0.00053 0.00049 0.00051 0.00036 0.00032 0.00035 0.00052 0.00048 0.00050 -0.00007 -0.00010 -0.00009 -0.00003 -0.00007 -0.00006 -0.00005 -0.00008 -0.00007 0.00000 0.00006 0.00010 0.00000 0.00006 0.00009 0.00001 0.00007 0.00011 0.00005 0.00000 0.00006 0.00000 -0.00005 0.00001 0.00007 0.00003 0.00009 0.00001 0.00006 0.00001 -0.00006 -0.00001 -0.00006 -0.00007 -0.00002 -0.00008 -0.00004 -0.00010 -0.00006 -0.00004 -0.00009 -0.00005 -0.00006 -0.00011 -0.00007 -0.00020 -0.00013 0.00002 0.00009 0.00023 0.00035 0.00016 0.00028 -0.00019 -0.00019 -0.00013 -0.00013 -0.00007 -0.00002 -0.00019 -0.00014 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00003 -0.00010 -0.00008 0.00008 0.00006 0.00011 0.00008 3.08968 3.08609 3.78202 3.58935 2.82654 2.80807 2.80350 2.47521 2.97380 2.94741 2.94496 2.91427 2.08416 2.11804 2.92180 2.12074 2.08243 2.91979 2.09143 2.09251 2.91953 2.09290 2.09178 2.09793 2.09071 2.84186 2.08345 2.08488 2.08910 2.08603 2.08458 2.08537 2.68252 2.68065 2.66814 2.06763 2.66466 2.06932 2.66929 2.06946 2.67275 2.06980 2.07624 2.07356 2.07424 2.07022 2.09821 1.94656 1.87041 1.97872 1.88080 1.62210 1.99942 2.03836 1.93558 2.02791 1.89790 1.97258 1.93499 1.95402 1.80016 1.89685 1.92940 1.90310 1.94328 1.91387 1.89420 1.87922 1.92694 1.95079 1.91340 1.89418 1.90047 1.87673 1.92704 1.89318 1.91035 1.91569 1.93156 1.88513 1.94142 1.90403 1.89248 1.93221 1.91086 1.88143 1.91736 1.90722 1.93280 1.90991 1.92909 1.86663 2.01354 2.18695 2.07945 1.94969 1.96132 1.89330 1.88607 1.88754 1.88352 1.93570 1.92275 1.92197 1.91191 1.87018 1.90032 2.09166 2.10487 2.08615 2.09413 2.09639 2.09233 2.09766 2.09497 2.09006 2.10045 2.08432 2.09817 2.09810 2.08796 2.09705 1.84278 1.85646 1.86029 1.96864 1.96560 1.95904 2.08964 2.09723 2.09619 1.35921 -1.07475 -3.00842 -1.13409 0.96159 3.05502 1.14704 -3.04046 -0.94703 -3.11691 -1.02122 1.07221 -1.16846 1.01272 -3.13585 2.80958 -1.29243 0.84219 2.86323 0.75798 -1.31303 -1.06683 3.11111 1.04010 -2.90250 1.27042 -0.80878 1.04676 -1.06350 3.14047 -3.06837 -0.01443 -0.42862 2.79486 -2.62065 0.60283 1.62635 -1.43336 3.07314 -1.08675 0.99425 -1.05963 1.06367 -3.13853 0.91734 3.04063 -1.16156 -1.30771 0.81204 2.90837 2.94674 -1.21670 0.87963 0.87042 2.99017 -1.19669 1.01238 -1.08738 -3.14036 3.11120 1.01144 -1.04154 -1.12355 3.05988 1.00690 -0.98439 -3.12082 1.11774 1.15929 -0.97713 -3.02176 -3.08587 1.06089 -0.98374 -0.94212 1.15342 -3.07794 1.14409 -3.04357 -0.99174 -3.06003 -0.96449 1.08733 0.93247 -1.16143 3.07049 3.05253 0.95862 -1.09264 -1.15879 3.03050 0.97924 -1.28121 1.82585 1.76969 -1.40643 3.12940 0.01576 0.02197 -3.09168 -3.11717 -0.00943 -0.01000 3.09774 -0.01514 -3.13314 3.09857 -0.01943 -0.00891 3.12004 -3.11675 0.01220 -0.00380 -3.12846 3.11401 -0.01066 0.01585 3.14052 -3.11304 0.01164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000012 0.003481 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.969010e-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 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 2 3 5 20 6 7 8 12 12 13 14 9 22 23 10 24 25 11 26 27 11 28 29 30 31 15 32 33 34 35 36 37 16 17 18 38 19 39 21 40 21 41 42 43 44 45 1.6349 1.633 2.0013 1.8995 1.4957 1.486 1.4835 1.3099 1.5736 1.5597 1.5585 1.5422 1.1029 1.1208 1.5462 1.1223 1.102 1.5451 1.1067 1.1073 1.5449 1.1075 1.1069 1.1102 1.1063 1.5038 1.1025 1.1033 1.1055 1.1039 1.1031 1.1035 1.4195 1.4186 1.4119 1.0941 1.41 1.095 1.4125 1.0951 1.4144 1.0953 1.0987 1.0973 1.0976 1.0955 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 5 6 6 7 1 4 4 4 12 12 13 4 4 4 9 9 22 4 4 4 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 5 5 6 6 6 6 32 32 33 6 6 6 35 35 36 12 12 16 15 15 18 15 15 19 16 16 21 17 17 21 1 1 1 42 42 43 18 18 19 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 3 5 20 5 20 20 7 8 8 12 12 13 14 13 14 14 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 6 15 15 32 33 34 33 34 34 35 36 37 36 37 37 16 17 17 18 38 38 19 39 39 21 40 40 21 41 41 42 43 44 43 44 44 19 45 45 120.2093 111.5371 107.1693 113.3705 107.7657 92.9395 114.5574 116.7961 110.8997 116.1897 108.7455 113.0211 110.8694 111.9619 103.1347 108.676 110.5484 109.0389 111.3408 109.6572 108.5299 107.6703 110.406 111.7753 109.6308 108.5262 108.8896 107.526 110.4086 108.4745 109.4541 109.7632 110.6677 108.0108 111.2338 109.0948 108.4309 110.7054 109.4841 107.8 109.8566 109.274 110.7421 109.4288 110.528 106.9527 115.3683 125.2936 119.1513 111.7081 112.3729 108.4804 108.0674 108.1465 107.9166 110.9031 110.158 110.1154 109.5521 107.1571 108.8864 119.858 120.5873 119.5253 119.9869 120.1171 119.8768 120.1873 120.0328 119.7516 120.3475 119.4188 120.2199 120.2134 119.6325 120.1502 105.5811 106.3666 106.5866 112.7958 112.6214 112.246 119.7257 120.1653 120.