Gaussian 09 GINC-KIMIK2021 CBGUSER 000237368 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.30149999999975 0 1 AuxInfo=1/0/N:20,21,22,23,16,17,18,19,9,12,13,14,15,10,11,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15)(16,17)(18,19,20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.1,19.1,20.1,21.1/rA:49SSO1O1O1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s2s9;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24291.inp" -scrdir="/scratch/" chk=000237368.chk nprocshared=4 mem=7GB #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 000237368 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 32 32 16 16 16 16 14 14 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 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 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 1 1 1 2 2 2 2 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 3 4 7 10 5 6 8 11 12 13 14 15 10 11 24 25 26 27 28 29 16 30 31 17 32 33 18 34 35 19 36 37 20 38 21 39 22 40 23 41 42 43 44 45 46 47 48 49 1.4469 1.447 1.7305 1.7675 1.4469 1.447 1.7305 1.7675 1.4865 1.4879 1.4865 1.4879 1.5304 1.5304 1.1168 1.1168 1.1094 1.1107 1.1107 1.1094 1.508 1.1176 1.1164 1.5059 1.1236 1.1157 1.508 1.1176 1.1164 1.5059 1.1236 1.1157 1.3301 1.0991 1.3308 1.0931 1.3301 1.0991 1.3308 1.0931 1.0819 1.0801 1.0812 1.0799 1.0819 1.0801 1.0812 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 12 2 2 14 10 10 10 11 11 24 1 1 1 9 9 26 2 2 2 9 9 28 7 7 7 16 16 30 7 7 7 17 17 32 8 8 8 18 18 34 8 8 8 19 19 36 12 12 20 13 13 21 14 14 22 15 15 23 16 16 42 17 17 44 18 18 46 19 19 48 1 1 1 1 1 1 2 2 2 2 2 2 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 7 10 7 10 10 6 8 11 8 11 11 12 13 13 14 15 15 11 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 20 38 38 21 39 39 22 40 40 23 41 41 42 43 43 44 45 45 46 47 47 48 49 49 119.7197 106.4679 109.6586 109.6609 108.442 101.3276 119.72 106.4682 109.6599 109.6596 108.4404 101.3287 117.9622 115.5712 114.7164 117.962 115.5704 114.7174 111.1382 109.7571 110.0477 110.0472 109.7573 105.9637 110.4957 110.9874 111.0958 109.724 109.7019 104.6834 110.497 111.0974 110.9854 109.7013 109.7233 104.6838 115.8115 107.6452 108.0403 110.5702 108.8551 105.3896 115.2936 107.9356 107.7549 108.8543 110.7692 105.7793 115.8125 107.6449 108.0403 110.5701 108.8547 105.3894 115.2954 107.934 107.7556 108.8557 110.7666 105.7796 122.8378 115.2994 121.8466 122.6508 115.765 121.5739 122.8376 115.2996 121.8466 122.6494 115.7668 121.5734 122.7806 124.3814 112.8373 122.9068 124.2437 112.8486 122.7806 124.3815 112.8372 122.9069 124.2437 112.8486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 3 4 4 4 7 7 7 5 5 6 6 11 11 5 5 5 6 6 6 8 8 8 1 1 1 13 13 13 1 1 1 12 12 12 2 2 2 15 15 15 2 2 2 14 14 14 11 11 11 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 7 7 30 30 31 31 7 7 32 32 33 33 8 8 34 34 35 35 8 8 36 36 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 12 13 12 13 12 13 9 26 27 9 26 27 9 26 27 14 15 14 15 14 15 9 28 29 9 28 29 9 28 29 16 30 31 16 30 31 17 32 33 17 32 33 18 34 35 18 34 35 19 36 37 19 36 37 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 20 38 20 38 20 38 21 39 21 39 21 39 22 40 22 40 22 40 23 41 23 41 23 41 42 43 42 43 44 45 44 45 46 47 46 47 48 49 48 49 -170.5204 -29.368 -39.6324 101.52 74.8348 -144.0127 41.3154 163.273 -80.688 -91.0665 30.8912 146.9302 153.5603 -84.4821 31.5569 -170.5312 -29.3787 -39.6435 101.509 74.8221 -144.0254 41.2511 -80.7535 163.2074 -91.1309 146.8646 30.8254 153.4974 31.4928 -84.5464 64.8343 -170.8737 -57.5152 -76.6394 47.6526 161.0111 -77.3513 44.5627 158.376 65.0666 -173.0194 -59.2061 64.8341 -170.8736 -57.5156 -76.6391 47.6533 161.0113 -77.3367 44.579 158.3922 65.0809 -173.0034 -59.1902 -175.3584 61.9433 -52.5385 -53.3947 -176.093 69.4252 62.8463 -59.852 -174.3338 -175.3553 -52.533 61.9486 62.85 -174.3277 -59.8462 -53.3909 69.4315 -176.087 138.0727 -43.3695 15.3102 -166.1319 -100.0106 78.5472 -156.424 24.7299 82.1574 -96.6887 -33.7444 147.4094 138.0779 -43.3647 15.3152 -166.1274 -100.0051 78.5524 -156.4846 24.6679 82.0966 -96.7508 -33.8049 147.3477 178.3524 -1.9697 -0.1127 179.5652 -178.4117 1.2359 0.3686 -179.9838 178.3521 -1.9699 -0.1125 179.5654 -178.4134 1.2338 0.3683 -179.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 294 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 49 49 49 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= 19701 NPrTT= 96700 LenC2= 14815 LenP2D= 43702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.72D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00257 0.00363 0.00403 0.00420 0.00530 0.00550 0.00656 0.00661 0.00688 0.00707 0.00800 0.00849 0.00893 0.01585 0.01668 0.01680 0.01706 0.01825 0.02014 0.03004 0.03004 0.03010 0.03013 0.03013 0.03017 0.03043 0.03372 0.03987 0.04146 0.04220 0.04237 0.04237 0.04326 0.04573 0.04631 0.04995 0.05051 0.06228 0.06263 0.06272 0.06448 0.07597 0.07680 0.08152 0.08777 0.09314 0.09538 0.09713 0.10896 0.10903 0.10917 0.10924 0.11161 0.11421 0.11568 0.11623 0.11747 0.13814 0.13816 0.13823 0.14002 0.15405 0.15823 0.15954 0.15955 0.15972 0.16000 0.16000 0.16000 0.16000 0.16006 0.16032 0.16043 0.16321 0.17183 0.17253 0.18286 0.19437 0.19689 0.20594 0.21398 0.21980 0.21983 0.22011 0.22012 0.22094 0.22121 0.22291 0.22392 0.22618 0.24999 0.25012 0.25795 0.28851 0.29232 0.29384 0.30139 0.31199 0.31322 0.31553 0.31649 0.31767 0.31808 0.31875 0.31886 0.31927 0.31934 0.32004 0.32031 0.32073 0.32464 0.32527 0.32580 0.32643 0.32660 0.33319 0.33724 0.33779 0.33942 0.34076 0.34360 0.34459 0.34628 0.35764 0.35792 0.35848 0.35905 0.35987 0.36001 0.36011 0.36053 0.37529 0.48709 0.59310 0.59439 0.59474 0.61120 0.96214 0.97295 0.97331 RFO step: Lambda=-1.84865624D-07. 