Gaussian 09 GINC-KIMIK2026 CBGUSER 000099825 EM64L-G09RevD.01 27-Jun-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 312.1955999999998 0 1 AuxInfo=1/0/N:17,18,15,13,11,9,10,12,14,24,21,22,16,23,19,20,5,6,8,7,3,4,1,2/E:(21,22)(23,24)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:48O1O1O1O1N2NNNCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s12;s13;s5s14;s15;s16;s6;s7s19;s19;s20;s8s22;s21s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s6;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6047.inp" -scrdir="/scratch/" chk=000099825.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099825 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 24 7 7 8 8 6 16 19 45 20 23 10 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 17 37 38 18 39 40 41 42 43 44 20 21 22 24 46 23 47 24 48 1.2533 1.2533 1.2549 1.2548 1.3455 1.2988 1.4046 1.0119 1.423 1.4199 1.5305 1.5303 1.0967 1.0966 1.5289 1.0967 1.0968 1.5315 1.0971 1.0971 1.5261 1.0972 1.0973 1.5292 1.0972 1.0972 1.5178 1.0964 1.0952 1.5212 1.0961 1.096 1.5111 1.0947 1.0947 1.0945 1.0934 1.0931 1.0935 1.3948 1.3948 1.3949 1.3948 1.0866 1.3948 1.0883 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 19 1 1 2 3 3 4 10 10 10 11 11 25 9 9 9 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 13 13 13 17 17 37 5 5 14 15 15 15 39 39 40 16 16 16 42 42 43 6 6 20 7 7 19 19 19 24 20 20 23 8 8 22 21 21 23 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 19 45 45 2 20 20 4 23 23 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 14 18 18 39 40 41 40 41 41 42 43 44 43 44 44 20 21 21 19 22 22 24 46 46 23 47 47 22 24 24 23 48 48 117.3952 120.4919 121.2755 118.2304 122.2746 118.8581 118.8672 122.0291 118.9804 118.9906 111.214 109.6401 109.7344 109.398 109.5708 107.1954 111.3078 109.6771 109.4768 109.4511 109.6613 107.1747 113.4076 109.3166 109.179 108.9198 109.0464 106.7566 111.3476 109.8201 109.6949 109.7687 109.578 106.512 113.4337 109.0223 108.9501 109.2926 109.1952 106.7287 110.2974 110.1428 111.0176 108.6522 109.2895 107.3636 111.3518 109.7892 109.7766 109.245 109.3127 107.2732 117.3503 125.1786 117.4505 111.0051 111.0076 110.2344 108.3243 108.0884 108.0752 109.7636 110.6944 109.6939 108.4591 109.8889 108.3142 121.0887 118.9056 120.0057 121.1499 118.8562 119.9939 119.9973 122.2444 117.7583 120.0025 118.822 121.1755 120.035 119.9636 120.0015 119.9991 117.9955 122.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 6 6 5 5 45 45 1 1 2 2 3 3 4 4 11 11 11 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 35 35 36 36 13 13 13 37 37 37 38 38 38 5 5 5 14 14 14 6 6 21 21 6 6 20 20 7 7 19 19 19 19 46 46 20 20 47 47 8 8 22 22 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 16 16 19 19 19 19 20 20 20 20 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 24 19 45 14 18 20 21 20 21 19 22 19 22 22 24 22 24 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 5 18 5 18 5 18 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 7 22 7 22 24 46 24 46 23 47 23 47 23 48 23 48 8 24 8 24 21 48 21 48 -179.9944 -0.5452 178.7499 0.4462 178.9875 -1.0117 -0.4782 179.5226 -89.9826 90.0254 89.995 -89.997 -179.993 0.0071 -0.0293 179.9708 178.4525 57.1818 -60.1475 57.3347 -63.936 178.7347 -60.1493 178.58 61.2507 -179.0485 -57.3035 59.1439 -57.7889 63.9561 -179.5965 59.4577 -178.7974 -62.3499 178.6602 -59.5454 57.1916 -59.9373 61.8571 178.5942 57.3678 179.1622 -64.1008 -178.9902 58.9824 -57.14 59.0436 -62.9838 -179.1062 -57.1086 -179.136 64.7416 -178.376 61.6983 -57.0826 59.7998 -60.1259 -178.9068 -56.8394 -176.765 64.454 179.4761 58.3604 -59.3314 -58.647 -179.7627 62.5455 57.7627 -63.353 178.9552 -86.5751 91.8625 34.2461 -147.3163 151.1087 -30.4537 60.2411 -60.3031 179.9765 -178.3256 61.1302 -58.5902 -61.222 178.2339 58.5135 -60.6016 179.7035 60.2326 121.0962 1.4013 -118.0696 -0.0013 179.9906 179.9979 -0.0102 179.9952 -0.0305 -0.0041 179.9702 -179.9892 -0.0073 0.0186 -179.9994 0.0099 179.9956 -179.9655 0.0201 179.9873 -0.0128 0.0057 -179.9944 179.9984 0.0134 -0.0014 -179.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 13119 LenP2D= 39995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.29D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00276 0.00345 0.00366 0.00377 0.00391 0.00438 0.00481 0.00519 0.00773 0.01387 0.01535 0.01748 0.01889 0.01937 0.01996 0.02039 0.02088 0.02146 0.02156 0.02158 0.02164 0.02333 0.03456 0.03468 0.03484 0.03536 0.03575 0.03686 0.04026 0.04071 0.04485 0.04798 0.04814 0.04836 0.04842 0.04852 0.04966 0.05329 0.05539 0.05610 0.07012 0.07098 0.08095 0.08415 0.08424 0.08427 0.08443 0.08458 0.08470 0.08998 0.09885 0.12185 0.12248 0.12272 0.12285 0.12292 0.12312 0.12880 0.14772 0.15196 0.15954 0.15994 0.15998 0.16013 0.16033 0.16042 0.16111 0.16529 0.19604 0.20771 0.21788 0.21902 0.21915 0.22032 0.22353 0.22471 0.22530 0.23377 0.24256 0.24476 0.24997 0.25011 0.25111 0.25249 0.25348 0.25676 0.27153 0.28671 0.29301 0.29403 0.29480 0.29511 0.29901 0.30231 0.30958 0.31771 0.33666 0.33959 0.33984 0.33998 0.34006 0.34008 0.34028 0.34040 0.34049 0.34064 0.34096 0.34105 0.34128 0.34231 0.34268 0.34295 0.34347 0.34388 0.34445 0.34701 0.34997 0.35142 0.35198 0.35869 0.38215 0.40351 0.42029 0.42618 0.44360 0.45637 0.45862 0.46368 0.46373 0.48104 0.56515 0.73768 0.75755 0.77378 0.81423 0.81519 0.96058 RFO step: Lambda=-1.20909968D-07. 1 2 0.00103333 0.00000040 0.00000021 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.43191 2.49064 2.44694 2.44297 2.64429 2.49911 2.59649 1.96523 2.76081 2.78336 2.92016 2.92068 2.09744 2.09797 2.91995 2.09703 2.09810 2.92038 2.09795 2.09816 2.94026 2.09367 2.09607 2.92117 2.09805 2.09817 2.85745 2.08732 2.09757 2.91781 2.09630 2.09619 2.87071 2.09087 2.09095 2.08912 2.09391 2.07960 2.09445 2.73445 2.71251 2.66871 2.62853 2.06222 2.64351 2.06529 2.69284 2.06562 2.03035 2.09052 2.17980 2.01286 2.12822 2.08679 2.06818 2.16603 2.05261 2.06454 1.97440 1.90846 1.90833 1.90739 1.90657 1.85488 1.97393 1.90769 1.90750 1.90769 1.90785 1.85545 1.97827 1.90716 1.90736 1.90634 1.90634 1.85427 1.95686 1.91495 1.90575 1.90180 1.92039 1.86166 1.97693 1.90863 1.90864 1.90583 1.90561 1.85417 1.97493 1.91158 1.89375 1.89727 1.90444 1.87958 1.97220 1.90522 1.90521 1.91181 1.91121 1.85445 2.02979 2.17225 2.08111 1.93698 1.93772 1.94630 1.87797 1.88098 1.88108 1.94678 1.93405 1.95153 1.88144 1.86767 1.87890 2.12331 2.10803 2.05185 2.13185 2.03749 2.11385 2.11579 2.04541 2.12199 2.07803 2.09437 2.11078 2.07988 2.08431 2.11900 2.08786 2.12016 2.07517 3.10789 -0.03855 3.12315 -0.01091 -3.14005 -0.00007 0.00594 -3.13727 3.13962 -0.00032 -0.00180 3.14144 3.14037 -0.00040 -0.00082 3.14159 3.14060 1.01104 -1.01296 1.01054 -1.11902 