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 20 2 2 2 3 3 3 5 5 5 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 1 1 4 4 13 13 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 6 6 12 12 17 17 12 12 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 12 12 12 42 43 44 42 43 44 42 43 44 12 13 14 12 13 14 9 22 23 9 22 23 10 24 25 10 24 25 6 15 5 15 5 15 5 15 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 16 17 16 17 18 38 18 38 19 39 19 39 21 40 21 40 21 41 21 41 19 45 19 45 18 45 18 77.8588 -61.589 -172.3838 -64.9699 55.1036 175.0494 65.7221 -174.2043 -54.2586 -178.5854 -58.5119 61.4339 -66.9568 58.0248 -179.6753 160.9629 -74.0554 48.2444 164.0417 43.4184 -75.239 -61.1253 178.2514 59.594 -166.2951 72.7962 -46.3326 59.9757 -60.933 179.9381 -175.8152 -0.8489 -24.599 160.1046 -150.2003 34.5034 93.143 -82.1534 176.0479 -62.2939 56.937 -60.7331 60.9251 -179.844 52.5296 174.1878 -66.5814 -74.9221 46.5324 166.6424 168.8379 -69.7076 50.4024 49.874 171.3285 -68.5614 58.0049 -62.3059 -179.935 178.2588 57.948 -59.6811 -64.375 175.3142 57.6851 -56.4041 -178.8097 64.0384 66.4228 -55.9828 -173.1347 -176.8118 60.7826 -56.3693 -53.9801 66.0825 -176.3537 65.5546 -174.3828 -56.8191 -175.3226 -55.26 62.3037 53.4288 -66.5398 175.9293 174.899 54.9304 -62.6005 -66.3904 173.641 56.1101 -73.3968 104.6208 101.3947 -80.5876 179.2884 0.8825 1.2496 -177.1562 -178.5897 -0.5292 -0.5655 177.495 -0.8636 -179.5144 177.5461 -1.1047 -0.511 178.7661 -178.577 0.7002 -0.2146 -179.2462 178.4255 -0.6062 0.9031 179.9354 -178.3702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.24839999999983 AuxInfo=1/0/N:13,14,20,21,11,18,19,9,10,16,17,7,8,15,12,6,5,4,2,3,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,15.3,17.2,19.1,20.1/rA:45SO1O1NN2CCCCCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s4;s7;s8;s9s10;s5s6;s6;s6;s12;s15;s15;s16;s17;s1;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448236 0.000000 1.448464 2.500738 0.000000 4.597208 5.525512 4.892712 0.000000 1.719098 2.564414 2.571283 2.994429 0.000000 4.136406 4.711050 4.676201 1.504861 2.462010 0.000000 4.877743 5.930662 4.721560 1.500918 3.570576 2.509795 0.000000 6.004685 6.883022 6.371496 1.501215 4.358971 2.507512 2.460159 0.000000 5.690667 6.929456 5.391061 2.483302 4.562513 3.845221 1.538519 2.921235 0.000000 6.698997 7.774921 6.907057 2.483443 5.213938 3.843807 2.920887 1.538848 2.505956 0.000000 6.903075 8.088148 6.786839 2.940783 5.585628 4.390805 2.533491 2.533960 1.532986 1.533151 0.000000 2.720033 3.291040 3.228627 2.469774 1.282418 1.563344 2.948851 3.841789 4.257965 4.930288 5.225443 0.000000 5.263917 5.624787 5.653479 2.544378 3.739039 1.540556 3.056391 3.092278 4.512536 4.537526 4.915940 2.550873 0.000000 4.511039 4.857756 5.427887 2.493474 2.884683 1.540584 3.855094 2.949259 4.963924 4.285232 5.248324 2.488014 2.509710 0.000000 3.197659 3.432778 3.320951 3.575957 2.448848 2.612592 3.573136 4.906679 4.983307 6.029398 6.073061 1.497605 2.796074 3.672597 0.000000 3.806907 3.475087 4.153862 4.688804 3.305159 3.437588 4.871670 5.883323 6.331302 7.153375 7.328292 2.505508 3.301530 4.112332 1.402059 0.000000 3.802431 4.266099 3.353241 3.995964 3.330063 3.467636 3.429493 5.332899 4.692471 6.245749 5.937287 2.514361 3.481646 4.790491 1.400744 2.429295 0.000000 4.802552 4.345303 4.874488 5.853000 4.577414 4.682167 5.794431 7.025954 7.238353 8.275226 8.289686 3.789400 4.261590 5.452169 2.421117 1.397590 2.798786 0.000000 4.799161 4.999252 4.214933 5.316074 4.595754 4.704950 4.651672 6.573582 5.863033 7.506830 7.093361 3.795959 4.403333 5.979633 2.421706 2.801480 1.397217 2.423752 0.000000 1.745613 2.610886 2.609216 5.200539 2.680900 5.041613 5.662043 6.426765 6.129143 6.854418 7.202024 3.945688 6.409462 5.085884 4.793625 5.438972 5.395157 6.512771 6.476239 0.000000 5.230210 5.035662 4.903426 6.114748 5.104882 5.203174 5.703312 7.324553 7.038757 8.429788 8.186685 4.292593 4.731519 6.255757 2.795050 2.423586 2.421692 1.398996 1.398785 6.973027 0.000000 4.077680 5.151148 3.728720 2.139066 3.036896 2.695664 1.114959 3.423745 2.170175 3.922161 3.488922 2.493588 3.320834 4.111509 2.892537 4.277670 2.558634 5.131037 3.822137 5.035003 4.948646 0.000000 5.670959 6.587502 5.464174 2.184595 4.351647 2.861077 1.111367 2.761421 2.182825 3.357645 2.831562 3.470600 2.808094 4.277394 3.752470 4.930216 3.459468 5.680500 4.468324 6.629717 5.485556 1.791190 0.000000 6.714535 7.500454 7.010665 2.182967 5.051933 2.857591 2.758278 1.111473 3.355302 2.183228 2.830402 4.293158 2.847684 3.433658 5.098683 5.980932 5.435551 6.993385 6.534877 7.327739 7.235531 3.774777 2.593945 0.000000 6.150738 6.901212 6.749333 2.135214 4.474614 2.687017 3.419442 1.111204 3.920087 2.171250 3.488291 4.084377 3.371882 2.493801 5.281351 6.088980 5.946502 7.320211 7.202895 6.430209 7.808362 4.255154 3.772741 1.788544 0.000000 5.213450 6.550925 4.936706 2.743433 4.256856 4.090237 2.171899 3.343047 1.109229 2.794209 2.173312 4.275303 5.061828 5.033728 5.169224 6.533742 4.975724 7.523444 6.222191 5.386549 7.391034 2.466413 3.092521 4.045475 4.153880 0.000000 6.181690 7.436161 5.632036 3.441652 5.246932 4.665945 2.174740 3.923136 1.104704 3.475423 2.183214 4.899921 5.150758 5.917403 5.365531 6.733673 4.784869 7.474188 5.785672 6.715514 7.066735 2.499299 2.492659 4.176803 4.967684 1.773672 0.000000 7.734059 8.763218 7.997215 3.441630 6.208291 4.663769 3.922287 2.174720 3.474921 1.104549 2.182741 5.889734 5.188170 4.915606 6.978824 8.031518 7.229473 9.147106 8.453698 7.834861 9.334562 4.969674 4.178724 2.493677 2.501926 3.810094 4.332327 0.000000 6.345248 7.479013 6.624973 2.743437 4.979049 4.089068 3.341798 2.172564 2.792694 1.108916 2.172018 4.974704 5.085332 4.332548 6.227650 7.368826 6.522612 8.570102 7.856421 6.235124 8.783834 4.153877 4.046516 3.093252 2.470426 2.623082 3.808668 