1 2 3 0.00229814 0.00000373 0.00000000 0.00000189 0.00000051 0.00000051 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 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 3.08703 3.08726 3.60032 3.65617 3.08703 3.08726 3.60031 3.65616 2.83100 2.83089 2.83101 2.83095 2.89711 2.89711 2.08988 2.08987 2.08145 2.08145 2.08144 2.08146 2.87171 2.09397 2.09279 2.87242 2.09280 2.09401 2.87171 2.09397 2.09280 2.87243 2.09278 2.09400 2.56037 2.07589 2.56031 2.07582 2.56038 2.07589 2.56031 2.07582 2.07006 2.07494 2.07010 2.07495 2.07005 2.07495 2.07010 2.07495 2.12034 1.91591 1.86708 1.91414 1.86698 1.73925 2.12034 1.91584 1.86709 1.91421 1.86695 1.73928 1.94301 1.94366 2.08868 1.94303 1.94370 2.08876 1.89186 1.92054 1.92061 1.92059 1.92055 1.88986 1.90611 1.80255 1.80318 1.99532 1.99525 1.94024 1.90611 1.80319 1.80254 1.99528 1.99529 1.94024 2.07721 1.83397 1.85152 1.92688 1.89255 1.87102 2.07790 1.85191 1.83340 1.89262 1.92658 1.87063 2.07729 1.83401 1.85149 1.92686 1.89250 1.87098 2.07792 1.85189 1.83339 1.89261 1.92659 1.87065 2.15799 2.01865 2.10265 2.15798 2.01826 2.10294 2.15794 2.01869 2.10265 2.15803 2.01821 2.10294 2.12067 2.12737 2.03512 2.12057 2.12754 2.03506 2.12068 2.12736 2.03513 2.12056 2.12754 2.03505 -2.37291 0.00653 -0.00127 2.37818 1.95416 -1.94958 1.14517 -3.00815 -0.98497 -1.15193 0.97794 3.00112 3.13920 -1.01412 1.00906 -2.37391 0.00571 -0.00226 2.37736 1.95316 -1.95040 1.14487 -0.98531 -3.00850 -1.15221 3.00079 0.97761 3.13883 1.00865 -1.01453 1.29782 -2.81742 -0.83899 -1.01058 1.15737 3.13580 -1.28384 0.85388 2.83180 1.02429 -3.12118 -1.14326 1.29882 -2.81636 -0.83796 -1.00976 1.15825 3.13664 -1.28261 0.85509 2.83302 1.02568 -3.11980 -1.14188 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0.00028 0.00050 0.00047 0.00022 0.00045 0.00041 -0.00025 -0.00003 -0.00006 -0.00115 -0.00121 -0.00138 -0.00212 -0.00218 -0.00236 -0.00282 -0.00312 -0.00300 -0.00170 -0.00200 -0.00188 -0.00077 -0.00096 -0.00110 -0.00145 -0.00164 -0.00177 -0.00309 -0.00327 -0.00311 -0.00228 -0.00246 -0.00230 0.00010 -0.00009 -0.00056 0.00016 -0.00004 -0.00050 0.00009 -0.00011 -0.00057 0.00010 -0.00057 -0.00011 0.00008 -0.00059 -0.00013 0.00015 -0.00052 -0.00006 0.00211 0.00153 0.00200 0.00143 0.00241 0.00184 0.00060 0.00054 0.00088 0.00082 0.00072 0.00065 0.00189 0.00148 0.00194 0.00153 0.00227 0.00187 0.00097 0.00075 0.00114 0.00093 0.00089 0.00067 -0.00070 -0.00037 -0.00011 0.00023 -0.00001 -0.00020 0.00007 -0.00012 -0.00065 -0.00030 -0.00023 0.00012 -0.00005 -0.00026 0.00018 -0.00003 3.08710 3.08729 3.59973 3.65666 3.08710 3.08729 3.59971 3.65666 2.83069 2.83085 2.83064 2.83086 2.89702 2.89702 2.08990 2.08990 2.08143 2.08146 2.08145 2.08144 2.87187 2.09399 2.09282 2.87221 2.09280 2.09399 2.87186 2.09399 2.09284 2.87222 2.09279 2.09399 2.56037 2.07587 2.56030 2.07584 2.56038 2.07586 2.56030 2.07584 2.07002 2.07492 2.07007 2.07491 2.07001 2.07493 2.07008 2.07491 2.12036 1.91546 1.86671 1.91436 1.86737 1.73949 2.12037 1.91538 1.86672 1.91445 1.86734 1.73950 1.94334 1.94365 2.08927 1.94332 1.94367 2.08914 1.89195 1.92050 1.92063 1.92061 1.92051 1.88981 1.90597 1.80272 1.80267 1.99546 1.99537 1.94039 1.90597 1.80268 1.80271 1.99540 1.99543 1.94039 2.07750 1.83402 1.85161 1.92665 1.89251 1.87081 2.07761 1.85190 1.83351 1.89256 1.92679 1.87070 2.07746 1.83403 1.85165 1.92661 1.89255 1.87079 2.07750 1.85196 1.83344 1.89265 1.92679 1.87075 2.15773 2.01883 2.10268 2.15812 2.01824 2.10283 2.15767 2.01888 2.10270 2.15818 2.01818 2.10283 2.12071 2.12720 2.03525 2.12055 2.12748 2.03514 2.12071 2.12720 2.03525 2.12053 2.12749 2.03514 -2.37432 0.00629 -0.00284 2.37777 1.95320 -1.94937 1.14520 -3.00793 -0.98472 -1.15194 0.97811 3.00132 3.13871 -1.01442 1.00879 -2.37523 0.00519 -0.00374 2.37668 1.95230 -1.95047 1.14515 -0.98481 -3.00803 -1.15199 3.00124 0.97802 3.13858 1.00862 -1.01459 1.29667 -2.81862 -0.84037 -1.01270 1.15519 3.13344 -1.28666 0.85076 2.82880 1.02258 -3.12318 -1.14514 1.29804 -2.81732 -0.83906 -1.01121 1.15661 3.13488 -1.28570 0.85182 2.82991 1.02340 -3.12226 -1.14418 -3.13997 1.13388 -1.13075 -1.03888 -3.04822 0.97034 1.04218 -0.96715 3.05140 -3.14015 -1.13090 1.13373 1.04202 3.05127 -0.96728 -1.03904 0.97021 -3.04834 2.26728 -0.96951 0.14521 -3.09158 -1.89931 1.14708 -2.26737 0.97001 1.89871 -1.14709 -0.14580 3.09159 2.26764 -0.96902 0.14563 -3.09104 -1.89889 1.14763 -2.26654 0.97077 1.89947 -1.14641 -0.14515 3.09216 3.06992 -0.07904 0.02790 -3.12106 -3.06962 0.07966 -0.02826 3.12102 3.06995 -0.07895 0.02779 -3.12111 -3.06968 0.07965 -0.02824 3.12109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.009150 0.002298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.751739e-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 1 1 1 2 2 2 2 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 3 4 7 10 5 6 8 11 12 13 14 15 10 11 24 25 26 27 28 29 16 30 31 17 32 33 18 34 35 19 36 37 20 38 21 39 22 40 23 41 42 43 44 45 46 47 48 49 1.6336 1.6337 1.9052 1.9348 1.6336 1.6337 1.9052 1.9348 1.4981 1.498 1.4981 1.4981 1.5331 1.5331 1.1059 1.1059 1.1015 1.1015 1.1015 1.1015 1.5196 1.1081 1.1075 1.52 1.1075 1.1081 1.5196 1.1081 1.1075 1.52 1.1075 1.1081 1.3549 1.0985 1.3549 1.0985 1.3549 1.0985 1.3549 1.0985 1.0954 1.098 1.0954 1.098 1.0954 1.098 1.0955 1.098 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 12 2 2 14 10 10 10 11 11 24 1 1 1 9 9 26 2 2 2 9 9 28 7 7 7 16 16 30 7 7 7 17 17 32 8 8 8 18 18 34 8 8 8 19 19 36 12 12 20 13 13 21 14 14 22 15 15 23 16 16 42 17 17 44 18 18 46 19 19 48 1 1 1 1 1 1 2 2 2 2 2 2 7 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120.4727 123.6431 115.6379 120.4897 123.6409 115.6623 120.4732 123.6462 115.6347 120.4893 121.5054 121.8892 116.604 121.4996 121.8988 116.6001 121.5059 121.8886 116.6041 121.4994 121.8992 116.6 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 10 10 3 3 3 4 4 4 7 7 7 5 5 6 6 11 11 5 5 5 6 6 6 8 8 8 1 1 1 13 13 13 1 1 1 12 12 12 2 2 2 15 15 15 2 2 2 14 14 14 11 11 11 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 7 7 30 30 31 31 7 7 32 32 33 33 8 8 34 34 35 35 8 8 36 36 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 12 13 12 13 12 13 9 26 27 9 26 27 9 26 27 14 15 14 15 14 15 9 28 29 9 28 29 9 28 29 16 30 31 16 30 31 17 32 33 17 32 33 18 34 35 18 34 35 19 36 37 19 36 37 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 20 38 20 38 20 38 21 39 21 39 21 39 22 40 22 40 22 40 23 41 23 41 23 41 42 43 42 43 44 45 44 45 46 47 46 47 48 49 48 -135.9578 0.3744 -0.0726 136.2596 111.965 -111.7028 65.6135 -172.3542 -56.4346 -66.0007 56.0316 171.9512 179.8628 -58.1049 57.8148 -136.015 0.3273 -0.1297 136.2125 111.9078 -111.75 65.5962 -56.4542 -172.3742 -66.0169 171.9327 56.0128 179.8418 57.7914 -58.1285 74.3598 -161.4261 -48.0704 -57.9019 66.3122 179.6679 -73.5585 48.9238 162.2501 58.6873 -178.8303 -65.504 74.4168 -161.3654 -48.0117 -57.855 66.3628 179.7165 -73.488 48.9933 162.3198 58.7673 -178.7514 -65.4249 -179.913 64.972 -64.7552 -59.5329 -174.6478 55.625 59.7074 -55.4076 174.8652 -179.9225 -64.7629 64.9646 59.6993 174.859 -55.4135 -59.5408 55.6188 -174.6537 129.7852 -55.6363 8.2054 -177.2161 -108.9609 65.6176 -129.9455 55.5469 108.7376 -65.7701 -8.3946 177.0978 129.8182 -55.6056 8.2326 -177.1912 -108.9286 65.6476 -129.9185 55.578 108.7661 -65.7374 -8.3675 177.129 175.9339 -4.5075 1.6047 -178.8368 -175.8758 4.5756 -1.6229 178.8286 175.932 -4.5066 1.6052 -178.8335 -175.8766 4.5787 -1.6281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.30149999999975 AuxInfo=1/0/N:20,21,22,23,16,17,18,19,9,12,13,14,15,10,11,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15)(16,17)(18,19,20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.1,19.1,20.1,21.1/rA:49SSO1O1O1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s2s9;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.418292 