3.14017 -1.01367 3.13996 1.11596 3.13838 -1.01439 1.00783 -1.01415 1.11627 3.13849 1.00848 3.13890 -1.12207 3.14052 -1.02695 1.00762 -1.01311 1.10261 3.13718 1.01109 3.12681 -1.12181 3.14132 1.01142 -1.01222 1.01045 -1.11945 3.14009 -1.01074 -3.14065 1.11890 -3.10297 1.06052 -0.98680 1.05694 -1.06275 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0.00051 0.00045 0.00039 0.00013 0.00007 0.00015 0.00004 -0.00002 0.00005 0.00003 -0.00002 0.00005 0.00031 0.00034 0.00037 0.00038 0.00040 0.00043 0.00041 0.00044 0.00047 -0.00045 -0.00048 -0.00051 -0.00040 -0.00044 -0.00047 -0.00047 -0.00051 -0.00054 0.00028 0.00020 0.00027 0.00024 0.00017 0.00024 0.00021 0.00013 0.00020 -0.00025 -0.00082 -0.00023 -0.00080 -0.00014 -0.00070 0.00026 0.00026 0.00026 0.00032 0.00032 0.00032 0.00025 0.00025 0.00025 -0.00008 -0.00008 -0.00004 0.00053 0.00053 0.00057 -0.00016 -0.00025 0.00009 0.00000 0.00005 0.00011 -0.00021 -0.00014 0.00007 0.00001 0.00016 0.00010 0.00025 0.00017 0.00017 0.00010 -0.00013 -0.00013 -0.00007 -0.00006 -0.00007 0.00000 -0.00008 0.00000 0.00003 0.00037 0.00002 -0.00004 0.00014 -0.00001 -0.00006 0.00010 -0.00036 0.00005 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00004 0.00008 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00007 0.00002 0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00010 0.00011 -0.00008 0.00000 -0.00013 0.00002 0.00011 0.00000 -0.00010 0.00013 0.00004 -0.00017 -0.00015 0.00010 0.00005 0.00007 -0.00004 -0.00003 -0.00008 0.00000 0.00004 0.00002 0.00005 -0.00002 0.00005 -0.00003 0.00000 -0.00005 0.00004 -0.00001 0.00012 -0.00006 -0.00001 -0.00005 0.00003 -0.00006 -0.00009 0.00002 0.00001 0.00001 -0.00001 0.00008 -0.00007 0.00001 0.00007 0.00002 0.00003 -0.00006 -0.00005 -0.00001 -0.00011 0.00004 0.00004 0.00010 0.00014 -0.00002 -0.00002 0.00000 -0.00004 -0.00007 -0.00002 0.00008 -0.00006 0.00007 0.00004 -0.00002 -0.00005 -0.00003 -0.00002 0.00004 -0.00005 0.00002 0.00003 -0.00001 -0.00003 -0.00011 0.00007 0.00004 0.00004 0.00005 -0.00009 0.00000 -0.00012 0.00012 0.00005 -0.00014 0.00009 0.00002 -0.00005 0.00003 -0.00003 0.00011 -0.00008 -0.00016 0.00057 0.00017 0.00047 0.00048 0.00026 -0.00018 -0.00040 0.00009 0.00026 -0.00004 0.00013 0.00068 0.00069 0.00066 0.00067 0.00028 0.00033 0.00036 0.00031 0.00036 0.00039 0.00032 0.00037 0.00040 0.00029 0.00027 0.00017 0.00025 0.00023 0.00013 0.00026 0.00024 0.00014 -0.00015 -0.00019 -0.00008 -0.00019 -0.00023 -0.00012 -0.00021 -0.00024 -0.00013 0.00050 0.00052 0.00055 0.00053 0.00054 0.00057 0.00060 0.00062 0.00065 -0.00038 -0.00039 -0.00044 -0.00035 -0.00036 -0.00040 -0.00043 -0.00045 -0.00049 0.00012 0.00004 0.00015 0.00010 0.00002 0.00012 0.00006 -0.00003 0.00008 -0.00045 -0.00074 -0.00046 -0.00075 -0.00030 -0.00059 0.00031 0.00030 0.00031 0.00038 0.00037 0.00038 0.00028 0.00026 0.00028 0.00018 0.00015 0.00020 0.00049 0.00046 0.00051 0.00000 -0.00017 0.00021 0.00003 -0.00005 0.00000 -0.00025 -0.00021 0.00001 -0.00003 0.00019 0.00014 0.00025 0.00021 0.00020 0.00016 -0.00018 -0.00019 -0.00014 -0.00015 -0.00003 0.00001 -0.00002 0.00002 2.43194 2.49100 2.44696 2.44293 2.64444 2.49910 2.59643 1.96534 2.76045 2.78341 2.92019 2.92064 2.09745 2.09798 2.91993 2.09703 2.09813 2.92035 2.09797 2.09820 2.94034 2.09366 2.09607 2.92114 2.09806 2.09819 2.85747 2.08732 2.09756 2.91774 2.09633 2.09621 2.87067 2.09088 2.09097 2.08914 2.09390 2.07961 2.09446 2.73447 2.71261 2.66882 2.62845 2.06221 2.64338 2.06531 2.69295 2.06562 2.03025 2.09065 2.17984 2.01269 2.12807 2.08689 2.06823 2.16610 2.05257 2.06451 1.97432 1.90846 1.90836 1.90741 1.90662 1.85485 1.97397 1.90766 1.90750 1.90764 1.90789 1.85544 1.97839 1.90710 1.90735 1.90630 1.90637 1.85422 1.95677 1.91497 1.90576 1.90181 1.92038 1.86174 1.97685 1.90864 1.90871 1.90585 1.90565 1.85411 1.97488 1.91158 1.89364 1.89730 1.90448 1.87967 1.97234 1.90520 1.90519 1.91181 1.91117 1.85438 2.02977 2.17234 2.08105 1.93704 1.93776 1.94629 1.87793 1.88095 1.88106 1.94682 1.93399 1.95155 1.88147 1.86766 1.87888 2.12320 2.10809 2.05189 2.13190 2.03754 2.11375 2.11579 2.04528 2.12211 2.07808 2.09423 2.11088 2.07989 2.08426 2.11903 2.08783 2.12027 2.07509 3.10773 -0.03797 3.12332 -0.01044 -3.13957 0.00019 0.00575 -3.13767 3.13971 -0.00006 -0.00185 3.14157 3.14105 0.00029 -0.00016 -3.14093 3.14088 1.01137 -1.01260 1.01085 -1.11866 3.14056 -1.01335 3.14032 1.11636 3.13867 -1.01412 1.00800 -1.01390 1.11650 3.13861 1.00874 3.13914 -1.12193 3.14037 -1.02713 1.00755 -1.01330 1.10239 3.13707 1.01088 3.12656 -1.12194 -3.14136 1.01194 -1.01167 1.01098 -1.11891 3.14067 -1.01014 -3.14003 1.11955 -3.10335 1.06013 -0.98724 1.05660 -1.06311 -3.11048 -0.97887 -3.09857 1.13724 -3.14095 1.01025 -1.00981 -1.00951 -3.14149 1.12164 1.01084 -1.12114 -3.14120 -1.96887 1.16532 0.15885 -2.99015 2.20434 -0.94466 1.04401 -1.04384 3.14137 -3.11090 1.08443 -1.01355 -1.08378 3.11155 1.01357 -0.97887 -3.07518 1.11183 2.17078 0.07447 -2.02171 -0.00267 3.13701 3.14069 -0.00281 -3.13806 0.00286 0.00177 -3.14049 3.14138 0.00027 0.00159 -3.13952 0.00044 3.14103 -3.14045 0.00014 -3.14002 0.00073 0.00108 -3.14135 3.13899 -0.00163 -0.00176 3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000018 0.003382 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.408266e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 24 7 7 8 8 6 16 19 45 20 23 10 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 17 37 38 18 39 40 41 42 43 44 20 21 22 24 46 23 47 24 48 1.2869 1.318 1.2949 1.2928 1.3993 1.3225 1.374 1.04 1.461 1.4729 1.5453 1.5456 1.1099 1.1102 1.5452 1.1097 1.1103 1.5454 1.1102 1.1103 1.5559 1.1079 1.1092 1.5458 1.1102 1.1103 1.5121 1.1046 1.11 1.544 1.1093 1.1093 1.5191 1.1064 1.1065 1.1055 1.108 1.1005 1.1083 1.447 1.4354 1.4122 1.391 1.0913 1.3989 1.0929 1.425 1.0931 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 19 1 1 2 3 3 4 10 10 10 11 11 25 9 9 9 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 13 13 13 17 17 37 5 5 14 15 15 15 39 39 40 16 16 16 42 42 43 6 6 20 7 7 19 19 19 24 20 20 23 8 8 22 21 21 23 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 19 45 45 2 20 20 4 23 23 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 14 18 18 39 40 41 40 41 41 42 43 44 43 44 44 20 21 21 19 22 22 24 46 46 23 47 47 22 24 24 23 48 48 116.3302 119.7779 124.8934 115.3282 121.9382 119.564 118.4978 124.1045 117.606 118.2895 113.125 109.3466 109.339 109.2852 109.2385 106.2767 113.0976 109.3024 109.2916 109.3023 109.3115 106.3094 113.3465 109.2723 109.2837 109.2255 109.225 106.2421 112.1198 109.7188 109.1915 108.9652 110.0303 106.6653 113.2695 109.3565 109.3573 109.196 109.1837 106.2363 113.1553 109.5256 108.504 108.7054 109.1165 