1.774475 0.000000 7.580831 8.688720 7.419588 3.405228 6.207286 4.691791 2.840298 2.840752 2.178961 2.179172 1.106071 5.641389 4.867490 5.641096 6.301260 7.494223 6.075732 8.343620 7.100707 8.059034 8.169155 3.849023 2.689294 2.687975 3.847455 3.091280 2.498407 2.497721 3.090322 0.000000 7.575077 8.839714 7.388685 3.925816 6.377469 5.412161 3.493925 3.494510 2.178039 2.178384 1.105504 6.157733 6.014302 6.191610 7.035297 8.328841 6.833158 9.287522 7.977396 7.693864 9.132024 4.325163 3.844699 3.844084 4.325910 2.485244 2.537407 2.537445 2.483991 1.768222 0.000000 5.366188 5.438146 5.877906 3.495849 3.987030 2.196347 4.059266 4.071799 5.551004 5.560536 6.004994 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4.839670 6.065813 4.830453 4.728782 5.084719 4.456873 3.564585 5.904162 6.793947 6.012493 5.382835 6.673614 7.262916 2.602410 3.820981 3.286704 1.776221 1.795170 0.000000 3.376077 2.796886 4.235759 4.899846 3.222330 3.709340 5.760067 5.956219 6.892407 7.076662 7.740188 2.740648 4.469231 3.350668 2.184183 1.094150 3.445136 2.174815 3.920741 5.003170 3.439320 5.316889 6.378731 6.554015 5.694081 6.612878 7.630446 7.913452 6.829330 8.273464 8.590754 4.068772 5.042117 5.326115 4.307907 3.452524 2.584334 0.000000 4.230027 5.251117 3.706968 4.272100 3.607029 3.419631 3.981933 5.560364 5.352657 6.652583 6.511546 2.753760 3.021621 4.624069 2.183209 3.445622 1.095028 3.919092 2.172492 5.648322 3.438616 3.199666 4.015297 5.628579 6.040958 5.620376 5.542362 7.585373 6.935711 6.607211 7.467649 2.983828 2.436882 4.051463 5.305138 5.304096 4.512310 4.352709 0.000000 4.991528 4.287851 5.185133 7.029234 5.357906 5.673171 7.688367 8.116964 8.965763 9.360877 9.915185 4.699243 5.887348 5.439821 3.440748 2.170661 3.919371 1.095105 3.439463 6.823294 2.179789 7.093613 8.111743 8.522518 7.896178 8.788905 9.560231 10.188669 9.225864 10.319158 10.826134 5.122863 6.286808 6.781562 6.213022 5.791701 4.463726 2.494944 5.013923 0.000000 5.588930 6.160232 4.742139 6.613360 5.592369 5.497275 6.468703 7.840845 7.845146 9.051004 8.993535 4.708020 4.897823 6.314742 3.441784 3.922266 2.171423 3.438859 1.095289 7.293005 2.180890 5.682804 6.430170 7.846793 8.160441 8.065969 7.992940 9.944535 9.308240 9.045954 9.961089 4.333357 4.493487 5.854010 6.956008 7.059954 5.808010 5.015538 2.495013 4.347437 0.000000 2.436434 3.054249 3.071894 6.141634 3.823763 6.257317 6.091728 7.361307 6.108072 7.429223 7.350335 4.999121 7.482177 6.800042 5.531202 5.792721 6.221443 6.692142 7.055012 1.098696 7.277005 5.382912 7.111917 8.265356 7.638680 5.211742 6.394419 8.469162 6.781827 8.242937 7.606788 7.844880 7.445332 8.342311 7.840541 6.297139 6.956143 5.585242 6.354821 7.155744 7.751332 0.000000 2.446750 2.984897 3.756616 4.846127 2.871766 5.118109 5.092847 5.890750 5.057878 5.902267 6.073387 4.154246 6.533100 5.468743 5.068743 5.370154 6.035373 6.539761 7.087005 1.097277 7.315742 4.654499 6.193454 6.890624 6.055121 4.094549 5.609971 6.887987 5.151812 7.043425 6.345548 6.996134 6.687459 7.249224 6.438190 4.800936 5.792708 4.960781 6.172834 7.023670 7.912460 1.829029 0.000000 2.450126 3.753120 2.993961 4.746088 2.907204 5.140345 4.449812 5.958794 4.344330 5.937346 5.659532 4.117450 6.308059 5.969260 4.975184 5.650497 5.554633 6.727538 6.638544 1.097639 7.169465 3.781426 5.459776 6.793413 6.427395 3.492694 4.570277 7.008720 5.424291 6.508069 5.935478 6.867938 6.156594 7.084965 6.922878 5.572149 6.348649 5.589971 5.419560 7.412680 7.269470 1.827477 1.822300 0.000000 5.913983 5.793579 5.411173 7.710619 6.269517 6.367591 7.977345 8.892980 9.362191 10.188079 10.443435 5.434194 6.063744 6.635879 3.930607 3.442747 3.440870 2.179534 2.180551 7.799819 1.095504 7.246395 8.143319 9.062559 8.923132 9.389611 9.720348 11.054789 10.265437 10.650589 11.411430 5.236462 6.083876 7.003586 7.323514 7.255909 5.791125 4.343278 4.342156 2.514185 2.513964 8.114869 8.279198 8.121852 0.000000 0.4074632 0.2029169 0.1625162 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= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 79118 LenC2= 14241 LenP2D= 44321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.04D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1279.85920518733 -1279.80080515498 0.058400032352 -1280.25286826195 -0.452063106962 -1277.37295075818 2.879917503761 -1280.39571000702 -3.022759248833 -1280.53748131684 -0.141771309823 -1280.56689425298 -0.029412936139 -1280.57436092490 -0.007466671917 -1280.57514557612 -0.000784651228 -1280.57520434120 -0.000058765076 -1280.57520917575 -0.000004834548 -1280.57506205305 0.000147122693 -1280.57506549091 -0.000003437860 -1280.57506456926 0.000000921658 -1280.57506568888 -0.000001119626 -1280.57506570839 -0.000000019504 -1280.57506570900 -0.000000000617 -1280.57506570941 -0.000000000411 -1280.57506570941 0.000000000008 -1280.57506570936 0.000000000050 -1280.57506571 20 1.276934859823e+03 -6.979037663318e+03 2.432335243924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. -1.33280789e+00 6.67790903e-01 3.07462835e-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 16 8 8 7 7 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 1 -0.095489975 0.004967900 0.043024675 0.153316372 0.025825851 0.107370015 0.017874448 -0.017576755 -0.187898591 -0.004891009 0.007800507 -0.003363815 -0.061268974 