0.000000 1.446916 5.427012 0.000000 1.446991 5.968367 2.502649 0.000000 5.426445 1.446912 5.410348 5.677338 0.000000 5.969183 1.446993 5.678766 6.755841 2.502652 0.000000 1.730451 6.696004 2.550996 2.602530 6.938154 7.133356 0.000000 6.695621 1.730456 6.938456 7.131989 2.551003 2.602515 7.840878 0.000000 2.713056 2.713082 2.960136 3.411223 2.959708 3.411873 4.034458 4.034200 0.000000 1.767526 4.097153 2.634094 2.614591 4.407404 4.773039 2.705577 5.159457 1.530434 0.000000 4.097136 1.767531 4.407664 4.772560 2.634117 2.614573 5.159710 2.705607 1.530434 2.524630 0.000000 2.759749 7.438584 3.910866 3.052525 7.680802 8.054944 1.486459 8.347354 4.850072 3.351916 5.787085 0.000000 2.725975 7.747151 2.867914 3.544777 7.967775 7.994394 1.487889 9.029870 5.124660 3.995851 6.327520 2.504578 0.000000 7.438467 2.759750 7.681387 8.053868 3.910883 3.052569 8.347724 1.486459 4.849990 5.786879 3.351799 8.814967 9.512534 0.000000 7.746528 2.725967 7.967899 7.992656 2.867965 3.544655 9.029574 1.487888 5.124277 6.327201 3.995946 9.511783 10.225372 2.504590 0.000000 3.338125 8.237334 4.519157 2.954130 8.243333 8.994725 2.536841 9.139905 5.628762 4.238059 6.685365 1.507981 3.235415 9.772796 10.160677 0.000000 3.412286 8.740717 3.540909 3.691223 8.750603 9.079796 2.529068 10.063251 6.064660 4.988003 7.401259 3.115288 1.505900 10.687031 11.152274 3.128894 0.000000 8.237661 3.338141 8.244412 8.994090 4.519267 2.954150 9.140842 2.536856 5.628964 6.685370 4.237866 9.773346 10.162114 1.507982 3.235444 10.816986 11.388542 0.000000 8.740268 3.412149 8.750926 9.078197 3.540820 3.690922 10.063246 2.529092 6.064358 7.400990 4.987950 10.686567 11.152639 3.115471 1.505900 11.387350 12.101407 3.129121 0.000000 4.654420 9.517870 5.774736 4.216614 9.530206 10.291262 3.679557 10.346315 6.937995 5.521219 7.936871 2.493717 4.092698 10.935874 11.358850 1.330135 3.736893 12.016157 12.624776 0.000000 4.724411 9.990101 4.697627 4.986846 10.013231 10.247481 3.742434 11.341390 7.340178 6.280242 8.666836 4.184877 2.490250 11.926545 12.446563 4.104521 1.330833 12.573991 13.361830 4.365220 0.000000 9.518193 4.654447 9.531330 10.290589 5.774889 4.216629 10.347278 3.679593 6.938179 7.936827 5.521004 10.936413 11.360380 2.493716 4.092789 12.016121 12.626050 1.330135 3.737290 13.185458 13.794154 0.000000 9.989260 4.724153 10.013144 10.245318 4.697090 4.986494 11.341091 3.742614 7.339614 8.666388 6.280190 11.925781 12.446611 4.185585 2.490235 12.572323 13.361362 4.105366 1.330834 13.792379 14.628658 4.366513 0.000000 2.855775 2.944246 2.534407 3.789474 3.218824 3.182273 4.150759 4.514494 1.116838 2.178329 2.182062 5.236879 4.964958 5.250232 5.594748 6.079816 5.934550 5.753165 6.303572 7.401163 7.132905 7.057851 7.597516 0.000000 2.944191 2.855778 3.219665 3.181288 2.534030 3.790259 4.514457 4.150053 1.116841 2.182071 2.178334 5.249727 5.595001 5.236333 4.964092 5.752288 6.303739 6.079745 5.933920 7.056918 7.598000 7.401043 7.131813 1.783469 0.000000 2.399928 4.389147 3.558673 2.719384 4.628089 5.306183 3.144483 5.143379 2.172351 1.109428 2.785964 3.298713 4.585220 5.796172 6.234568 4.005981 5.448686 6.892563 7.465030 5.213443 6.754699 8.106129 8.670726 3.097579 2.514842 0.000000 2.402291 4.396478 3.085053 3.497566 5.014198 4.853028 2.691145 5.353231 2.173015 1.110695 2.711289 3.323560 3.905177 5.699184 6.670035 4.518680 5.137657 6.512159 7.695837 5.717582 6.347596 7.693256 8.990107 2.575868 3.100222 1.757601 0.000000 4.396414 2.402317 5.014433 4.852724 3.085614 3.497312 5.353065 2.690828 2.173006 2.711237 1.110693 5.698926 6.669919 3.322587 3.905249 6.511908 7.695798 4.517670 5.137552 7.693019 8.990071 5.716480 6.347586 3.100204 2.575907 2.509432 2.937122 0.000000 4.389171 2.399910 4.628016 5.305934 3.558545 2.719014 5.143921 3.145116 2.172347 2.786000 1.109434 5.796976 6.235021 3.299377 4.585802 6.893180 7.465433 4.006176 5.448954 8.106888 8.671268 5.213647 6.755155 2.514787 3.097581 3.176395 2.509524 1.757609 0.000000 3.692778 8.228792 4.664131 4.134949 8.595797 8.742598 2.113234 9.096876 5.702588 4.197804 6.532646 1.117612 2.647885 9.422705 10.332358 2.169647 3.321610 10.330447 11.489687 2.638684 4.120954 11.437263 12.746063 6.013217 6.220925 4.196431 3.916862 6.456997 6.381360 0.000000 2.951043 6.863916 4.252532 3.229927 7.184501 7.578729 2.117474 7.592040 4.447992 2.928450 5.156862 1.116386 3.419135 8.007113 8.760416 2.146731 4.178044 9.052931 9.997861 3.079613 5.289605 10.181527 11.213910 5.025783 4.885165 2.597838 2.850066 4.906617 5.167079 1.776964 0.000000 2.803967 7.380848 2.375761 3.850338 7.616964 7.457594 2.122748 8.785980 4.889779 4.036634 6.116648 3.443961 1.123636 9.264593 9.978023 4.235091 2.150334 9.769315 10.778939 5.177557 2.958686 10.968925 12.081502 4.493109 5.402900 4.844041 3.930119 6.636624 5.987880 3.651224 4.206608 0.000000 3.644196 8.378238 3.831651 4.517284 8.746218 8.554498 2.114484 9.577455 5.834126 4.626461 6.879446 2.735692 1.115699 9.910963 10.850420 3.645741 2.168890 10.531427 11.782639 4.262662 2.694780 11.667949 13.092230 5.685994 6.431788 5.163531 4.291443 7.186506 6.629617 2.403589 3.620053 1.785821 0.000000 8.228413 3.692778 8.596157 8.741196 4.664136 4.134975 9.096931 2.113231 5.702349 6.532299 4.197739 9.422336 10.332787 1.117612 2.647902 10.329473 11.489773 2.169646 3.321872 11.436263 12.746369 2.638689 4.121921 6.221273 6.012373 6.380367 6.457272 3.915968 4.197301 10.020302 8.535101 10.164955 10.708414 0.000000 6.863886 2.951044 7.185085 7.577857 4.252498 3.230062 7.592517 2.117475 4.447956 5.156656 2.928270 8.007299 8.761241 1.116385 3.419144 9.052651 9.998435 2.146725 4.178194 10.181299 11.214711 3.079570 5.290265 4.885824 5.025268 5.166131 4.906924 2.848725 2.598645 8.535643 7.181589 8.564981 9.073851 1.776961 0.000000 7.379968 2.804042 7.616842 7.455570 2.375914 3.850350 8.785323 2.122723 4.889256 6.116235 4.036788 9.263452 9.977614 3.443937 1.123634 9.767459 10.778150 4.235182 2.150349 10.966934 12.081012 5.177700 2.958264 5.402329 4.492104 5.987520 6.636615 3.930535 4.844555 10.164094 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12.952079 2.141705 4.342243 14.356468 13.836993 1.095428 4.371871 15.698323 15.103147 8.489804 8.007019 6.960469 7.520557 9.563975 9.978578 3.755897 4.085605 5.962684 5.088233 14.023142 12.909375 12.158740 13.602298 2.484599 4.476527 13.970117 13.442159 0.000000 5.428422 10.749240 6.346092 5.334945 10.735561 11.273700 4.016467 11.955029 7.993473 6.703494 9.098656 2.798050 4.308978 12.971736 12.548808 2.147834 4.221905 14.081637 13.592924 1.098014 4.221850 