107.6917 112.999 109.1611 109.1607 109.5387 109.5043 106.2523 116.2986 124.4609 119.2391 110.9807 111.023 111.515 107.6 107.7721 107.7781 111.5424 110.8128 111.8142 107.7987 107.0098 107.6533 121.6568 120.781 117.5621 122.1462 116.7393 121.1144 121.2259 117.1931 121.5809 119.0622 119.9988 120.939 119.1681 119.4223 121.4096 119.6256 121.4761 118.8983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 6 6 5 5 45 45 1 1 2 2 3 3 4 4 11 11 11 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 35 35 36 36 13 13 13 37 37 37 38 38 38 5 5 5 14 14 14 6 6 21 21 6 6 20 20 7 7 19 19 19 19 46 46 20 20 47 47 8 8 22 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 16 16 19 19 19 19 20 20 20 20 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 19 45 14 18 20 21 20 21 19 22 19 22 22 24 22 24 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 5 18 5 18 5 18 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 7 22 7 22 24 46 24 46 23 47 23 47 23 48 23 48 8 24 8 24 21 48 21 178.0689 -2.2085 178.9431 -0.6252 -179.9114 -0.0041 0.3403 -179.7523 179.8871 -0.0182 -0.1033 179.9914 179.9302 -0.0231 -0.047 -180.0003 179.9431 57.9283 -58.0383 57.8997 -64.115 179.9184 -58.079 179.9063 63.9397 179.816 -58.1202 57.7444 -58.1064 63.9574 179.8221 57.7817 179.8455 -64.2898 179.9385 -58.8397 57.7327 -58.0467 63.1751 179.7474 57.931 179.1528 -64.2749 -180.0154 57.95 -57.9961 57.8948 -64.1398 179.9141 -57.9112 -179.9458 64.1081 -177.7871 60.7635 -56.5397 60.5584 -60.8911 -178.1942 -56.0601 -177.5096 65.1872 -179.9704 57.8808 -57.8659 -57.8462 -179.995 64.2582 57.9135 -64.2353 -179.9821 -112.782 66.8101 9.1281 -171.2798 126.3169 -54.0911 59.7997 -59.8248 179.9693 -178.2633 62.1122 -58.0938 -62.1118 178.2637 58.0577 -56.0952 -176.203 63.6914 124.3483 4.2405 -115.8651 -0.1535 179.7477 179.9362 -0.1626 -179.7952 0.1638 0.1159 -179.9252 179.9867 0.0173 0.0804 -179.889 0.0109 179.9556 -179.9462 -0.0015 -179.8992 0.0531 0.0699 -179.9779 179.8526 -0.0935 -0.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:17,18,15,13,11,9,10,12,14,24,21,22,16,23,19,20,5,6,8,7,3,4,1,2/E:(21,22)(23,24)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:48O1O1O1O1N2NNNCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s12;s13;s5s14;s15;s16;s6;s7s19;s19;s20;s8s22;s21s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s6;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195241 0.000000 6.623360 6.623565 0.000000 5.547686 5.547872 2.195327 0.000000 4.672939 4.682794 6.882466 7.255845 0.000000 3.395612 3.395830 6.312913 6.323267 1.345519 0.000000 1.253316 1.253299 5.977152 4.995910 4.201615 2.856215 0.000000 5.503136 5.503211 1.254853 1.254830 6.387767 5.613938 4.864087 0.000000 9.346355 10.038668 11.140735 12.025473 5.620497 6.774980 9.383420 11.011211 0.000000 8.677575 9.074106 10.498222 11.349925 4.556342 5.807075 8.551888 10.327482 1.530520 0.000000 10.857151 11.473788 12.312282 13.339268 6.962120 8.179039 10.852395 12.277449 1.530254 2.525697 0.000000 7.150785 7.603211 9.412040 10.071604 3.189424 4.361688 7.051076 9.116070 2.526012 1.528923 3.885252 0.000000 11.721535 12.548389 13.134043 14.177347 8.136107 9.280047 11.834268 13.132230 2.559146 3.907771 1.531497 5.084520 0.000000 6.744504 6.768105 9.029522 9.613624 2.408680 3.647455 6.423362 8.677010 3.883192 2.523004 5.048698 1.526150 6.396703 0.000000 13.208680 13.960424 14.382467 15.528652 9.469358 10.663186 13.279947 14.448735 3.928124 5.084155 2.558672 6.411416 1.529230 7.607091 0.000000 5.270192 5.278481 8.179900 8.484943 1.298779 2.259516 4.939257 7.659613 5.023392 3.861981 6.347368 2.497958 7.582241 1.517767 8.892750 0.000000 14.112577 15.030862 15.271945 16.414240 10.635309 11.768258 14.278619 15.357519 5.078100 6.392337 3.900155 7.603740 2.519261 8.900631 1.521231 10.101409 0.000000 4.971527 4.974576 9.087528 9.061789 2.496358 2.788802 4.809582 8.400002 5.769849 4.711541 7.104561 3.391199 8.281763 2.588765 9.604126 1.511133 10.770308 0.000000 3.191931 3.192124 4.940655 4.941565 2.387706 1.404569 2.454371 4.209565 7.682808 6.799010 9.066441 5.409262 10.102847 4.795651 11.484256 3.555173 12.540708 4.191170 0.000000 2.305956 2.306049 4.721517 4.122594 3.663693 2.437518 1.423036 3.714448 8.922367 8.091609 10.346316 6.652018 11.331527 6.054044 12.746922 4.696942 13.754984 5.008541 1.394800 0.000000 4.442526 4.442737 4.120945 4.721543 2.762301 2.410895 3.726187 3.713842 7.555125 6.709903 8.836549 5.489210 9.852701 4.969076 11.170826 4.060607 12.222919 5.062031 1.394850 2.415977 0.000000 3.161460 3.161353 3.570068 2.728454 4.803546 3.708142 2.426271 2.438079 9.912075 9.138953 11.303972 7.753198 12.237311 7.211075 13.637574 5.944226 14.603604 6.376913 2.415887 1.394911 2.789673 0.000000 4.420565 4.420650 2.305972 2.306073 5.000334 4.194023 3.707662 1.419942 9.813425 9.072864 11.120430 7.809182 12.031604 7.327578 13.374692 6.259651 14.331607 6.980200 2.789623 2.415970 2.415938 1.394776 0.000000 4.940880 4.941092 2.726833 3.569605 4.157120 3.690675 4.212585 2.437264 8.701650 7.941547 9.940644 6.781826 10.882162 6.327692 12.177204 5.455351 13.170501 6.418969 2.415918 2.789738 1.394850 2.415903 1.394848 0.000000 9.072422 9.895943 10.462859 11.419112 5.501163 6.598650 9.134115 10.392174 1.096676 2.161829 2.158501 2.744665 2.785674 4.172878 4.218672 5.141662 5.197616 6.029923 7.344856 8.568203 7.100005 9.452376 9.263374 8.145025 0.000000 9.192123 10.013360 11.597361 12.312794 5.859408 6.899301 9.354875 11.368708 1.096629 2.162996 2.160675 2.768498 2.801266 4.175193 4.219779 5.142190 5.201947 5.623590 7.891156 9.042948 7.935905 10.099076 10.134050 9.121005 1.765326 0.000000 9.059493 9.313263 10.191159 11.220957 4.662907 5.983630 8.807519 10.133376 2.162334 1.096720 2.743075 2.158045 4.176116 2.760101 5.184126 4.168496 6.556589 5.246675 6.842940 8.198247 6.555170 9.151123 8.938006 7.713729 2.518262 3.068629 0.000000 9.143676 9.406640 11.328458 12.100447 5.053299 6.283526 9.003092 11.105581 2.159823 1.096784 2.763687 2.160777 4.198824 2.742914 5.205990 4.141630 6.576180 4.744812 7.396824 8.661918 7.426620 9.787183 9.809737 8.712866 3.066097 2.498998 1.765250 0.000000 11.141246 11.638729 12.028917 13.205818 7.008412 8.281067 11.030390 12.091080 2.157780 2.738518 1.097109 4.153895 2.153772 5.149642 2.788307 6.515483 4.195551 7.448412 9.074942 10.405276 8.695639 11.289259 10.986683 9.736043 2.509457 3.064082 2.497830 3.078830 0.000000 11.242108 11.746385 13.030192 13.988357 7.301600 8.529897 11.219274 12.942865 2.156031 2.751102 1.097130 4.177555 2.155417 5.164821 2.775289 6.526468 4.182683 7.134027 9.528383 10.804659 9.395949 11.840125 11.733816 10.570252 3.061412 2.499266 3.065439 2.533968 1.761077 0.000000 