0.010516250 0.029062950 -0.000908379 -0.006403632 0.003956544 0.002260794 -0.012766196 0.004471116 0.001794255 -0.010791696 0.006625715 0.002663286 -0.003129449 -0.004378844 -0.003921178 -0.000406352 0.004105594 -0.005127470 -0.002040913 -0.003418319 0.011193583 0.017928293 -0.010352933 0.002062421 0.004928351 -0.002407419 -0.004198184 -0.008657192 0.004228231 -0.003789997 -0.007285910 0.002890793 0.001216756 0.000054437 0.007622432 -0.005212601 -0.002825375 -0.007914836 0.006930877 0.003232836 0.005453868 -0.000450288 -0.000096041 -0.008735948 -0.045260170 -0.060408559 0.029003148 0.008293299 0.005112822 -0.005016215 -0.009255439 0.002452245 0.004200546 -0.000708445 0.004156322 -0.000853938 -0.000247031 0.003767314 -0.002825655 0.000130612 0.000050129 -0.005683131 0.000661677 0.001823778 0.001354261 0.000741295 0.001332427 -0.002031527 -0.001308280 0.002208073 0.000808426 0.001939763 0.001049600 -0.000283513 0.001168992 0.002604414 0.000195193 -0.000825641 -0.000621490 -0.000443852 0.004040381 0.000679812 0.002823681 0.001624856 0.000899697 -0.004379120 -0.006158013 0.001547785 0.002766575 -0.002189096 0.006162442 0.001709806 0.000591609 -0.001557432 -0.001941446 0.005962560 0.001884917 0.001900498 0.000175860 -0.000692244 0.003555762 0.004329449 0.000363839 -0.001596965 0.003391119 0.001440440 0.002414837 0.000140072 -0.000013718 -0.004491214 0.005531336 0.005519920 -0.006510847 0.006736537 0.006943281 -0.000041693 0.002815404 0.008046340 -0.002881092 0.003622558 0.001972937 -0.002093756 0.187898591 0.026734661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1280.66929865640 -1280.66932206903 -0.000023412621 -1280.66931182607 0.000010242961 -1280.66932214795 -0.000010321885 -1280.66932266320 -0.000000515248 -1280.66932266710 -0.000000003901 -1280.66932266990 -0.000000002797 -1280.66932267067 -0.000000000779 -1280.66932267070 -0.000000000020 -1280.66932267074 -0.000000000048 -1280.66932267 10 1.275106947204e+03 -6.883896756113e+03 2.386336129133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.273576 -18.752319 -18.751392 -14.037483 -13.991711 -9.977097 -9.967926 -9.936583 -9.930930 -9.920135 -9.916329 -9.916235 -9.914320 -9.912520 -9.912199 -9.910783 -9.899756 -9.895071 -9.892014 -9.891877 -9.889940 -7.865169 -5.885160 -5.883576 -5.881856 -0.952185 -0.866844 -0.861496 -0.833804 -0.782289 -0.739046 -0.706530 -0.696707 -0.685200 -0.682340 -0.680142 -0.632649 -0.602807 -0.582700 -0.570382 -0.559196 -0.553347 -0.534366 -0.500619 -0.484993 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 0.74111 1.22727 0.97864 1.00491 1.16112 0.58145 1.79574 1.79805 1.79564 0.20992 0.21018 0.20836 0.67510 0.69938 0.69148 0.44377 0.57442 0.25768 1.13287 0.85893 0.97786 1.02159 1.11643 1.21111 0.92959 0.43818 0.50591 0.35194 1.13288 0.85892 0.97917 1.02041 1.15399 1.21292 0.88689 0.45927 0.50625 0.32730 1.15935 0.83090 0.82084 0.79907 0.88608 1.16191 0.97121 0.05042 0.32534 0.10102 1.16039 0.82953 0.92680 0.91220 0.89154 0.95479 0.86970 0.24988 0.10690 0.29954 1.17449 0.81385 0.73648 0.51148 0.78963 0.84597 0.87967 -0.04865 -0.02702 -0.01312 1.17432 0.81418 0.72985 0.64872 0.93033 0.90960 0.79396 0.14040 0.14477 0.07539 1.17432 0.81419 0.72989 0.64412 0.82083 0.88552 0.92521 0.04813 0.16444 0.17065 1.17429 0.81421 0.72347 0.63013 0.85668 0.88760 0.91514 0.05929 0.16273 0.18079 1.17429 0.81421 0.72392 0.62493 0.88285 0.89625 0.87802 0.11119 0.15589 0.12875 1.17430 0.81428 0.72417 0.61381 0.88251 0.90651 0.86496 0.14995 0.18545 0.08764 1.17456 0.81363 0.77565 0.46017 0.92566 0.88836 0.68941 0.13314 -0.04522 0.24709 1.17423 0.81424 0.72248 0.72301 0.93063 0.87054 0.91307 0.23275 0.17425 0.20745 1.17424 0.81420 0.72332 0.72787 0.93264 0.93476 0.84345 0.26538 0.23753 0.13066 1.17432 0.81385 0.74891 0.44407 0.87418 0.82021 0.91766 -0.11843 0.19486 -0.17824 1.17440 0.81398 0.75554 0.54718 0.90032 0.78505 0.92181 0.03213 0.20685 0.21559 1.17439 0.81398 0.75384 0.54918 0.92210 0.77897 0.90895 0.09341 0.20062 0.13931 1.17441 0.81413 0.75612 0.52626 0.91197 0.77743 0.91632 0.08556 0.19753 0.06618 1.17441 0.81413 0.75553 0.52659 0.90145 0.78052 0.92423 0.00086 0.23312 0.12400 1.17431 0.81423 0.73751 0.77565 0.88233 0.83208 0.97398 0.15288 0.17197 0.22217 1.17443 0.81415 0.75671 0.53953 0.92545 0.77545 0.89890 0.14060 0.21497 -0.00888 0.51901 0.25072 0.51233 0.31250 0.51146 0.32074 0.52015 0.25510 0.51143 0.27834 0.51382 0.29563 0.51382 0.29599 0.51196 0.28124 0.51311 0.29845 0.51553 0.26885 0.50918 0.24739 0.51326 0.25893 0.51037 0.25726 0.51124 0.25907 0.50792 0.23892 0.51147 0.23371 0.51299 0.21505 0.51604 0.25397 0.51528 0.25087 0.51566 0.25417 0.50193 0.22519 0.50138 0.22082 0.50179 0.22633 0.51553 0.25306 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 S O O N N 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 H 0.945776 -0.544403 -0.537996 -0.106132 -0.201264 0.337225 -0.361530 -0.377294 -0.404323 -0.390308 -0.403575 -0.062449 -0.762643 -0.784036 0.308598 -0.352847 -0.334749 -0.225888 -0.234835 -0.737105 -0.231302 0.230270 0.175168 0.167800 0.224752 0.210224 0.190548 0.190195 0.206801 0.188442 0.215621 0.243433 0.227816 0.232372 0.229691 0.253165 0.254822 0.271962 0.229999 0.233849 0.230174 0.272882 0.277803 0.271880 0.231413 0.00000 -1.54274446e+00 1.22606484e+00 -3.20535462e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9213 3.1163 -0.0815 5.0094 -134.1455 -128.5518 -134.4280 13.4149 0.2431 0.1851 -1.7704 3.8233 -2.0529 13.4149 0.2431 0.1851 9.1557 -9.1395 -12.0499 -31.6987 75.8270 -1.6614 -6.9562 41.7340 -7.8180 -7.0216 -5690.9047 -2411.8144 -984.8806 291.4713 -37.3506 90.7339 -7.8986 -46.5636 -27.2109 -1500.7992 -1149.1219 -645.7699 -12.5159 -46.1704 93.1620 0 -1280.6693227 4.727E-9 2.505E-5 -1.3162311,2.842515,-1.5262839,9.9736233,0.180711,0.1375863 C01 [X(C16H24N2O2S1)] -1.5427445 1.2260648 -0.0320535 @ -0.000075838 -0.000018554 -0.000018221 0.000030365 -0.000004213 0.000090421 0.000012280 -0.000002823 -0.000049737 -0.000013549 -0.000046806 -0.000008620 -0.000007043 0.000059697 -0.000009691 0.000027826 0.000090515 0.000058064 0.000008733 -0.000004868 -0.000014550 -0.000036649 0.000031755 0.000022514 -0.000000911 0.000009243 -0.000008436 0.000007073 0.000006057 -0.000002555 0.000003803 -0.000006336 -0.000006226 0.000011778 -0.000119571 0.000030157 -0.000010179 -0.000019646 -0.000004142 -0.000011755 -0.000023097 -0.000079339 -0.000009988 0.000054299 -0.000085388 0.000024440 -0.000003548 0.000049085 -0.000011546 -0.000017824 0.000030949 -0.000020803 -0.000009292 0.000026213 0.000027138 0.000007002 -0.000001712 0.000036827 0.000028334 -0.000000040 -0.000002093 0.000005464 -0.000023432 0.000006140 -0.000006839 0.000000055 0.000002589 -0.000008271 -0.000001478 0.000006562 -0.000006162 -0.000008700 0.000000042 -0.000002419 -0.000006108 0.000000701 -0.000000664 0.000005883 0.000005223 -0.000007693 -0.000003723 0.000000253 0.000004262 -0.000000714 -0.000002686 0.000002297 -0.000001699 -0.000003161 -0.000002165 -0.000005886 -0.000001033 -0.000000440 -0.000005633 0.000010816 0.000000424 -0.000010045 0.000004063 0.000007931 -0.000006167 -0.000003313 0.000000402 -0.000002238 -0.000005983 0.000009767 0.000007125 -0.000004655 0.000006067 0.000014818 -0.000000550 0.000003900 0.000006574 -0.000004938 -0.000004790 -0.000005277 0.000000790 -0.000004724 -0.000005737 0.000005753 0.000004745 0.000002165 0.000001189 -0.000005783 -0.000003000 -0.000002237 -0.000004201 0.000010798 -0.000008413 -0.000001566 0.000005706 -0.000002632 0.000000493 0.000011396 0.000005570 -0.000000358 0.000006571 284.24839999999983 AuxInfo=1/0/N:13,14,20,21,11,18,19,9,10,16,17,7,8,15,12,6,5,4,2,3,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,15.3,17.2,19.1,20.1/rA:45SO1O1NN2CCCCCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s4;s7;s8;s9s10;s5s6;s6;s6;s12;s15;s15;s16;s17;s1;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000202863 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H24N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.24839999999983 0 1 AuxInfo=1/0/N:13,14,20,21,11,18,19,9,10,16,17,7,8,15,12,6,5,4,2,3,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,15.3,17.2,19.1,20.1/rA:45SO1O1NN2CCCCCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s4;s7;s8;s9s10;s5s6;s6;s6;s12;s15;s15;s16;s17;s1;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20917.inp" -scrdir="/scratch/" chk=000202863-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202863 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 32 16 16 14 14 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 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 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 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 (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| 0.000213 0.000058 0.065122 0.025765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.898265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1941.7843691946 266 612 266 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 284.24839999999983 AuxInfo=1/0/N:13,14,20,21,11,18,19,9,10,16,17,7,8,15,12,6,5,4,2,3,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,15.3,17.2,19.1,20.1/rA:45SO1O1NN2CCCCCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s4;s7;s8;s9s10;s5s6;s6;s6;s12;s15;s15;s16;s17;s1;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634877 0.000000 1.633014 2.833056 0.000000 4.668787 5.601453 5.442780 0.000000 2.001319 3.013363 3.043817 2.683118 0.000000 4.308344 5.016808 5.023062 1.495670 2.440954 0.000000 4.829353 6.092078 5.228681 1.485953 3.092550 2.508474 0.000000 6.045260 6.843624 6.911786 1.483490 4.056632 2.537386 2.445724 0.000000 5.444129 6.756963 5.920027 2.488981 3.899688 3.837950 1.542167 2.934047 0.000000 6.595073 7.480630 7.506044 2.488143 4.737723 3.861946 2.920630 1.546160 2.528979 0.000000 6.706799 7.860213 7.348561 2.944653 4.993202 4.414823 2.535228 2.551021 1.545085 1.544938 0.000000 2.834612 3.612774 3.516655 2.495198 1.309881 1.573611 3.054406 3.851536 4.275690 4.905233 5.249359 0.000000 5.389927 6.147155 5.737819 2.548371 3.721918 1.559683 3.041086 3.235272 4.538302 4.673499 5.034546 2.597049 0.000000 4.870552 5.098835 5.880586 2.515330 3.177487 1.558535 3.873560 2.949977 4.984048 4.289023 5.268218 2.453552 2.533460 0.000000 3.114392 3.599397 3.356261 3.872359 2.500668 2.653878 4.290453 5.158650 5.617085 6.336019 6.644107 1.503794 3.005822 3.249822 0.000000 3.410680 3.210182 3.858312 4.890205 3.272787 3.596562 5.542429 6.054942 6.801484 7.250881 7.751767 2.530157 4.045396 3.607248 1.419467 0.000000 3.908531 4.627715 