15.390679 14.832029 8.397723 7.947393 6.353355 6.917547 9.045554 9.450972 2.463611 3.453377 5.412229 4.119594 13.473801 12.479023 11.758420 13.070179 3.121021 4.750378 13.833468 13.340371 1.866245 0.000000 5.531388 10.932512 5.105076 6.244477 11.340638 10.758627 4.647962 12.354771 8.199882 7.141311 9.490931 4.921457 3.535632 12.931651 13.375578 4.340211 2.141634 13.830069 14.323019 4.383025 1.095448 15.094703 15.666763 7.979935 8.477667 7.518297 6.946713 9.966257 9.542003 5.118983 5.965771 4.084643 3.756148 13.570812 12.135888 12.893097 14.014926 4.452249 2.484746 13.447526 13.924309 4.506523 4.725955 0.000000 5.423966 10.741142 5.326442 6.342098 11.263325 10.725880 4.018310 11.950088 7.987148 6.701514 9.093109 4.312363 2.798454 12.545663 12.965512 4.203392 2.147907 13.602554 14.063260 4.204046 1.098016 14.839366 15.375783 7.934320 8.394822 6.922201 6.349713 9.448787 9.038408 4.142877 5.416011 3.451757 2.464081 13.054878 11.756524 12.471439 13.479920 4.717736 3.121153 13.362455 13.802324 4.694681 4.150588 1.866225 0.000000 10.955500 5.542457 10.785099 11.364967 6.250532 5.127367 12.374606 4.646549 8.218226 9.509169 7.152400 13.395839 12.951180 3.535327 4.911970 14.356680 13.837337 2.141710 4.343958 15.698693 15.102830 1.095426 4.371997 8.007664 8.491175 9.978814 9.563368 7.520675 6.959874 14.024380 12.911043 12.157146 13.600238 3.755849 4.085386 5.963393 5.086588 13.969795 13.444024 2.484614 4.480766 16.404770 16.188712 15.752750 15.596247 0.000000 10.748630 5.429040 10.734910 11.273706 6.347822 5.335290 11.953875 4.016752 7.993224 9.097764 6.702935 12.971511 12.546567 2.797982 4.309847 14.080845 13.591755 2.147831 4.225087 15.390146 14.830027 1.098015 4.224607 7.947186 8.398108 9.450171 9.043975 6.916927 6.352098 13.474032 12.479613 11.755630 13.066682 2.463534 3.452944 5.412998 4.118864 13.832111 13.340756 3.121021 4.755146 16.187852 15.763258 15.579124 15.203270 1.866245 0.000000 10.931732 5.530355 11.339442 10.757756 5.103971 6.242567 12.354400 4.647904 8.199047 9.490608 7.141060 12.932141 13.374551 4.922023 3.535663 13.829559 14.322725 4.340091 2.141630 15.094864 15.666319 4.384953 1.095450 8.476234 7.978948 9.542290 9.965940 6.947086 7.518266 13.572311 12.137022 12.891413 14.013413 5.121174 5.965844 4.084792 3.756199 13.445719 13.924650 4.449841 2.484736 15.752283 15.580433 16.364388 16.165870 4.507810 4.729959 0.000000 10.741696 5.423395 11.263374 10.726436 5.326012 6.340564 11.951120 4.018141 7.987359 9.093967 6.702086 12.547806 12.965735 4.311940 2.798527 13.603866 14.064139 4.201281 2.147907 14.841525 15.376395 4.202718 1.098015 8.394444 7.934403 9.039903 9.449622 6.350924 6.922929 13.058110 11.759258 12.471010 13.479583 4.143910 5.415627 3.452132 2.464159 13.362434 13.803876 4.714149 3.121151 15.597870 15.206624 16.166876 15.759376 4.692372 4.151219 1.866225 0.000000 0.6117373 0.0638019 0.0609514 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= 274 274 274 274 274 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 19701 NPrTT= 96700 LenC2= 14368 LenP2D= 42050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.45D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 268 268 268 268 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1790.62667913638 -1790.54235022740 0.084328908982 -1791.27196253207 -0.729612304672 -1791.41753711220 -0.145574580128 -1791.64741731610 -0.229880203900 -1791.65432773007 -0.006910413967 -1791.65662618975 -0.002298459685 -1791.65703092695 -0.000404737194 -1791.65705039708 -0.000019470134 -1791.65705630296 -0.000005905878 -1791.65720274811 -0.000146445153 -1791.65720496120 -0.000002213092 -1791.65720431266 0.000000648544 -1791.65720515152 -0.000000838862 -1791.65720515953 -0.000000008014 -1791.65720516083 -0.000000001291 -1791.65720516101 -0.000000000179 -1791.65720516103 -0.000000000026 -1791.65720516095 0.000000000080 -1791.65720516 19 1.787854599929e+03 -8.912076574724e+03 2.982629419042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. 3.57430415e-05 1.97428189e-03 3.05185145e+00 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 16 16 8 8 8 8 7 7 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 1 1 0.002887923 -0.038828053 0.127984394 -0.002888136 0.038976829 0.127933297 0.025274040 -0.124235161 -0.134118705 -0.043263776 0.179870082 -0.047645433 -0.025376626 0.124051259 -0.134277385 0.043373312 -0.179903851 -0.047427645 -0.034991912 -0.026584189 0.029036898 0.034988440 0.026648638 0.029000719 -0.000002085 0.000000651 -0.022015011 0.057520571 0.000726699 0.048567570 -0.057510488 -0.000718647 0.048590494 0.010558399 -0.001386088 0.010118393 0.012541573 -0.015649567 -0.002632145 -0.010560947 0.001399603 0.010115449 -0.012556378 0.015638885 -0.002644029 0.012697181 -0.001588440 -0.011620292 0.012910900 0.007845047 0.003850866 -0.012695266 0.001564794 -0.011622567 -0.012895134 -0.007858182 0.003867573 -0.019367969 0.011153932 0.006909092 -0.021505019 -0.003232115 -0.007104061 0.019374035 -0.011134559 0.006921661 0.021495191 0.003236253 -0.007126207 -0.000216583 0.004793253 0.003867256 0.000216877 -0.004794063 0.003870800 -0.007056024 0.000560455 -0.006909031 -0.007232071 -0.001217290 -0.008576150 0.007226112 0.001216231 -0.008578323 0.007054854 -0.000558380 -0.006912071 0.004557653 0.002903581 -0.005754467 -0.001147464 -0.001315713 -0.002177738 -0.001977397 0.007149638 0.006382003 0.003378335 0.004302223 -0.003077912 -0.004557012 -0.002914131 -0.005750402 0.001145990 0.001311470 -0.002179310 0.001986974 -0.007140045 0.006390329 -0.003384239 -0.004307933 -0.003068977 -0.001524058 0.001005143 0.002894775 -0.001233841 0.002202680 -0.003633672 0.001522447 -0.000998137 0.002898239 0.001236034 -0.002206432 -0.003628263 -0.002678711 0.009276513 -0.005749601 -0.001498519 -0.010032409 0.009760042 -0.005196838 0.007495768 -0.006736495 0.001531532 -0.011911896 0.007371928 0.002682907 -0.009282890 -0.005736223 0.001493379 0.010046380 0.009746182 0.005199097 -0.007504328 -0.006724644 -0.001537259 0.011926491 0.007348800 0.179903851 0.036982642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1791.81631142125 -1791.81636539317 -0.000053971916 -1791.81635575300 0.000009640173 -1791.81636571908 -0.000009966083 -1791.81649680671 -0.000131087629 -1791.81649786130 -0.000001054589 -1791.81649607169 0.000001789612 -1791.81649863968 -0.000002567990 -1791.81649887722 -0.000000237541 -1791.81649887866 -0.000000001439 -1791.81649887952 -0.000000000859 -1791.81649887961 -0.000000000097 -1791.81649887960 0.000000000010 -1791.81649888 13 1.784731255159e+03 -8.700690127585e+03 2.880010136302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. (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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74109 