6.805366 7.422217 8.592833 9.338929 2.977459 4.089742 6.726583 8.355189 2.764767 2.163091 4.174978 1.097174 5.208419 2.160002 6.595165 2.736483 7.688769 3.832436 4.921001 6.175051 4.840308 7.159650 7.104413 6.046219 2.528044 3.115867 2.502662 3.068681 4.340953 4.711061 0.000000 6.914254 7.546359 9.912019 10.376366 3.565634 4.522494 6.982813 9.508323 2.744173 2.161553 4.176817 1.097251 5.208178 2.157628 6.598137 2.709839 7.687077 3.125653 5.668081 6.779626 5.968387 7.955923 8.172564 7.276916 3.049035 2.531788 3.065608 2.518826 4.691674 4.378449 1.758429 0.000000 11.516071 12.443546 12.565827 13.671653 8.059545 9.159252 11.647200 12.621311 2.789615 4.197326 2.155140 5.202674 1.097175 6.580381 2.156623 7.667529 2.744797 8.474261 9.854476 11.062371 9.511700 11.874636 11.591724 10.445127 2.566471 3.136614 4.367362 4.731142 2.492854 3.058139 5.092711 5.385385 0.000000 11.592501 12.526496 13.511613 14.410900 8.300961 9.368180 11.807028 13.422474 2.774209 4.196978 2.154230 5.207574 1.097201 6.581638 2.155393 7.662902 2.736276 8.184276 10.256541 11.420513 10.140306 12.381169 12.285020 11.211066 3.090672 2.566847 4.710627 4.391321 3.056337 2.505545 5.395350 5.097468 1.760869 0.000000 7.183389 7.034204 8.627385 9.413220 2.550605 3.870361 6.709831 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11.155911 13.934097 15.343330 4.250412 5.276363 2.807747 6.683211 2.178439 7.807861 1.109256 9.171037 2.181327 9.840819 12.058920 13.405394 11.837339 14.391763 14.163260 12.927463 4.444004 4.784190 5.157919 5.455217 2.578192 3.130520 6.818224 7.031842 2.533442 3.093471 7.748095 7.893228 1.774766 0.000000 16.008276 14.080037 16.504961 17.519399 11.133061 12.276167 14.833639 16.484818 5.318071 6.722647 4.283638 7.859095 2.843582 9.236124 2.198103 10.408817 1.106443 10.883436 13.193824 14.431164 13.096508 15.433516 15.306566 14.176981 5.203458 5.496425 6.844762 7.070813 4.471478 4.813563 7.796418 7.977096 2.616567 3.165664 9.335816 9.459252 3.108207 2.547296 0.000000 16.118033 14.065875 17.184019 18.056381 11.296212 12.418850 14.945513 17.060064 5.319360 6.722828 4.284797 7.859811 2.844444 9.235806 2.198670 10.399717 1.106484 10.667708 13.468727 14.683289 13.526836 15.794316 15.795289 14.707430 5.501450 5.201606 7.072265 6.842345 4.814190 4.473153 7.999411 7.777512 3.165708 2.617858 9.507183 9.291138 2.548501 3.108243 1.785744 0.000000 17.111380 15.099174 17.605883 18.675620 12.023367 13.237895 15.901697 17.607003 6.098578 7.357356 4.779727 8.667115 3.539721 9.929780 2.204144 11.217315 1.105515 11.675688 14.210894 15.499575 14.103368 16.539794 16.401794 15.222399 6.267604 6.265154 7.459937 7.459043 4.935914 4.936517 8.800035 8.782197 3.818761 3.819215 10.023714 9.969914 2.529584 2.528795 1.786922 1.787024 0.000000 5.564640 3.358708 9.029411 8.856013 2.854691 2.781710 4.452239 8.269335 6.689461 5.593984 8.034913 4.259735 9.204228 3.381959 10.544497 2.184406 11.742502 1.108048 4.057541 4.741448 5.112663 6.124274 6.816178 6.395096 6.958582 6.506036 6.109492 5.587060 8.402694 8.029462 4.661547 3.967946 9.404724 9.073089 4.168147 3.414412 10.537326 10.823987 11.940897 11.681243 12.677971 0.000000 7.093361 4.827572 10.214831 10.251059 3.398944 3.879825 5.951519 9.562835 5.176221 4.241052 6.500693 3.030317 7.599555 2.666032 8.937590 2.169508 10.096248 1.100478 5.252554 6.142347 6.106358 7.527050 8.090545 7.476087 5.567682 4.857428 4.979193 4.168235 7.005480 6.453331 3.654666 2.448801 7.874042 7.387387 3.726315 2.582736 8.900292 9.307889 10.344870 9.978570 11.033357 1.784458 0.000000 5.678264 3.446226 9.167679 8.999851 2.903746 2.873198 4.565536 8.409748 5.875468 5.088042 7.357965 3.595694 8.335875 3.333292 9.786186 2.188018 10.846803 1.108333 4.172246 4.866955 5.224207 6.258575 6.951081 6.518979 5.940189 5.602237 5.712920 5.358810 7.803248 7.547743 3.695405 3.129810 8.384268 8.147335 4.203931 3.765985 9.926643 10.121917 10.926395 10.745716 11.851567 1.781766 1.783035 0.000000 3.764620 1.766583 7.045245 6.758706 2.168977 1.039957 2.511248 6.207059 7.466662 6.429148 8.903755 4.946417 10.021338 4.106140 11.428498 2.602373 12.581023 2.477449 2.047429 2.594790 3.353048 4.000189 4.754445 4.508659 7.412968 7.460294 6.711911 6.762553 9.110026 9.146422 4.852884 4.937506 9.984789 10.018308 4.506878 4.648249 11.615391 11.586553 12.593457 12.621312 13.556917 2.265765 3.569919 2.347980 0.000000 5.805155 4.944143 4.842957 5.788740 2.416754 2.645593 4.701167 4.670843 7.495338 6.318726 8.641204 5.299726 9.882347 4.305032 11.081512 3.689255 12.342409 4.911892 2.164010 3.443403 1.091278 3.932608 3.437159 2.171528 7.261480 8.007120 5.967868 6.854887 8.387736 9.038023 4.945825 6.001309 9.710468 10.277611 3.742705 5.078666 11.390532 10.881941 12.242199 12.700358 13.196824 5.074761 5.812126 5.167433 3.674181 0.000000 2.378964 3.953502 3.985350 2.449993 5.863913 4.634840 2.640397 2.701228 11.571197 10.552971 12.958196 9.165057 14.043989 8.268765 15.424235 6.946612 16.543825 7.179939 3.478538 2.175353 3.934556 1.092904 2.173330 3.456346 11.266918 11.751650 10.525919 11.041813 12.935625 13.357741 8.764179 9.391971 13.798148 14.194931 8.200216 8.916743 15.758146 15.402014 16.376085 16.714654 17.510605 6.797716 8.272947 6.933293 4.706628 5.025501 0.000000 6.075760 6.160743 2.425609 3.980634 4.855018 4.611181 5.379311 2.696546 9.834035 8.732687 10.917476 7.773331 12.099770 6.833594 13.248833 6.166751 14.466199 7.249961 3.462052 3.920107 2.171945 3.438130 2.175058 1.093078 9.478132 10.403461 8.268489 9.314053 10.549228 11.384999 7.301255 8.481659 11.816724 12.568694 6.201755 7.580668 13.633567 12.944151 14.265698 14.899020 15.293387 7.255571 8.226278 7.376060 5.482633 2.533209 4.340422 0.000000 0.4500655 0.0531901 0.0490708 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 262 262 262 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 12741 LenP2D= 39029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.28D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 48 MxSgA2= 48. 