3.535608 4.547921 3.491200 3.432810 4.579239 5.840860 5.970486 7.022527 7.088172 2.538661 3.205247 4.330039 1.418586 2.451927 0.000000 4.384958 4.029749 4.458029 6.188931 4.588924 4.835864 6.736891 7.342186 8.052602 8.593461 9.045510 3.826864 4.971152 4.842622 2.451904 1.411931 2.824394 0.000000 4.772703 5.218958 4.171331 5.924483 4.742832 4.719169 5.971886 7.170332 7.364501 8.403598 8.485449 3.832016 4.324520 5.405877 2.451974 2.827192 1.410040 2.444744 0.000000 1.899465 2.848542 2.857902 5.050751 2.828980 5.231813 5.046650 6.263150 5.102253 6.359575 6.322943 4.070082 6.498304 5.816452 4.802910 5.210731 5.568142 6.265623 6.555960 0.000000 4.984500 4.973385 4.602097 6.629472 5.195830 5.300274 6.922811 7.831936 8.301434 9.107150 9.373449 4.338742 5.090894 5.619925 2.835113 2.450291 2.448640 1.412490 1.414372 6.872634 0.000000 4.035149 5.425935 4.218426 2.119822 2.566976 2.639121 1.102892 3.396518 2.176913 3.924843 3.492061 2.596622 3.167339 4.115346 3.672605 4.986070 3.834872 6.108552 5.212320 4.399303 6.207545 0.000000 5.732985 6.996866 5.947319 2.162527 4.024428 2.923063 1.120831 2.723452 2.175587 3.320214 2.799108 3.703360 2.867242 4.312200 4.720198 6.035248 4.753880 7.115959 6.072310 6.090766 7.136489 1.795294 0.000000 6.822742 7.679250 7.518272 2.166895 4.830489 2.944723 2.740781 1.122261 3.361112 2.180081 2.836026 4.402860 3.072858 3.465699 5.541092 6.516676 6.011852 7.701345 7.285177 7.168903 8.041791 3.736608 2.537821 0.000000 6.256555 6.802374 7.291249 2.124507 4.304171 2.708654 3.401254 1.101979 3.926767 2.169835 3.496107 4.045489 3.513664 2.485335 5.278372 5.946098 6.137856 7.234987 7.396935 6.558343 7.878488 4.226730 3.732387 1.794065 0.000000 4.846708 6.111847 5.489701 2.740405 3.487323 4.030073 2.164447 3.340271 1.106734 2.813744 2.183704 4.182740 5.030153 5.025161 5.582707 6.643531 6.107351 7.941594 7.496835 4.221606 8.317619 2.479632 3.084348 4.040976 4.147655 0.000000 5.893630 7.340237 6.104352 3.442211 4.576947 4.658735 2.177584 3.932606 1.107304 3.498660 2.195704 4.952774 5.152977 5.938234 6.161956 7.428751 6.300508 8.597730 7.644344 5.480630 8.696940 2.506260 2.484592 4.173182 4.971434 1.791317 0.000000 7.655040 8.463217 8.598057 3.438354 5.779815 4.689043 3.913817 2.176592 3.498905 1.107513 2.196209 5.869914 5.351703 4.912074 7.261243 8.125120 7.948590 9.453414 9.304931 7.408417 9.985998 4.962880 4.120068 2.472249 2.499672 3.840446 4.355570 0.000000 6.176339 6.951453 7.252270 2.753540 4.456612 4.069233 3.344405 2.167506 2.816848 1.106918 2.180116 4.867403 5.171733 4.317773 6.352507 7.139413 7.198083 8.529991 8.579095 5.745242 9.173030 4.170714 4.019794 3.086859 2.460195 2.649666 3.839554 1.789239 0.000000 7.432158 8.629041 7.930399 3.384645 5.667412 4.724666 2.821038 2.844894 2.179951 2.181825 1.110176 5.713613 5.003924 5.652458 6.999626 8.180195 7.277965 9.404769 8.635146 7.212015 9.610430 3.821767 2.624026 2.674363 3.843050 3.095194 2.497007 2.497935 3.093661 0.000000 7.299017 8.454550 7.966047 3.936774 5.728165 5.428509 3.502634 3.513382 2.195931 2.193077 1.106350 6.153344 6.128664 6.209453 7.581029 8.659199 8.052152 9.976712 9.455301 6.642276 10.336297 4.343471 3.818681 3.849761 4.337232 2.513387 2.562376 2.561641 2.501277 1.781227 0.000000 5.576927 6.124922 5.861270 3.503162 4.149847 2.218147 4.072033 4.189765 5.586005 5.676044 6.120976 2.872378 1.102504 2.733661 2.744148 3.541119 2.871593 4.250450 3.722968 6.930080 4.330402 4.036882 3.928263 4.044732 4.271841 6.002605 6.186999 6.321132 6.104745 6.101314 7.210490 0.000000 5.430456 6.413870 5.493697 2.864731 3.901171 2.227049 2.781088 3.701238 4.296353 4.958486 4.976986 2.884265 1.103263 3.515943 3.201255 4.453309 2.978221 5.275563 4.117205 6.494257 5.141597 2.729332 2.388141 3.443770 4.238371 4.898171 4.690816 5.700731 5.526447 4.843958 6.055080 1.785264 0.000000 6.351159 7.078709 6.783931 2.764875 4.554637 2.178955 3.339244 2.908853 4.690408 4.378160 4.848523 3.540159 1.105503 2.802297 4.071943 5.009547 4.287878 5.926381 5.340369 7.315656 6.072206 3.777689 2.957043 2.433909 3.135951 5.311090 5.341440 4.857274 5.036614 4.661122 5.948576 1.787972 1.785984 0.000000 5.959564 6.191243 6.929555 2.905676 4.197984 2.207983 4.272298 2.808209 5.335683 4.217707 5.330854 3.442167 2.700750 1.103863 4.170126 4.529636 5.093276 5.650454 6.116957 6.832359 6.356294 4.725334 4.506211 3.083594 2.137036 5.526453 6.303786 4.615389 4.414834 5.570441 6.285738 2.913714 3.763899 2.523896 0.000000 4.639026 4.741679 5.886870 2.672550 3.022702 2.197900 4.098754 3.036369 4.935221 4.076675 5.176441 2.755508 3.496424 1.103095 3.756815 3.971048 4.991664 5.295792 6.099136 5.324535 6.228171 4.358627 4.751201 3.831509 2.442227 4.760385 5.962010 4.711915 3.831965 5.749360 5.988412 3.792526 4.379842 3.754604 1.802873 0.000000 4.837528 4.819023 5.778579 3.456876 3.474739 2.197673 4.684247 4.030794 5.898707 5.385989 6.310956 2.582209 2.842362 1.103523 2.851200 2.849750 3.980352 3.958037 4.839671 6.065813 4.830453 4.728782 5.084720 4.456874 3.564585 5.904162 6.793947 6.012493 5.382835 6.673614 7.262917 2.602410 3.820981 3.286705 1.776222 1.795171 0.000000 3.376076 2.796886 4.235759 4.899846 3.222330 3.709340 5.760068 5.956219 6.892407 7.076662 7.740188 2.740648 4.469232 3.350668 2.184183 1.094149 3.445136 2.174815 3.920741 5.003170 