1.22729 0.97866 1.00472 1.14831 0.58760 1.79771 1.79592 1.79604 0.21038 0.20801 0.20977 0.69391 0.69861 0.68081 0.55146 0.23946 0.46026 0.74109 1.22729 0.97866 1.00472 1.14831 0.58760 1.79770 1.79592 1.79604 0.21038 0.20801 0.20977 0.69390 0.69861 0.68082 0.55145 0.23946 0.46026 1.13287 0.85890 0.97871 1.02324 1.22749 0.89878 1.13189 0.50761 0.32990 0.44582 1.13287 0.85890 0.97876 1.02316 1.22735 0.89771 1.13297 0.50748 0.32943 0.44632 1.13287 0.85890 0.97871 1.02324 1.22750 0.89896 1.13171 0.50761 0.33001 0.44573 1.13287 0.85890 0.97876 1.02315 1.22733 0.89753 1.13316 0.50747 0.32933 0.44642 1.15980 0.83047 0.85556 0.82635 0.97069 0.91321 0.99978 0.27787 0.06089 0.39721 1.15980 0.83047 0.85555 0.82634 0.97061 0.91319 0.99987 0.27785 0.06091 0.39726 1.17422 0.81428 0.72048 0.63134 0.81059 0.97972 0.89700 -0.01305 0.14972 0.10282 1.17443 0.81401 0.73114 0.75221 0.78237 0.96993 0.86143 0.07246 0.27088 0.13984 1.17443 0.81401 0.73114 0.75221 0.78240 0.96993 0.86140 0.07247 0.27089 0.13984 1.17433 0.81420 0.73715 0.66543 0.90423 0.81108 0.92142 0.18338 0.10831 0.16667 1.17434 0.81420 0.73721 0.66561 0.90615 0.80944 0.92088 0.18641 0.10672 0.16428 1.17433 0.81420 0.73715 0.66539 0.90432 0.81100 0.92140 0.18332 0.10826 0.16680 1.17434 0.81420 0.73721 0.66564 0.90609 0.80949 0.92087 0.18647 0.10674 0.16409 1.17450 0.81417 0.76633 0.43223 0.90281 0.75458 0.91409 -0.04107 0.20107 0.04608 1.17450 0.81417 0.76629 0.43256 0.90228 0.75565 0.91356 -0.03888 0.19939 0.04744 1.17450 0.81417 0.76634 0.43219 0.90264 0.75466 0.91416 -0.04097 0.20085 0.04601 1.17450 0.81417 0.76628 0.43260 0.90247 0.75557 0.91346 -0.03891 0.19959 0.04752 1.17446 0.81430 0.75567 0.59075 0.91260 0.76401 0.93084 0.12825 0.26657 0.23914 1.17446 0.81429 0.75566 0.59097 0.91110 0.76554 0.93073 0.12848 0.26547 0.23927 1.17446 0.81430 0.75566 0.59075 0.91248 0.76417 0.93081 0.12841 0.26653 0.23910 1.17446 0.81429 0.75566 0.59096 0.91120 0.76539 0.93075 0.12828 0.26551 0.23932 0.50302 0.22506 0.50302 0.22504 0.50514 0.22269 0.50517 0.22283 0.50517 0.22280 0.50515 0.22272 0.50794 0.26087 0.50713 0.24332 0.50735 0.24389 0.50789 0.26144 0.50794 0.26083 0.50712 0.24336 0.50736 0.24387 0.50789 0.26149 0.51088 0.23410 0.51075 0.23263 0.51088 0.23421 0.51074 0.23251 0.51227 0.26668 0.51285 0.27705 0.51227 0.26676 0.51285 0.27723 0.51227 0.26667 0.51285 0.27704 0.51227 0.26677 0.51285 0.27725 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 49 S S O O O O N N 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 H H 0.969989 0.970005 -0.535213 -0.534947 -0.535242 -0.534923 -0.291836 -0.291879 -0.267117 -0.568704 -0.568715 -0.486203 -0.485237 -0.486193 -0.485137 0.035212 0.033045 0.035450 0.032750 -0.576574 -0.575960 -0.576685 -0.575825 0.271925 0.271940 0.272161 0.272005 0.272034 0.272135 0.231196 0.249555 0.248765 0.230673 0.231234 0.249517 0.248770 0.230624 0.255022 0.256622 0.254908 0.256743 0.221053 0.210107 0.220974 0.209922 0.221066 0.210113 0.220968 0.209906 0.00000 2.31735657e-04 7.18138711e-04 3.17483851e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0006 0.0018 8.0696 8.0696 -125.2852 -167.6005 -154.8857 0.2551 -0.0017 -0.0002 23.9720 -18.3434 -5.6285 0.2551 -0.0017 -0.0002 0.0038 -0.0305 -61.7758 0.0182 -0.0169 61.9210 -0.0115 -0.0330 -0.0757 -0.2816 -18431.3479 -1931.7677 -776.7521 -23.0634 0.8380 -34.4076 0.6781 0.8373 0.4918 -3869.4213 -3313.2447 -411.8721 0.1150 0.2841 -10.5336 0 -1791.8164989 8.2E-9 2.466E-5 17.8225701,-13.6378917,-4.1846785,0.1896413,-0.0013005,-0.0001363 C01 [X(C15H26N2O4S2)] 0.0002317 0.0007181 3.1748385 @ -0.000062904 0.000065053 0.000059027 0.000068592 -0.000064906 0.000059152 -0.000008899 -0.000060052 -0.000019064 -0.000011082 0.000000525 -0.000013171 0.000009165 0.000059458 -0.000016700 0.000011715 -0.000000192 -0.000013063 -0.000042252 0.000041016 -0.000061360 0.000047794 -0.000043756 -0.000060052 0.000000172 -0.000001414 -0.000007940 0.000048724 0.000015180 0.000068399 -0.000048968 -0.000015942 0.000068508 0.000071267 -0.000054985 0.000002471 0.000002090 -0.000016830 -0.000004697 -0.000074370 0.000061664 0.000000318 -0.000005121 0.000013566 -0.000008740 -0.000020377 -0.000003743 -0.000011919 0.000012797 0.000015234 0.000018425 0.000014779 0.000008521 -0.000013887 -0.000014935 -0.000020253 0.000016240 -0.000009895 -0.000002200 -0.000006561 -0.000013224 0.000007480 0.000002991 0.000013030 0.000006236 -0.000004896 0.000016381 -0.000012425 0.000004681 0.000000008 -0.000002119 -0.000001295 0.000000159 0.000002637 -0.000001361 0.000005180 -0.000001882 -0.000009589 -0.000006970 -0.000015502 -0.000022082 0.000006243 0.000016387 -0.000022922 -0.000004880 0.000002833 -0.000008516 -0.000005180 -0.000000695 -0.000000957 -0.000007329 0.000014713 0.000011830 0.000007529 0.000000806 -0.000004436 0.000009766 -0.000008900 0.000004313 0.000004816 0.000003055 0.000000049 0.000005287 -0.000015861 0.000011928 -0.000009712 0.000000314 -0.000003371 -0.000010048 0.000005680 0.000004673 -0.000006503 0.000010004 -0.000003898 0.000001014 -0.000010816 -0.000000110 0.000007408 -0.000006547 -0.000004665 -0.000001148 0.000008160 -0.000000138 0.000011117 0.000012728 0.000003812 0.000011848 0.000003679 -0.000002241 0.000008686 -0.000004886 0.000001046 0.000011375 0.000000764 -0.000006431 -0.000011769 -0.000013568 0.000003807 -0.000011427 -0.000003102 -0.000002216 -0.000009297 0.000005944 0.000000887 -0.000010651 -0.000001061 -0.000006281 336.30149999999975 AuxInfo=1/0/N:20,21,22,23,16,17,18,19,9,12,13,14,15,10,11,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15)(16,17)(18,19,20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.1,19.1,20.1,21.1/rA:49SSO1O1O1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s2s9;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000237368 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C15H26N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.30149999999975 0 1 AuxInfo=1/0/N:20,21,22,23,16,17,18,19,9,12,13,14,15,10,11,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15)(16,17)(18,19,20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.1,19.1,20.1,21.1/rA:49SSO1O1O1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s2s9;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13236.inp" -scrdir="/scratch/" chk=000237368-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 000237368 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 32 32 16 16 16 16 14 14 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 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 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| 0.000076 0.000025 0.040406 