1 Closed 1 0 1 -1141.57703218976 -1141.76521140845 -0.188179218692 -1140.22947004675 1.535741361698 -1139.91969313478 0.309776911972 -1139.91983767049 -0.000144535708 -1138.30530563782 1.614532032669 -1140.23186074407 -1.926555106246 -1124.24242924098 15.989431503089 -1140.09466865333 -15.852239412356 -1142.20475805952 -2.110089406182 -1142.15541498558 0.049343073938 -1141.89842991463 0.256985070950 -1142.30833266732 -0.409902752697 -1142.33190304818 -0.023570380858 -1142.33412155332 -0.002218505133 -1142.33673072343 -0.002609170112 -1142.33688583238 -0.000155108951 -1142.33689406947 -0.000008237096 -1142.33689610939 -0.000002039920 -1142.33689630006 -0.000000190667 -1142.33689636501 -0.000000064951 -1142.33689638689 -0.000000021881 -1142.33689640028 -0.000000013389 -1142.33689640519 -0.000000004910 -1142.33689640544 -0.000000000250 -1142.33689640552 -0.000000000075 -1142.33689640542 0.000000000092 -1142.33689641 27 1.138654518039e+03 -6.482552709948e+03 2.292536932392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.17587203e+00 -1.42819546e+00 -5.44358992e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 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 -0.014168539 -0.000486730 0.050362900 0.018810974 -0.030657810 -0.038031235 -0.016340289 0.045866063 -0.021789724 0.044935162 -0.020042603 0.023609515 -0.013555858 0.016589108 -0.012798421 0.041297955 0.007684893 0.013878457 0.000449937 -0.004522423 0.001827835 -0.001338361 -0.002767832 0.000533302 -0.004392426 0.000683625 -0.008058084 0.002221627 0.000897851 0.009608636 -0.001925846 0.001786977 0.005005282 -0.006038860 -0.000214535 -0.002775440 0.002015099 -0.002468310 -0.005088312 0.018305349 0.001287119 -0.000287764 0.003242953 -0.000267715 0.003308741 -0.025668815 -0.010969095 -0.010528347 -0.005860736 0.001951760 -0.000959144 -0.001478643 0.007827075 -0.001304194 -0.040325475 -0.024464695 -0.006803253 0.012377438 0.035690919 -0.007746614 0.004452757 0.025548670 -0.006937724 0.008660326 -0.014635097 0.008165983 -0.011918292 -0.013294224 0.000078186 -0.017400288 0.004404975 -0.008023106 0.003771268 0.005908344 0.003923784 -0.000377770 -0.004868580 0.006317103 0.000364769 0.004744115 -0.006108909 -0.003510492 -0.006090789 -0.003844479 0.001051789 0.004621381 -0.006660070 -0.003478023 -0.006325920 -0.004066374 0.003819661 0.004714859 0.001401037 -0.001599144 -0.004856188 0.006281966 0.002995029 0.006517468 0.004011031 -0.001117518 -0.004553752 0.006869967 -0.000710308 0.005392573 -0.003726425 -0.004320048 -0.005221332 -0.002015978 -0.002485622 -0.006411197 -0.004530624 0.001167251 0.004046538 -0.007051040 0.002313828 0.005901527 0.003711201 -0.001198881 -0.003931818 0.006003261 -0.007620557 0.002741911 -0.000220797 0.007195618 -0.008226193 -0.001575256 -0.002695128 -0.002554733 -0.000034225 0.003732496 -0.005053357 0.009648403 0.001285787 -0.013108211 0.004924874 -0.004580932 -0.006601304 0.000584086 0.004947025 0.002843193 0.000871118 0.004692756 0.004943497 0.000038871 0.050362900 0.012567449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.38403903762 -1142.38408136961 -0.000042331988 -1142.38407995748 0.000001412133 -1142.38408147375 -0.000001516277 -1142.38408154245 -0.000000068701 -1142.38408157095 -0.000000028493 -1142.38408157553 -0.000000004587 -1142.38408157626 -0.000000000730 -1142.38408157637 -0.000000000110 -1142.38408157632 0.000000000053 -1142.38408158 10 1.137036716736e+03 -6.408380082001e+03 2.256679633262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814337 -18.813265 -18.799618 -18.799277 -14.225341 -14.211618 -14.088928 -14.059600 -10.010312 -9.998807 -9.984840 -9.978286 -9.960283 -9.955093 -9.945054 -9.928761 -9.922236 -9.914122 -9.904482 -9.898806 -9.894777 -9.892778 -9.891911 -9.883272 -1.120008 -1.108410 -0.972251 -0.960020 -0.953059 -0.855547 -0.816758 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80.045752 105.850752 105.851431 105.838493 105.837305 1.137036716736D+03 PT12938.800S 2017-06-27T21:46:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N 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 -0.153194 -0.153293 -0.206092 -0.208724 0.033215 -0.424750 -0.061176 0.022291 -0.400411 -0.376872 -0.384488 -0.393617 -0.361312 -0.517494 -0.370915 0.091599 -0.699814 -0.808067 0.301982 0.323885 -0.315491 -0.489189 0.442821 -0.391656 0.203518 0.202841 0.207237 0.199612 0.197650 0.195995 0.232986 0.204115 0.194094 0.191797 0.234096 0.214396 0.200362 0.201245 0.212398 0.211711 0.218703 0.248250 0.261274 0.244491 0.321427 0.300801 0.306985 0.294777 0.00000 -14.21162 -14.08893 -14.05960 -10.01031 -9.99881 -9.98484 -9.97829 -9.96028 -9.95509 -9.94505 -9.92876 -9.92224 -9.91412 -9.90448 -9.89881 -9.89478 -9.89278 -9.89191 -9.88327 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0.46480 0.15796 0.50662 0.19296 0.49635 0.16809 0.50516 0.20260 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N 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 -0.188561 -0.272509 -0.212657 -0.207402 -0.019803 -0.431348 0.023246 0.015741 -0.385707 -0.358330 -0.371499 -0.383241 -0.353604 -0.506289 -0.356374 0.157647 -0.695210 -0.801077 0.301024 0.260096 -0.296109 -0.497993 0.445269 -0.368302 0.197070 0.192802 0.199776 0.190884 0.191813 0.190532 0.221005 0.198277 0.189462 0.188355 0.236970 0.213880 0.195052 0.195677 0.210330 0.209850 0.216810 0.252142 0.252773 0.254084 0.377233 0.300425 0.335554 0.292236 0.00000 -3.76348868e+00 -7.46685643e-01 -5.13369398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.5658 -1.8979 -1.3049 9.8392 -194.7681 -154.2426 -147.4494 -5.1315 -2.7042 7.5316 -29.2814 11.2441 18.0373 -5.1315 -2.7042 7.5316 -356.9430 1.7320 10.2465 -78.9109 -96.1611 -15.8733 22.7093 14.9305 -8.7994 42.9094 -27883.0278 -2489.2226 -738.3109 -628.1975 328.2875 65.6457 326.9971 233.9393 234.9793 -5091.4728 -4356.2607 -541.9549 303.7622 68.5527 90.5781 0 -1142.3840816 5.573E-9 3.705E-5 -21.7700336,8.3597446,13.410289,-3.81512,-2.0105242,5.5995434 C01[X(C16H24N4O4)] -3.7634887 -0.7466856 -0.5133694 @ 0.000001090 -0.000020273 0.000009621 -0.000160453 -0.000143750 0.000033367 -0.000014294 0.000018999 0.000010178 -0.000019099 -0.000007615 0.000001461 -0.000062346 0.000025150 -0.000017063 0.000039927 0.000023374 0.000007409 0.000151278 0.000229370 -0.000116755 0.000046799 -0.000001285 0.000013220 -0.000014695 0.000000426 -0.000004234 0.000007961 -0.000002014 -0.000005847 0.000000979 -0.000003602 0.000021830 -0.000009392 0.000001950 0.000011870 -0.000001124 0.000000003 -0.000019343 0.000010295 0.000009966 -0.000019259 0.000001234 -0.000006894 0.000031587 0.000015899 -0.000019960 -0.000019472 0.000015477 0.000002436 -0.000012497 -0.000005376 0.000011896 -0.000000567 -0.000013331 -0.000008581 0.000019674 -0.000017121 -0.000127187 0.000079018 0.000030158 0.000043638 -0.000025029 0.000015768 0.000066720 -0.000036345 0.000016158 -0.000059854 0.000042967 -0.000053282 -0.000001376 -0.000007987 0.000000470 -0.000001498 0.000002610 0.000001100 -0.000001628 0.000003481 0.000004571 0.000006975 0.000007460 -0.000003048 0.000002634 -0.000013659 0.000003289 0.000009622 0.000002617 -0.000000652 0.000000256 -0.000013417 0.000002204 -0.000000074 -0.000004038 -0.000004383 -0.000005653 -0.000006530 -0.000000049 -0.000002280 0.000006880 0.000000786 -0.000001994 0.000008703 -0.000001209 0.000008302 0.000002366 -0.000004656 0.000003522 -0.000000713 -0.000001917 0.000002218 -0.000006851 0.000000874 0.000008908 0.000001953 -0.000001972 -0.000003525 0.000006943 -0.000001527 -0.000005249 0.000006915 -0.000004725 0.000000346 0.000002147 0.000003392 0.000004580 -0.000013178 -0.000004891 0.000003568 -0.000009225 -0.000002107 -0.000011079 -0.000002171 0.000020064 -0.000031930 -0.000004184 0.000000022 -0.000008893 0.000006431 0.000002932 -0.000016482 0.000005149 0.000008919 0.000007814 0.000012507 312.1955999999998 AuxInfo=1/0/N:17,18,15,13,11,9,10,12,14,24,21,22,16,23,19,20,5,6,8,7,3,4,1,2/E:(21,22)(23,24)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:48O1O1O1O1N2NNNCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s12;s13;s5s14;s15;s16;s6;s7s19;s19;s20;s8s22;s21s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s6;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000099825 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H24N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1955999999998 0 1 AuxInfo=1/0/N:17,18,15,13,11,9,10,12,14,24,21,22,16,23,19,20,5,6,8,7,3,4,1,2/E:(21,22)(23,24)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:48O1O1O1O1N2NNNCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s12;s13;s5s14;s15;s16;s6;s7s19;s19;s20;s8s22;s21s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s6;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7358.inp" -scrdir="/scratch/" chk=000099825-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000099825 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 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| 0.000315 0.000088 0.065961 0.024269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.028569e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1872.2796667584 288 672 288 90 90 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:17,18,15,13,11,9,10,12,14,24,21,22,16,23,19,20,5,6,8,7,3,4,1,2/E:(21,22)(23,24)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:48O1O1O1O1N2NNNCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s12;s13;s5s14;s15;s16;s6;s7s19;s19;s20;s8s22;s21s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s6;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277666 0.000000 6.278190 7.176215 0.000000 4.802799 6.318837 2.285846 0.000000 5.629900 3.907340 6.968313 7.380354 0.000000 4.231092 2.601179 6.383609 6.407613 1.399300 0.000000 1.286914 1.317987 6.063362 5.033332 4.345503 2.946250 0.000000 5.027171 6.106748 1.294864 1.292762 6.490709 5.686360 4.922081 0.000000 11.080420 9.044363 12.154278 12.949304 5.991781 7.170443 9.850197 11.953806 0.000000 10.134856 8.099500 11.096326 11.914907 4.783411 6.056919 8.869240 10.896783 1.545281 0.000000 12.554046 10.520970 13.281059 14.228514 7.302674 8.553746 11.308538 13.178283 1.545559 2.579266 0.000000 8.634066 6.585784 10.055610 10.670034 3.479791 4.646687 7.380108 9.727066 2.578534 1.545169 3.961043 0.000000 13.580999 11.560261 14.414573 15.329048 8.547918 9.727697 12.369743 14.304425 2.582655 3.963593 1.545402 5.161187 0.000000 7.837814 5.835969 9.126878 9.747191 2.409835 3.692981 6.557225 8.791327 3.960834 2.572734 5.151927 1.555916 6.503713 0.000000 15.030933 13.007270 15.591075 16.625017 9.856415 11.092094 13.803037 15.557469 3.965534 5.160989 2.581729 6.506971 1.545817 7.733598 0.000000 6.352447 4.324331 8.287854 8.622082 1.322469 2.312692 5.079293 7.780025 5.138537 3.927448 6.475280 2.560780 7.720867 1.512099 9.043964 0.000000 16.100835 14.093758 16.762232 17.759200 11.110196 12.289246 14.904306 16.717410 5.159225 6.503835 3.960650 7.737757 2.576571 9.063382 1.544038 10.297307 0.000000 6.077225 3.836718 9.169261 9.156364 2.515985 2.802736 4.900577 8.484958 5.658193 4.645036 7.051841 3.244045 8.177331 2.614989 9.552081 1.519115 10.720596 0.000000 3.702690 2.860513 5.039782 5.059704 2.399090 1.374001 2.545172 4.312388 8.223717 7.115515 9.569675 5.773770 10.738974 4.808878 12.080039 3.573808 13.273789 4.174551 0.000000 2.376097 2.389335 4.791940 4.180337 3.739495 2.463463 1.460958 3.769399 9.492568 8.442865 10.887158 7.036817 12.005037 6.126630 13.386394 4.775897 14.535633 5.044343 1.447011 0.000000 4.840795 4.290804 4.165047 4.809284 2.803587 2.442718 3.826370 3.775435 8.305740 7.165304 9.531425 6.010891 10.735012 5.022999 11.989682 4.124370 13.216425 5.101276 1.435399 2.465024 0.000000 2.734998 3.644268 3.633217 2.768595 4.888861 3.749071 2.446498 2.476826 10.617643 9.569064 11.974096 8.220509 13.089149 7.298435 14.443721 6.037768 15.590253 6.429047 2.490009 1.412218 2.841657 0.000000 4.133826 4.809384 2.369308 2.376016 5.053892 4.213516 3.734377 1.472891 10.632816 9.557651 11.896176 8.338939 13.038659 7.392067 14.321879 6.328717 15.495228 7.012383 2.839526 2.422913 2.434129 1.398887 0.000000 5.018301 5.081037 2.774514 3.663571 4.194542 3.714024 4.287474 2.502417 9.552272 8.443830 10.738006 7.340954 11.917068 6.379456 13.142376 5.515113 14.351048 6.452217 2.462772 2.827579 1.390959 2.462764 1.424988 0.000000 10.879647 8.952760 11.741915 12.560367 5.955304 7.073002 9.674749 11.568144 1.109921 2.180872 2.180321 2.807309 2.813081 4.254021 4.254846 5.275242 5.278799 5.881452 8.023581 9.263952 8.046547 10.321832 10.294134 9.226501 0.000000 11.039907 8.930742 12.674998 13.296129 6.254243 7.317169 9.844839 12.370908 1.110201 2.180983 2.179924 2.808708 2.809917 4.254265 4.252640 5.258003 5.275744 5.474394 8.466449 9.650567 8.726969 10.851827 11.004916 10.019448 1.776288 0.000000 10.355940 8.442134 10.669605 11.683624 4.825303 6.179114 9.077381 10.594091 2.180137 1.109702 2.807519 2.180038 4.251447 2.795700 5.278427 4.218406 6.683328 5.218603 7.085552 8.478655 6.913274 9.496017 9.323783 8.110864 2.536417 3.096090 0.000000 10.522507 8.417062 11.687760 12.470052 5.188550 6.455768 9.256828 11.464220 2.180417 1.110268 2.808435 2.180578 4.250145 2.795140 5.277881 4.195478 6.681875 4.753479 7.582112 8.898025 7.693581 10.068243 10.101956 9.001696 3.096311 2.535388 1.776547 0.000000 12.732850 10.786853 12.925883 14.034670 7.330266 8.640634 11.472233 12.928398 2.180351 2.808816 1.110186 4.249397 2.179606 5.267569 2.809252 6.656189 4.248416 7.442707 9.547133 10.914568 9.343043 11.915284 11.708509 10.477642 2.534479 3.095529 2.579740 3.134266 0.000000 12.868188 10.766733 13.776334 14.694396 7.572402 8.839188 11.614045 13.648856 2.180582 2.806092 1.110299 4.248277 2.179683 5.264564 2.809417 6.639856 4.248842 7.123256 9.919745 11.242301 9.932321 12.374901 12.335538 11.179487 3.095911 2.536415 3.128215 2.577482 1.776177 0.000000 8.363769 6.449194 9.537295 10.179816 3.399876 4.480274 7.132530 9.233651 2.819684 2.184091 4.259558 1.107920 5.293920 2.183767 6.699429 2.810995 7.831979 3.611354 5.469636 6.711350 5.630558 