3.439320 5.316889 6.378731 6.554015 5.694082 6.612878 7.630446 7.913453 6.829330 8.273463 8.590754 4.068772 5.042117 5.326116 4.307908 3.452524 2.584334 0.000000 4.230027 5.251117 3.706968 4.272100 3.607029 3.419631 3.981933 5.560363 5.352657 6.652583 6.511545 2.753759 3.021621 4.624070 2.183209 3.445623 1.095028 3.919093 2.172492 5.648322 3.438616 3.199665 4.015297 5.628579 6.040958 5.620376 5.542362 7.585373 6.935711 6.607211 7.467649 2.983828 2.436882 4.051463 5.305138 5.304097 4.512310 4.352709 0.000000 4.991527 4.287850 5.185133 7.029234 5.357905 5.673171 7.688367 8.116964 8.965763 9.360876 9.915184 4.699242 5.887349 5.439820 3.440748 2.170661 3.919372 1.095105 3.439463 6.823294 2.179789 7.093613 8.111743 8.522519 7.896177 8.788905 9.560231 10.188669 9.225864 10.319157 10.826134 5.122862 6.286808 6.781562 6.213022 5.791701 4.463725 2.494943 5.013923 0.000000 5.588930 6.160232 4.742140 6.613360 5.592369 5.497274 6.468703 7.840844 7.845146 9.051004 8.993535 4.708020 4.897823 6.314743 3.441784 3.922266 2.171424 3.438859 1.095289 7.293005 2.180890 5.682803 6.430170 7.846793 8.160441 8.065969 7.992941 9.944536 9.308240 9.045954 9.961088 4.333356 4.493487 5.854010 6.956009 7.059954 5.808010 5.015538 2.495013 4.347438 0.000000 2.436435 3.054249 3.071895 6.141634 3.823762 6.257317 6.091728 7.361307 6.108072 7.429223 7.350335 4.999121 7.482177 6.800043 5.531202 5.792722 6.221443 6.692143 7.055012 1.098696 7.277006 5.382913 7.111917 8.265356 7.638681 5.211742 6.394419 8.469163 6.781827 8.242937 7.606788 7.844881 7.445333 8.342311 7.840542 6.297139 6.956143 5.585242 6.354821 7.155743 7.751333 0.000000 2.446751 2.984898 3.756615 4.846127 2.871765 5.118109 5.092848 5.890750 5.057878 5.902267 6.073387 4.154245 6.533100 5.468743 5.068743 5.370153 6.035373 6.539761 7.087005 1.097277 7.315742 4.654499 6.193454 6.890624 6.055121 4.094550 5.609971 6.887988 5.151812 7.043425 6.345548 6.996134 6.687459 7.249224 6.438190 4.800936 5.792707 4.960780 6.172834 7.023669 7.912460 1.829028 0.000000 2.450127 3.753120 2.993960 4.746088 2.907204 5.140345 4.449812 5.958794 4.344330 5.937346 5.659532 4.117450 6.308059 5.969260 4.975184 5.650497 5.554633 6.727538 6.638543 1.097639 7.169465 3.781425 5.459776 6.793413 6.427395 3.492694 4.570277 7.008720 5.424291 6.508068 5.935478 6.867938 6.156594 7.084966 6.922878 5.572149 6.348649 5.589971 5.419561 7.412680 7.269470 1.827478 1.822300 0.000000 5.913982 5.793578 5.411173 7.710619 6.269517 6.367591 7.977345 8.892979 9.362191 10.188079 10.443435 5.434194 6.063744 6.635879 3.930607 3.442747 3.440871 2.179534 2.180551 7.799819 1.095504 7.246395 8.143320 9.062559 8.923132 9.389611 9.720348 11.054789 10.265437 10.650589 11.411430 5.236462 6.083876 7.003586 7.323515 7.255909 5.791125 4.343277 4.342156 2.514185 2.513965 8.114869 8.279197 8.121853 0.000000 C16H24N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:13,14,20,21,11,18,19,9,10,16,17,7,8,15,12,6,5,4,2,3,1/E:(1,2)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,15.3,17.2,19.1,20.1/rA:45SO1O1NN2CCCCCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s4;s7;s8;s9s10;s5s6;s6;s6;s12;s15;s15;s16;s17;s1;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4074632 0.2029169 0.1625162 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= 15931 NPrTT= 79118 LenC2= 14241 LenP2D= 44321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.04D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1279.92134382256 -1280.03531211305 -0.113968290483 -1279.20673347227 0.828578640775 -1279.80627938436 -0.599545912088 -1280.40422518732 -0.597945802965 -1280.40736447287 -0.003139285550 -1280.57054288327 -0.163178410397 -1280.64417297008 -0.073630086808 -1280.66186860270 -0.017695632620 -1280.66846852277 -0.006599920066 -1280.66904035848 -0.000571835713 -1280.66913910688 -0.000098748400 -1280.66915705986 -0.000017952985 -1280.66916120382 -0.000004143952 -1280.66929501063 -0.000133806814 -1280.66929768039 -0.000002669765 -1280.66928871916 0.000008961234 -1280.66929930674 -0.000010587580 -1280.66929980957 -0.000000502831 -1280.66929981358 -0.000000004010 -1280.66929981475 -0.000000001169 -1280.66929981495 -0.000000000201 -1280.66929981500 -0.000000000045 -1280.66929981502 -0.000000000023 -1280.66929982 24 1.275106824630e+03 -6.883896430936e+03 2.386335937296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 6.09D+02 1.11D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 5.30D+02 6.42D+00. 135 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.83D+00 2.72D-01. 135 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 8.39D-04 3.27D-03. 73 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.19D-07 4.68D-05. 7 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.01D-11 2.98D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.16D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 623 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.207 4.808 219.750 0.968 4.668 186.837 501.235 -22.505 388.045 0.367 23.426 433.