0.015753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.091761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2244.1322863681 298 680 298 97 97 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 49 49 49 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 0 336.30149999999975 AuxInfo=1/0/N:20,21,22,23,16,17,18,19,9,12,13,14,15,10,11,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15)(16,17)(18,19,20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.1,19.1,20.1,21.1/rA:49SSO1O1O1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s2s9;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.657066 0.000000 1.633588 5.908293 0.000000 1.633706 5.913375 2.850514 0.000000 5.908203 1.633586 6.370733 5.704132 0.000000 5.913416 1.633709 5.704267 6.382813 2.850513 0.000000 1.905205 7.125842 2.899002 2.897306 7.477772 7.480807 0.000000 7.125869 1.905201 7.477922 7.480746 2.898925 2.897384 8.334362 0.000000 2.836508 2.836499 3.342662 3.346773 3.342479 3.346897 4.321128 4.321143 0.000000 1.934760 4.220330 2.873586 2.873572 4.735246 4.739439 2.934134 5.416192 1.533083 0.000000 4.220339 1.934757 4.735299 4.739447 2.873595 2.873537 5.416166 2.934158 1.533085 2.486790 0.000000 2.819599 7.978155 4.051040 3.003397 8.073088 8.520599 1.498101 9.180983 5.221044 3.908217 6.306001 0.000000 2.820164 7.973275 3.006936 4.052071 8.513362 8.070626 1.498045 9.176246 5.217420 3.905731 6.300687 2.590446 0.000000 7.977652 2.819619 8.072734 8.520208 4.051363 3.003544 9.180299 1.498104 5.220673 6.305348 3.907626 10.178081 9.838362 0.000000 7.973795 2.820227 8.513840 8.071042 3.006895 4.051889 9.176857 1.498074 5.217805 6.301332 3.906328 9.839784 10.170675 2.590531 0.000000 3.495381 8.911534 4.435772 3.270675 8.856353 9.352593 2.600402 10.283126 6.143342 5.019178 7.398572 1.519644 3.237776 11.285025 10.914499 0.000000 3.487922 8.895030 3.256321 4.434398 9.334872 8.839512 2.601210 10.267934 6.129538 5.009410 7.383768 3.244963 1.520017 10.900516 11.268963 3.164207 0.000000 8.911869 3.496129 8.856765 9.353217 4.437153 3.271384 10.283175 2.600467 6.143780 7.398640 5.019251 11.285752 10.913782 1.519642 3.237594 12.286296 11.857278 0.000000 8.894543 3.487221 9.334248 8.838901 3.255443 4.433301 10.267655 2.601253 6.128984 7.383555 5.009267 10.900987 11.268119 3.245728 1.520025 11.856880 12.257884 3.164846 0.000000 4.833809 10.243628 5.684458 4.582687 10.160283 10.704964 3.723082 11.576070 7.481360 6.311300 8.700421 2.535051 4.089428 12.592588 12.174839 1.354891 3.804990 13.620220 13.134675 0.000000 4.826392 10.227883 4.567714 5.681103 10.687836 10.142590 3.724610 11.562768 7.468745 6.303850 8.687622 4.096426 2.535348 12.162272 12.578741 3.796995 1.354859 13.135660 13.593492 3.985807 0.000000 10.243687 4.834638 10.160334 10.705552 5.686317 4.583301 11.575682 3.723289 7.481627 8.700157 6.311176 12.593018 12.173506 2.535016 4.089771 13.620011 13.134488 1.354892 3.807063 14.949966 14.395761 0.000000 10.227666 4.825603 10.687247 10.142308 4.566915 5.679518 11.562925 3.724533 7.468367 8.687757 6.303929 12.163351 12.578212 4.096700 2.535389 13.135836 13.593700 3.796302 1.354855 14.396645 14.925760 3.986670 0.000000 2.998055 2.999679 2.919996 3.697216 3.693114 2.926761 4.622113 4.624899 1.105916 2.176076 2.176119 5.682984 5.255355 5.261698 5.683277 6.469627 6.000558 6.021527 6.460330 7.818175 7.332707 7.353345 7.809442 0.000000 2.999780 2.998130 3.693513 2.926692 2.919850 3.697552 4.624817 4.622036 1.105913 2.176126 2.176085 5.261901 5.683061 5.682799 5.255560 6.021026 6.461211 6.470476 5.999836 7.353053 7.810346 7.819050 7.332182 1.792588 0.000000 2.436275 4.620218 3.743130 2.969672 4.934523 5.437757 2.972404 5.615025 2.225893 1.101458 2.827001 3.597441 4.199103 6.667446 6.300008 4.842254 5.396101 7.843591 7.453212 6.062498 6.628439 9.122683 8.705238 3.124084 2.549442 0.000000 2.436809 4.620024 2.973617 3.743092 5.433843 4.938206 2.970060 5.615244 2.225844 1.101454 2.825175 4.198615 3.592221 6.305142 6.663752 5.399341 4.829396 7.470623 7.832069 6.628474 6.052490 8.719356 9.114526 2.550599 3.124201 1.817299 0.000000 4.620156 2.436817 5.433985 4.938428 2.973802 3.743053 5.615242 2.969869 2.225864 2.825261 1.101450 6.306036 6.663095 4.197804 3.592938 7.471005 7.832255 5.399268 4.829594 8.720259 9.114392 6.628275 6.053128 3.124205 2.550600 2.723921 3.271908 0.000000 4.620100 2.436266 4.934357 5.437667 3.743153 2.969467 5.614967 2.972662 2.225875 2.826917 1.101462 6.668107 6.299145 3.596696 4.199926 7.843472 7.453053 4.841876 5.396220 9.122853 8.704547 6.061709 6.628724 2.549441 3.124081 3.276914 2.723723 1.817301 0.000000 3.747135 8.674064 4.916157 4.071331 8.847791 9.267796 2.082267 9.720133 5.972934 4.549410 6.899668 1.108081 2.847893 10.703121 10.373403 2.170527 3.629577 11.896058 11.522646 2.662586 4.214531 13.172385 12.753044 6.485442 6.110277 4.120099 4.666586 6.814819 7.159945 0.000000 2.827929 7.420256 4.329485 2.605711 7.364696 8.138117 2.095245 8.584889 4.795317 3.597207 5.799826 1.107457 3.475812 9.691541 9.110839 2.144801 4.226493 10.796124 10.147708 3.164365 5.169750 12.103603 11.379679 5.426518 4.686184 3.058139 4.117471 5.658992 6.295747 1.783290 0.000000 2.836530 7.414719 2.625219 4.339024 8.131468 7.363459 2.095497 8.576790 4.792803 3.594105 5.791273 3.475974 1.107460 9.106414 9.680885 4.225821 2.145181 10.160378 10.778577 5.166963 3.163310 11.389350 12.088420 4.683752 5.429033 4.114696 3.049783 6.285335 5.646857 3.779378 4.190570 0.000000 3.749531 8.678054 4.078797 4.914100 9.267835 8.854198 2.081799 9.725631 5.976740 4.554344 6.903670 2.841080 1.108102 10.383443 10.704839 3.607697 2.170651 11.545401 11.887853 4.187802 2.662825 12.772772 13.168001 6.111764 6.490533 4.673526 4.124793 7.163205 6.819440 2.649479 3.778991 1.783056 0.000000 8.672953 3.746998 8.846862 9.266876 4.916416 4.071357 9.718720 2.082301 5.972077 6.898392 4.548357 10.702496 10.371153 1.108083 2.848419 11.894818 11.521301 2.170512 3.631424 13.171505 12.750968 2.662539 4.216305 6.109667 6.484796 7.158602 6.813269 4.665241 4.118864 11.135448 10.209063 9.638431 10.820961 0.000000 7.419166 2.827429 7.363780 8.137088 4.329203 2.605436 8.583708 2.095235 4.794395 5.798613 3.596071 9.690953 9.108935 1.107461 3.475870 10.794715 10.146678 2.144763 4.226757 12.102391 11.377997 3.164100 5.169712 4.685484 5.425773 6.294519 5.657576 4.116179 3.056845 10.209109 9.311217 8.306613 9.655587 1.783270 0.000000 7.415798 2.837201 8.132576 7.364465 2.625862 4.339522 8.577804 2.095499 4.793731 5.792396 3.595175 9.108243 9.681358 3.476001 1.107451 10.161663 10.779972 4.226125 2.145176 11.391295 12.089576 5.167601 3.163510 5.429831 4.684512 5.648129 6.286434 3.050915 4.115867 9.640997 8.308870 9.298307 10.205811 3.779316 4.190558 0.000000 8.679296 