7.820361 7.887084 6.895315 2.593011 3.147235 2.534498 3.097984 4.448854 4.791827 0.000000 8.582572 6.429670 10.678639 11.088167 3.914656 4.870420 7.373493 10.234985 2.803243 2.178225 4.245934 1.109195 5.275098 2.198506 6.682922 2.793586 7.812717 2.913382 6.114630 7.248758 6.580406 8.520862 8.808246 7.938941 3.125912 2.575915 3.093770 2.535141 4.781029 4.439689 1.778383 0.000000 13.421023 11.491903 14.072944 15.006007 8.526236 9.659786 12.233902 13.987926 2.813067 4.255035 2.181346 5.282356 1.110242 6.689976 2.179629 7.816054 2.802533 8.336341 10.590382 11.828837 10.539933 12.854243 12.768094 11.661829 2.586916 3.134170 4.448451 4.787929 2.536109 3.096193 5.179912 5.455868 0.000000 13.549815 11.473343 14.858103 15.625037 8.735534 9.838070 12.367298 14.656640 2.813465 4.253404 2.181404 5.281706 1.110307 6.687820 2.179517 7.802406 2.802893 8.052713 10.927748 12.132187 11.065891 13.281688 13.345685 12.296497 3.139238 2.583755 4.787523 4.443546 3.096163 2.535988 5.477574 5.159668 1.776160 0.000000 8.088844 6.272874 8.573499 9.430209 2.462599 3.859056 6.803672 8.381467 4.260017 2.821658 5.289024 2.188550 6.696912 1.104565 7.831199 2.139577 9.208050 3.520912 4.731556 6.142429 4.625203 7.168717 7.054689 5.901205 4.447973 4.796773 2.590226 3.151419 5.169906 5.469281 2.518393 3.106528 6.822091 7.051840 0.000000 8.370059 6.307615 9.858649 10.446177 3.168203 4.350364 7.109433 9.510771 4.221400 2.774110 5.236960 2.179261 6.649964 1.109988 7.777011 2.148918 9.157919 2.842237 5.506758 6.773457 5.775764 7.972810 8.110227 7.124133 4.763515 4.423605 3.090668 2.535039 5.412736 5.112325 3.091201 2.551226 7.010159 6.781070 1.788106 0.000000 15.291071 13.203687 16.011946 17.022228 10.054742 11.310495 14.051217 15.954852 4.250679 5.275100 2.807896 6.682697 2.178490 7.806048 1.109317 9.159418 2.181817 9.601900 12.356005 13.673570 12.307617 14.774463 14.685663 13.502333 4.786335 4.443347 5.452914 5.155935 3.130489 2.578458 7.046816 6.804743 3.093585 2.533174 7.951031 7.690710 0.000000 15.177216 13.219863 15.286752 16.456321 9.873592 11.155910 13.934097 15.343330 4.250412 5.276363 2.807747 6.683211 2.178438 7.807860 1.109255 9.171038 2.181327 9.840819 12.058920 13.405395 11.837338 14.391763 14.163260 12.927464 4.444005 4.784189 5.157919 5.455217 2.578192 3.130520 6.818224 7.031842 2.533442 3.093471 7.748094 7.893228 1.774766 0.000000 16.008276 14.080038 16.504961 17.519399 11.133061 12.276167 14.833639 16.484818 5.318071 6.722647 4.283638 7.859095 2.843582 9.236124 2.198104 10.408817 1.106444 10.883437 13.193824 14.431164 13.096507 15.433516 15.306565 14.176982 5.203458 5.496425 6.844762 7.070813 4.471478 4.813563 7.796417 7.977096 2.616567 3.165664 9.335816 9.459252 3.108208 2.547296 0.000000 16.118033 14.065875 17.184019 18.056380 11.296212 12.418850 14.945513 17.060064 5.319360 6.722828 4.284798 7.859811 2.844444 9.235806 2.198670 10.399717 1.106483 10.667709 13.468726 14.683289 13.526835 15.794316 15.795288 14.707430 5.501450 5.201605 7.072265 6.842344 4.814190 4.473153 7.999410 7.777512 3.165708 2.617857 9.507182 9.291138 2.548501 3.108243 1.785744 0.000000 17.111381 15.099174 17.605882 18.675620 12.023367 13.237894 15.901697 17.607003 6.098578 7.357356 4.779727 8.667115 3.539720 9.929779 2.204144 11.217315 1.105516 11.675688 14.210894 15.499576 14.103367 16.539794 16.401793 15.222399 6.267605 6.265154 7.459937 7.459042 4.935914 4.936517 8.800034 8.782196 3.818760 3.819214 10.023713 9.969914 2.529584 2.528795 1.786923 1.787024 0.000000 5.564641 3.358709 9.029411 8.856012 2.854691 2.781710 4.452239 8.269335 6.689461 5.593983 8.034913 4.259735 9.204227 3.381958 10.544497 2.184405 11.742501 1.108048 4.057541 4.741448 5.112663 6.124274 6.816178 6.395095 6.958582 6.506036 6.109491 5.587060 8.402694 8.029462 4.661547 3.967947 9.404724 9.073089 4.168147 3.414411 10.537326 10.823986 11.940897 11.681242 12.677970 0.000000 7.093362 4.827573 10.214830 10.251059 3.398943 3.879824 5.951520 9.562835 5.176221 4.241052 6.500693 3.030317 7.599555 2.666031 8.937590 2.169507 10.096248 1.100478 5.252554 6.142347 6.106357 7.527050 8.090545 7.476087 5.567682 4.857428 4.979193 4.168235 7.005480 6.453331 3.654666 2.448802 7.874043 7.387388 3.726315 2.582736 8.900292 9.307889 10.344870 9.978570 11.033356 1.784458 0.000000 5.678264 3.446226 9.167678 8.999851 2.903746 2.873197 4.565537 8.409748 5.875468 5.088042 7.357965 3.595694 8.335875 3.333292 9.786186 2.188017 10.846802 1.108333 4.172246 4.866955 5.224207 6.258575 6.951081 6.518979 5.940189 5.602237 5.712920 5.358810 7.803248 7.547743 3.695405 3.129810 8.384268 8.147335 4.203931 3.765985 9.926642 10.121917 10.926395 10.745716 11.851566 1.781767 1.783035 0.000000 3.764620 1.766584 7.045244 6.758705 2.168977 1.039956 2.511249 6.207059 7.466662 6.429148 8.903755 4.946418 10.021339 4.106140 11.428498 2.602373 12.581023 2.477449 2.047429 2.594790 3.353048 4.000189 4.754444 4.508658 7.412968 7.460295 6.711910 6.762553 9.110026 9.146422 4.852884 4.937506 9.984789 10.018309 4.506879 4.648249 11.615391 11.586553 12.593458 12.621312 13.556917 2.265765 3.569920 2.347981 0.000000 5.805156 4.944143 4.842957 5.788740 2.416755 2.645594 4.701167 4.670844 7.495337 6.318726 8.641203 5.299726 9.882347 4.305032 11.081511 3.689255 12.342408 4.911892 2.164010 3.443404 1.091278 3.932609 3.437158 2.171529 7.261479 8.007120 5.967867 6.854887 8.387737 9.038023 4.945826 6.001310 9.710468 10.277611 3.742705 5.078666 11.390532 10.881941 12.242199 12.700357 13.196824 5.074761 5.812126 5.167433 3.674181 0.000000 2.378964 3.953502 3.985350 2.449993 5.863914 4.634840 2.640396 2.701228 11.571197 10.552970 12.958196 9.165057 14.043989 8.268766 15.424235 6.946612 16.543824 7.179939 3.478538 2.175353 3.934557 1.092904 2.173330 3.456346 11.266918 11.751651 10.525919 11.041813 12.935625 13.357741 8.764180 9.391971 13.798149 14.194932 8.200217 8.916743 15.758146 15.402014 16.376086 16.714653 17.510605 6.797716 8.272947 6.933293 4.706628 5.025501 0.000000 6.075760 6.160743 2.425609 3.980634 4.855019 4.611181 5.379311 2.696546 9.834035 8.732687 10.917476 7.773331 12.099770 6.833595 13.248833 6.166751 14.466199 7.249961 3.462052 3.920107 2.171946 3.438130 2.175057 1.093079 9.478132 10.403462 8.268489 9.314053 10.549229 11.384999 7.301255 8.481660 11.816725 12.568694 6.201756 7.580669 13.633567 12.944151 14.265698 14.899020 15.293387 7.255571 8.226278 7.376060 5.482633 2.533209 4.340422 0.000000 C16H24N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:17,18,15,13,11,9,10,12,14,24,21,22,16,23,19,20,5,6,8,7,3,4,1,2/E:(21,22)(23,24)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,21.1,22.1,23.1,24.1/rA:48O1O1O1O1N2NNNCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s10;s11;s12;s13;s5s14;s15;s16;s6;s7s19;s19;s20;s8s22;s21s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s6;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4500655 0.0531901 0.0490708 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= 18528 NPrTT= 94104 LenC2= 12741 LenP2D= 39029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.28D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 48 MxSgA2= 48. 