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7741.800S Tue Nov 7 08:19:14 2017 -88.27358 -18.75231 -18.75139 -14.03750 -13.99169 -9.97711 -9.96793 -9.93658 -9.93094 -9.92013 -9.91634 -9.91623 -9.91434 -9.91252 -9.91220 -9.91079 -9.89976 -9.89507 -9.89201 -9.89188 -9.88994 -7.86517 -5.88516 -5.88358 -5.88186 -0.95218 -0.86685 -0.86149 -0.83380 -0.78229 -0.73905 -0.70653 -0.69671 -0.68520 -0.68234 -0.68014 -0.63265 -0.60281 -0.58270 -0.57039 -0.55919 -0.55335 -0.53437 -0.50062 -0.48499 -0.46716 -0.45159 -0.43383 -0.42578 -0.41655 -0.41411 -0.41200 -0.40771 -0.40199 -0.39547 -0.38604 -0.38425 -0.38103 -0.37986 -0.37421 -0.36808 -0.35486 -0.34966 -0.33959 -0.33455 -0.33217 -0.32784 -0.32281 -0.31917 -0.30782 -0.29894 -0.29368 -0.29120 -0.28317 -0.27462 -0.27031 -0.23888 -0.23448 -0.22597 -0.22355 -0.22183 -0.21333 -0.16441 -0.09986 -0.07973 -0.04631 -0.04301 -0.02457 0.00036 0.03951 0.06476 0.07993 0.08539 0.09018 0.09341 0.09499 0.09884 0.10591 0.10910 0.11135 0.11901 0.12784 0.13088 0.13299 0.13838 0.14037 0.14219 0.14821 0.15592 0.15924 0.16265 0.16400 0.16790 0.17427 0.17497 0.18358 0.18880 0.19353 0.20403 0.20545 0.20865 0.21522 0.21793 0.22374 0.22720 0.23496 0.24111 0.24252 0.24664 0.24905 0.25024 0.26807 0.27171 0.27350 0.28376 0.29412 0.29959 0.30669 0.31766 0.32409 0.32616 0.33090 0.34092 0.34641 0.35038 0.35332 0.35674 0.36477 0.37460 0.37990 0.38487 0.38606 0.40151 0.40659 0.40945 0.41787 0.42227 0.42859 0.43906 0.44006 0.45040 0.45923 0.46470 0.47359 0.48637 0.49713 0.50505 0.50651 0.51929 0.52398 0.53160 0.55851 0.56658 0.57724 0.58754 0.59479 0.60890 0.61617 0.63128 0.63941 0.64685 0.65957 0.66741 0.68124 0.69298 0.73103 0.73644 0.75691 0.76627 0.77641 0.77791 0.81144 0.82213 0.84080 0.85976 0.86496 0.87837 0.89087 0.90601 0.91790 0.92581 0.92832 0.95126 0.96966 0.97313 0.97386 0.99022 1.02011 1.03358 1.03967 1.04774 1.06181 1.06561 1.08573 1.08819 1.09533 1.10931 1.11365 1.12854 1.14546 1.14741 1.15829 1.17032 1.17951 1.19720 1.20170 1.22803 1.23680 1.24522 1.26704 1.27318 1.32956 1.34337 1.35820 1.39343 1.40103 1.44051 1.48149 1.52835 1.56640 1.59791 5.08542 5.09607 5.19274 7.29721 22.33364 22.47938 22.52367 22.53077 22.55040 22.58419 22.58565 22.61291 22.62498 22.63086 22.66373 22.67214 22.67657 22.68217 22.68860 22.77804 31.51797 31.57892 41.41811 41.44970 191.52167 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 S O O N N 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 H 0.945785 -0.544370 -0.537990 -0.106187 -0.201136 0.337528 -0.361512 -0.377353 -0.404380 -0.390186 -0.403559 -0.062711 -0.762668 -0.784053 0.308241 -0.352735 -0.334640 -0.225830 -0.234807 -0.737170 -0.231286 0.230270 0.175156 0.167760 0.224753 0.210252 0.190540 0.190171 0.206770 0.188445 0.215613 0.243462 0.227788 0.232331 0.229694 0.253182 0.254835 0.272010 0.229964 0.233843 0.230170 0.272895 0.277810 0.271889 0.231416 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 S O O N N C C C C C C C C C C C C C C C C 0.945785 -0.544370 -0.537990 -0.106187 -0.201136 0.337528 0.043915 0.015160 -0.003589 0.006755 0.000500 -0.062711 -0.059087 -0.046342 0.308241 -0.080726 -0.104676 0.008013 -0.004637 0.085423 0.000130 0.00000 1.62339798e+00 -1.11712408e+00 -3.54604450e-02 2.69207219e+02 4.80815953e+00 2.19749690e+02 9.68415529e-01 4.66823379e+00 1.86836736e+02 -12.7408 -8.6538 -2.2671 -0.0021 -0.0020 -0.0013 10.7057 32.5687 39.0662 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.4763 32.4730 38.7449 43.7913 55.3332 65.4433 87.9490 112.3603 133.1413 142.3493 174.3420 176.1091 192.8872 219.2755 221.4161 244.8515 248.4946 256.9876 271.9392 291.3910 307.6666 317.2833 321.5521 330.0403 350.1302 380.1500 396.3371 418.1392 437.3891 443.4225 443.8948 460.8978 517.9130 575.5227 601.4229 610.9048 618.6079 683.6768 699.1267 704.2687 724.9434 768.7294 803.2813 805.5944 840.0615 850.7512 853.2024 881.7359 888.4585 912.3888 914.8219 918.4618 945.2377 955.8680 966.7115 976.8419 986.2365 988.4661 991.8419 998.7993 1016.6154 1029.3384 1034.0255 1073.0358 1077.8152 1084.9707 1120.9635 1134.3583 1145.9115 1148.0343 1168.1352 1175.7082 1189.0681 1195.7735 1212.5429 1238.3611 1259.5679 1271.9886 1300.6749 1310.4318 1319.4067 1331.5085 1338.0134 1347.5258 1349.8625 1370.0615 1371.1439 1376.3724 1389.0470 1415.3793 1416.0215 1430.1512 1446.9309 1457.8761 1458.1398 1462.3318 1464.2271 1466.7030 1473.6901 1474.3935 1483.7994 1489.1148 1535.6766 1582.6225 1606.6638 2826.7630 2846.0188 2964.3536 2985.9460 2986.7059 2989.7737 2992.1488 3032.8559 3039.3909 3046.4009 3054.3644 3057.6338 3067.0263 3081.1586 3088.4247 3100.0014 3105.5463 3130.0038 3138.9255 3150.7613 3161.1876 3172.6314 3186.8506 3193.8954 3.9315 5.7403 3.9685 3.9297 5.0174 4.3019 4.0979 3.8198 6.7404 4.1859 3.5813 1.0589 3.9160 2.5029 3.6489 2.3610 1.9077 1.9392 2.4199 1.4937 2.5003 1.9009 6.0179 3.0858 4.5684 2.1553 2.8589 3.8164 5.8258 2.9476 3.1684 2.5507 2.4211 3.9177 6.4447 6.3202 3.5190 3.9667 3.3753 2.1426 3.4997 2.1325 11.7480 1.4765 2.7953 1.2547 1.4771 2.7956 3.5234 1.8045 1.7123 2.0573 2.2203 1.3319 2.3233 1.4140 1.4992 3.5204 1.3034 1.4083 1.7373 2.2049 2.2757 1.7891 1.7371 1.6280 2.9826 2.1046 2.3175 1.2860 2.1906 1.0592 2.6503 1.1343 3.6776 2.5015 1.2778 1.1716 1.4266 1.1388 1.3673 1.2787 1.4171 1.4374 1.4285 1.2416 6.1814 1.3204 1.1989 1.0526 1.0516 2.2223 1.0911 1.0897 1.0851 1.0824 1.1006 1.0727 1.2600 1.5493 1.0534 1.0706 10.3123 5.8788 6.0143 1.0714 1.0706 1.0630 1.0607 1.0608 1.0356 1.0351 1.0964 1.0250 1.1026 1.0986 1.0917 1.0887 1.0987 1.0975 1.1003 1.1012 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