3.749755 9.268910 8.855322 4.078926 4.913913 9.727102 2.081809 5.977703 6.905062 4.555495 10.385870 10.705592 2.840548 1.108100 11.547151 11.889319 3.606205 2.170666 12.775265 13.169084 4.186460 2.662875 6.491258 6.112484 6.821122 7.164649 4.126156 4.674946 10.824330 9.658456 10.206111 11.148994 2.649398 3.778918 1.783057 0.000000 3.207530 8.554221 3.993612 2.705220 8.408223 8.911028 2.939641 10.063352 5.838899 4.933254 7.210288 2.227512 3.582178 11.054439 10.690390 1.098513 3.289102 11.947525 11.521346 2.133553 4.075961 13.295738 12.816221 6.063888 5.601490 4.903478 5.435199 7.371682 7.734779 3.128177 2.593631 4.418718 4.216234 11.747791 10.574698 9.954647 11.408460 0.000000 3.195631 8.527971 2.678980 3.993696 8.884652 8.381045 2.939740 10.038011 5.816550 4.916207 7.186282 3.592702 2.227554 10.665074 11.029225 3.303694 1.098476 11.511163 11.909151 4.101999 2.133670 12.804999 13.258467 5.570947 6.048593 5.425826 4.882809 7.715769 7.343238 4.239000 4.418021 2.594673 3.128075 11.372161 9.925909 10.553633 11.732134 3.052800 0.000000 8.555368 3.208533 8.409500 8.912356 3.995060 2.706396 10.064282 2.939565 5.840008 7.211122 4.933893 11.055896 10.690715 2.227535 3.581382 11.948181 11.522868 1.098511 3.288084 13.296529 12.817307 2.133556 4.073353 5.602665 6.065370 7.735644 7.372111 5.435649 4.903708 11.749730 10.576798 9.954344 11.407845 3.128174 2.593806 4.418834 4.214348 11.520799 11.084756 0.000000 8.526522 3.194662 8.883244 8.379361 2.677418 3.992679 10.036695 2.939932 5.815206 7.185161 4.915405 10.664281 11.027516 3.594240 2.227525 11.509419 11.908374 3.306225 1.098477 12.803702 13.257567 4.106155 2.133665 6.047025 5.569374 7.342397 7.714737 4.882243 5.425388 11.372160 9.925668 10.551409 11.729839 4.241367 4.418728 2.594419 3.128072 11.081956 11.471609 3.053780 0.000000 5.541396 10.954978 6.248285 5.126547 10.784609 11.363827 4.646350 12.374565 8.217569 7.152235 9.509055 3.535352 4.911800 13.394993 12.952079 2.141706 4.342243 14.356469 13.836994 1.095428 4.371871 15.698323 15.103147 8.489804 8.007019 6.960469 7.520558 9.563975 9.978578 3.755897 4.085605 5.962685 5.088234 14.023142 12.909376 12.158740 13.602299 2.484599 4.476528 13.970117 13.442160 0.000000 5.428422 10.749241 6.346092 5.334945 10.735561 11.273700 4.016467 11.955029 7.993473 6.703494 9.098656 2.798050 4.308978 12.971736 12.548808 2.147835 4.221905 14.081637 13.592925 1.098014 4.221849 15.390679 14.832029 8.397723 7.947393 6.353355 6.917548 9.045554 9.450972 2.463611 3.453378 5.412229 4.119593 13.473802 12.479024 11.758420 13.070179 3.121022 4.750378 13.833468 13.340371 1.866245 0.000000 5.531388 10.932511 5.105076 6.244477 11.340638 10.758627 4.647961 12.354770 8.199881 7.141311 9.490930 4.921457 3.535631 12.931650 13.375578 4.340211 2.141634 13.830068 14.323019 4.383025 1.095448 15.094702 15.666762 7.979934 8.477667 7.518297 6.946713 9.966257 9.542002 5.118982 5.965771 4.084642 3.756148 13.570812 12.135888 12.893097 14.014926 4.452249 2.484746 13.447525 13.924309 4.506524 4.725955 0.000000 5.423966 10.741142 5.326442 6.342098 11.263325 10.725881 4.018310 11.950088 7.987147 6.701514 9.093109 4.312363 2.798454 12.545663 12.965512 4.203392 2.147907 13.602554 14.063261 4.204046 1.098017 14.839366 15.375783 7.934320 8.394823 6.922201 6.349713 9.448786 9.038407 4.142876 5.416011 3.451757 2.464081 13.054878 11.756524 12.471439 13.479921 4.717736 3.121154 13.362455 13.802325 4.694681 4.150587 1.866225 0.000000 10.955500 5.542457 10.785100 11.364968 6.250532 5.127367 12.374607 4.646549 8.218226 9.509170 7.152401 13.395840 12.951181 3.535328 4.911970 14.356680 13.837338 2.141710 4.343958 15.698693 15.102830 1.095425 4.371996 8.007664 8.491175 9.978814 9.563369 7.520675 6.959874 14.024381 12.911043 12.157147 13.600239 3.755849 4.085387 5.963393 5.086588 13.969795 13.444024 2.484615 4.480766 16.404771 16.188713 15.752750 15.596247 0.000000 10.748629 5.429040 10.734911 11.273706 6.347821 5.335289 11.953875 4.016752 7.993224 9.097764 6.702935 12.971511 12.546567 2.797981 4.309846 14.080844 13.591755 2.147830 4.225086 15.390146 14.830027 1.098016 4.224607 7.947185 8.398107 9.450171 9.043974 6.916927 6.352098 13.474032 12.479612 11.755630 13.066682 2.463533 3.452944 5.412998 4.118863 13.832111 13.340756 3.121020 4.755146 16.187853 15.763258 15.579123 15.203270 1.866245 0.000000 10.931731 5.530355 11.339442 10.757755 5.103971 6.242567 12.354399 4.647904 8.199047 9.490608 7.141060 12.932141 13.374552 4.922023 3.535663 13.829558 14.322724 4.340091 2.141630 15.094863 15.666318 4.384954 1.095451 8.476234 7.978948 9.542290 9.965940 6.947086 7.518267 13.572311 12.137022 12.891413 14.013413 5.121174 5.965845 4.084793 3.756199 13.445719 13.924650 4.449842 2.484735 15.752283 15.580434 16.364387 16.165870 4.507810 4.729960 0.000000 10.741696 5.423395 11.263374 10.726436 5.326011 6.340564 11.951120 4.018141 7.987360 9.093966 6.702086 12.547806 12.965735 4.311940 2.798527 13.603865 14.064139 4.201280 2.147906 14.841525 15.376394 4.202718 1.098016 8.394444 7.934403 9.039904 9.449622 6.350924 6.922930 13.058111 11.759258 12.471010 13.479583 4.143909 5.415627 3.452132 2.464158 13.362433 13.803876 4.714149 3.121151 15.597871 15.206624 16.166875 15.759376 4.692372 4.151219 1.866226 0.000000 C15H26N2O4S2 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 0 336.30149999999975 AuxInfo=1/0/N:20,21,22,23,16,17,18,19,9,12,13,14,15,10,11,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15)(16,17)(18,19,20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.1,19.1,20.1,21.1/rA:49SSO1O1O1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s2s9;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6117374 0.0638019 0.0609514 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= 19701 NPrTT= 96700 LenC2= 14368 LenP2D= 42050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.45D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 268 268 268 268 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1790.69838261265 -1789.75761843493 0.940764177717 -1790.43347373487 -0.675855299935 -1790.23689690479 0.196576830079 -1791.79391686468 -1.557019959896 -1791.80130388823 -0.007387023541 -1791.81386115754 -0.012557269313 -1791.81569494541 -0.001833787875 -1791.81627566366 -0.000580718250 -1791.81637788531 -0.000102221651 -1791.81640076376 -0.000022878441 -1791.81649655227 -0.000095788515 -1791.81648713239 0.000009419882 -1791.81649901488 -0.000011882491 -1791.81649913473 -0.000000119850 -1791.81649920430 -0.000000069572 -1791.81649921258 -0.000000008280 -1791.81649921340 -0.000000000824 -1791.81649921356 -0.000000000160 -1791.81649921360 -0.000000000034 -1791.81649921351 0.000000000091 -1791.81649921 21 1.784731251456e+03 -8.700690220435e+03 2.880010183397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523304 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= 600000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 6.16D+02 1.12D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 4.62D+02 4.03D+00. 