1 Closed 1 0 1 -1141.63691038120 -1141.81113920360 -0.174228822393 -1140.14483200575 1.666307197842 -1140.04656902599 0.098262979760 -1140.04681861527 -0.000249589276 -1138.34646856877 1.700350046504 -1139.64575048803 -1.299281919263 -1125.65102389512 13.994726592912 -1140.17014042811 -14.519116532989 -1142.09213877398 -1.921998345872 -1141.83805179794 0.254086976033 -1141.81267415300 0.025377644949 -1142.34162809325 -0.528953940260 -1142.25786541665 0.083762676610 -1142.34324913155 -0.085383714904 -1142.38281069501 -0.039561563463 -1142.38375164568 -0.000940950669 -1142.38404072199 -0.000289076308 -1142.38406861325 -0.000027891260 -1142.38407954363 -0.000010930381 -1142.38408297608 -0.000003432448 -1142.38408471518 -0.000001739103 -1142.38408498949 -0.000000274308 -1142.38408500685 -0.000000017358 -1142.38408501377 -0.000000006919 -1142.38408501523 -0.000000001464 -1142.38408501529 -0.000000000059 -1142.38408501531 -0.000000000018 -1142.38408502 28 1.137036837227e+03 -6.408380301248e+03 2.256679712247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049442. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.48D+03 2.88D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.39D+03 7.43D+00. 144 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 2.56D+00 1.49D-01. 143 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.28D-03 4.38D-03. 85 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 4.57D-07 5.58D-05. 20 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 4.65D-11 8.20D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.23D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 682 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.744 -45.558 257.472 -36.540 -15.667 144.210 788.182 -95.648 606.597 -130.304 -66.492 260.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4365S 2017-06-27T22:04:36.000+02:00 -18.81434 -18.81326 -18.79961 -18.79928 -14.22534 -14.21161 -14.08893 -14.05961 -10.01031 -9.99881 -9.98483 -9.97829 -9.96027 -9.95509 -9.94504 -9.92877 -9.92224 -9.91412 -9.90448 -9.89881 -9.89478 -9.89278 -9.89191 -9.88327 -1.12001 -1.10841 -0.97225 -0.96002 -0.95306 -0.85554 -0.81676 -0.77502 -0.74851 -0.73659 -0.72274 -0.70191 -0.68157 -0.67326 -0.65407 -0.63776 -0.60957 -0.59014 -0.56184 -0.55399 -0.53592 -0.52620 -0.51914 -0.51631 -0.49797 -0.48329 -0.48074 -0.47616 -0.46957 -0.46919 -0.44688 -0.44021 -0.43075 -0.42749 -0.42535 -0.41743 -0.41519 -0.40040 -0.39814 -0.39111 -0.38396 -0.38029 -0.36809 -0.36004 -0.35727 -0.35132 -0.34755 -0.32817 -0.32423 -0.32177 -0.30155 -0.30074 -0.28915 -0.28755 -0.28602 -0.28397 -0.28311 -0.27893 -0.27796 -0.27127 -0.26620 -0.26315 -0.25725 -0.24585 -0.23846 -0.21983 -0.15210 -0.13778 -0.07793 -0.06075 -0.03581 0.03204 0.04544 0.06306 0.06717 0.06976 0.07297 0.08029 0.08685 0.08976 0.09545 0.10276 0.11050 0.11458 0.12328 0.12532 0.12900 0.13120 0.13472 0.13946 0.14167 0.14529 0.14871 0.15004 0.15528 0.15836 0.16199 0.16701 0.16966 0.17311 0.17455 0.17920 0.18547 0.18768 0.18940 0.19660 0.20183 0.20266 0.20821 0.21529 0.22511 0.22856 0.23318 0.23433 0.24081 0.24313 0.25440 0.26127 0.26869 0.27443 0.27520 0.27925 0.29116 0.29325 0.29382 0.29667 0.30111 0.30322 0.30847 0.31504 0.31672 0.32488 0.33236 0.33791 0.34295 0.34947 0.35487 0.35574 0.35877 0.36296 0.36782 0.37143 0.37651 0.37886 0.38614 0.40660 0.40875 0.41955 0.42772 0.43388 0.43958 0.44042 0.45478 0.46493 0.47299 0.47829 0.48480 0.49190 0.49628 0.49856 0.50113 0.51727 0.52788 0.53418 0.53842 0.54835 0.55184 0.55908 0.57260 0.58162 0.59134 0.59641 0.60656 0.61614 0.62196 0.64695 0.66660 0.66714 0.67174 0.68258 0.70026 0.71895 0.72134 0.73981 0.76818 0.79389 0.80449 0.81807 0.83341 0.83889 0.86652 0.87471 0.89384 0.91227 0.92219 0.93474 0.94645 0.95435 0.96080 0.96533 0.97339 0.97671 0.98660 1.00402 1.01049 1.02722 1.03687 1.03948 1.05679 1.06502 1.07724 1.08045 1.08783 1.10245 1.10582 1.12043 1.13521 1.15350 1.15599 1.16279 1.17362 1.18607 1.19466 1.22836 1.24857 1.26267 1.27960 1.32701 1.34122 1.35933 1.37977 1.40980 1.42896 1.44905 1.50770 1.52809 1.55804 1.59756 1.73844 1.77439 22.21282 22.42478 22.50740 22.52540 22.54626 22.55439 22.58786 22.60011 22.61389 22.62466 22.64812 22.66042 22.67122 22.67268 22.68058 22.72903 31.32462 31.35340 31.46930 31.51059 41.44543 41.44944 41.54019 41.56601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N 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 -0.188585 -0.272533 -0.212668 -0.207416 -0.019759 -0.431359 0.023287 0.015712 -0.385709 -0.358338 -0.371509 -0.383254 -0.353592 -0.506191 -0.356397 0.157379 -0.695145 -0.800976 0.301234 0.260294 -0.296519 -0.498057 0.445420 -0.368330 0.197067 0.192808 0.199780 0.190883 0.191819 0.190531 0.220999 0.198300 0.189456 0.188359 0.236971 0.213868 0.195052 0.195684 0.210309 0.209836 0.216792 0.252147 0.252769 0.254088 0.377224 0.300480 0.335546 0.292245 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N N C C C C C C C C C C C C C C C C -0.188585 -0.272533 -0.212668 -0.207416 -0.019759 -0.054135 0.023287 0.015712 0.004166 0.032324 0.010841 0.036045 0.024223 -0.055353 0.034338 0.157379 -0.058208 -0.041972 0.301234 0.260294 0.003961 -0.162511 0.445420 -0.076086 0.00000 -3.74567002e+00 6.04912991e-01 7.67198118e-01 4.15744237e+02 -4.55584123e+01 2.57471834e+02 -3.65397405e+01 -1.56673136e+01 1.44210306e+02 -16.4210 -2.8452 -0.0010 -0.0007 0.0008 3.4029 5.4863 17.1497 22.9050 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.6893 16.9852 22.6392 33.2181 48.6585 53.3698 59.7892 69.7364 75.8677 87.9814 92.0357 115.2739 127.2696 133.9398 139.1907 150.2399 152.6808 165.0105 172.8125 216.9659 227.7791 231.9698 272.9095 300.8722 321.6251 327.5619 361.3199 380.6264 398.8277 432.7740 436.2211 446.8295 477.2337 505.5835 515.4230 541.6994 591.7210 610.3925 650.1808 652.2440 681.2744 705.9973 719.8286 725.5654 726.0015 743.7450 753.2398 783.8590 807.7794 819.1958 848.4916 860.3804 863.3130 887.4570 890.8194 926.6172 963.1232 972.6852 985.8685 998.0825 1010.4229 1011.2808 1014.6444 1033.5851 1047.6185 1055.4793 1055.9717 1077.6325 1080.4172 1100.0672 1118.3095 1125.2253 1136.3192 1166.4199 1185.9256 1211.6883 1212.9405 1220.6890 1232.5969 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