147 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.19D+00 2.37D-01. 147 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 4.57D-04 2.05D-03. 83 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 6.00D-08 1.72D-05. 9 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 4.74D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.27D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 682 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.181 0.092 204.861 0.000 0.027 188.216 579.972 0.184 462.351 0.001 0.032 431.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5366.400S 2018-01-10T05:26:54.000+01:00 -88.29858 -88.29858 -18.77214 -18.77214 -18.77213 -18.77213 -14.04960 -14.04960 -9.97172 -9.97171 -9.94983 -9.94983 -9.94967 -9.94966 -9.94331 -9.91020 -9.91020 -9.91005 -9.91004 -9.89941 -9.89940 -9.89935 -9.89935 -7.89005 -7.89004 -5.91005 -5.91004 -5.90841 -5.90841 -5.90682 -5.90682 -0.97717 -0.97690 -0.88496 -0.88494 -0.85001 -0.85000 -0.77849 -0.72487 -0.72487 -0.72044 -0.70579 -0.69742 -0.65230 -0.64289 -0.64288 -0.61395 -0.57846 -0.55849 -0.55802 -0.51905 -0.51435 -0.51049 -0.51044 -0.47645 -0.47351 -0.47095 -0.45269 -0.45139 -0.44908 -0.43123 -0.42693 -0.41721 -0.41635 -0.41114 -0.40116 -0.39961 -0.39021 -0.38754 -0.38742 -0.38372 -0.37550 -0.37395 -0.36920 -0.35604 -0.35328 -0.35297 -0.35293 -0.33971 -0.32719 -0.32711 -0.31195 -0.31192 -0.27052 -0.27010 -0.25407 -0.25113 -0.25108 -0.24955 -0.24885 -0.24441 -0.24419 -0.24086 -0.22164 -0.22163 -0.21621 -0.21538 -0.10901 -0.09418 -0.05587 -0.05151 -0.04592 -0.03495 -0.03408 -0.01543 -0.01535 -0.00609 0.00383 0.00736 0.05946 0.05967 0.08142 0.08926 0.09262 0.10296 0.10748 0.11093 0.11274 0.11324 0.11473 0.11521 0.11656 0.12486 0.12544 0.13723 0.13738 0.13989 0.14790 0.14902 0.15762 0.16020 0.16092 0.16230 0.16596 0.16606 0.16679 0.17187 0.17524 0.19290 0.19371 0.20704 0.20935 0.21501 0.22807 0.22844 0.22913 0.24392 0.25113 0.25486 0.26059 0.26330 0.27820 0.27969 0.28043 0.28421 0.28580 0.29399 0.29591 0.30600 0.31198 0.31351 0.31477 0.32327 0.33073 0.33184 0.33456 0.34498 0.34536 0.35541 0.35718 0.36389 0.36854 0.38245 0.38943 0.39282 0.39591 0.39733 0.40226 0.40361 0.42571 0.43230 0.45145 0.49633 0.49940 0.50369 0.50812 0.51097 0.51317 0.52501 0.53753 0.53869 0.55419 0.56212 0.56362 0.57490 0.58386 0.58698 0.59131 0.61562 0.61943 0.61970 0.62593 0.62921 0.69159 0.70431 0.71151 0.71222 0.72071 0.72588 0.75596 0.76183 0.76672 0.77691 0.79085 0.79432 0.79451 0.81348 0.81823 0.83036 0.83737 0.84512 0.86177 0.87882 0.88619 0.90567 0.90903 0.91282 0.91952 0.94772 0.96424 0.96458 0.96483 0.96959 0.98322 0.99899 1.00646 1.04731 1.04860 1.06379 1.07678 1.07950 1.08421 1.10695 1.11387 1.12037 1.13206 1.13346 1.14881 1.18411 1.19100 1.19146 1.20841 1.23968 1.25414 1.26777 1.27485 1.28083 1.29892 1.37871 1.38874 1.39603 1.39906 1.41482 1.45174 1.46448 1.55647 1.57539 5.08601 5.09284 5.14722 5.15474 5.16625 5.19424 7.31178 7.37648 22.34350 22.34523 22.41832 22.41906 22.46184 22.54245 22.54582 22.56125 22.60744 22.61123 22.62443 22.67598 22.67604 22.70337 22.70552 31.44899 31.44975 41.41633 41.43117 41.43369 41.43840 191.53955 191.61413 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 49 S S O O O O N N 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 H H 0.969989 0.970005 -0.535212 -0.534947 -0.535241 -0.534924 -0.291836 -0.291879 -0.267117 -0.568704 -0.568714 -0.486205 -0.485236 -0.486196 -0.485136 0.035214 0.033045 0.035451 0.032750 -0.576574 -0.575959 -0.576685 -0.575825 0.271925 0.271940 0.272162 0.272005 0.272034 0.272134 0.231197 0.249556 0.248764 0.230672 0.231235 0.249518 0.248769 0.230623 0.255021 0.256623 0.254907 0.256744 0.221054 0.210107 0.220973 0.209921 0.221067 0.210113 0.220967 0.209906 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 S S O O O O N N C C C C C C C C C C C C C C C 0.969989 0.970005 -0.535212 -0.534947 -0.535241 -0.534924 -0.291836 -0.291879 0.276749 -0.024538 -0.024546 -0.005452 -0.005799 -0.005443 -0.005743 0.290235 0.289668 0.290358 0.289494 -0.145413 -0.145065 -0.145505 -0.144952 0.00000 5.62920505e-05 2.90557854e-03 3.17483680e+00 3.96180645e+02 9.24630727e-02 2.04861070e+02 2.63302840e-04 2.70766877e-02 1.88215851e+02 -8.8273 -8.5576 -4.3125 0.0007 0.0008 0.0024 4.7763 11.0393 11.8404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.8177 -4.8807 11.7153 15.3044 19.9555 23.1837 34.1322 50.8341 63.8866 76.1952 84.9691 85.2120 86.3653 86.4507 101.3668 103.6784 107.3719 148.5876 149.6872 184.1781 185.2697 214.5263 216.7044 218.0983 226.7139 230.9381 257.2320 260.3223 266.2723 320.4733 322.1376 322.1981 331.3696 365.9307 368.4980 371.3562 387.8502 437.4983 444.5018 444.6742 461.7958 522.1830 537.3683 562.6432 626.9232 631.2088 631.2942 642.0825 654.6939 779.0073 800.7815 807.3831 811.9265 830.0707 830.5044 863.6233 863.6362 907.2586 915.1260 915.8823 918.2050 919.4734 929.5107 947.8967 948.0013 954.0894 954.1044 981.4424 981.4742 1007.7140 1008.2528 1022.9882 1023.0107 1032.5798 1034.8212 1055.9050 1056.7338 1058.0906 1103.8542 1137.5996 1137.7167 1152.1307 1152.6366 1211.9523 1239.4876 1239.4982 1245.8822 1259.7051 1269.6923 1270.1821 1280.7898 1280.8415 1287.4794 1288.1980 1300.5031 1325.1948 1325.2606 1332.9415 1333.7082 1348.8922 1407.4301 1413.5663 1416.2233 1416.2788 1417.5161 1417.7162 1427.7051 1427.7412 1427.8038 1427.8848 1488.1110 1655.1118 1655.1151 1656.1612 1656.1715 2978.2596 2978.2813 2981.4053 2981.4507 3010.9122 3035.8956 3035.9152 3039.0243 3039.0429 3050.2280 3053.4951 3076.4586 3084.6320 3084.6345 3085.2237 3085.2458 3117.9978 3118.0014 3121.2121 3121.2154 3139.3083 3143.5840 3194.6092 3194.6121 3195.6798 3195.6979 4.2752 4.4202 7.5239 3.2911 3.8499 3.0467 3.6862 4.6403 4.0387 4.5765 2.8282 2.8596 3.3698 3.0538 6.0247 4.1126 1.9624 2.5800 2.9699 3.6846 3.8109 5.0086 4.3333 5.8114 5.7579 5.3617 3.3344 2.8893 4.4559 5.6867 2.9538 3.0507 4.4223 2.6964 1.9049 2.6926 6.4820 6.1204 1.8455 1.8494 4.4503 2.9210 1.9742 3.2451 3.2977 1.6653 1.6650 3.1406 4.2510 1.1223 16.7632 15.9825 1.4513 3.3093 3.3289 1.5287 1.5286 4.3735 1.6598 1.6616 2.2931 2.2001 4.4238 1.3625 1.3580 1.3566 1.3565 1.6626 1.6626 1.1600 1.1610 1.4280 1.4218 5.1627 1.7435 3.1609 2.4603 2.3775 1.1219 2.1238 2.1247 3.0096 2.9481 1.1794 1.2201 1.2197 1.3055 1.2154 1.2470 1.2512 1.2231 1.2232 1.1489 1.1458 1.0879 1.1785 1.1779 1.2046 1.2003 1.3193 1.1184 1.0910 1.0894 1.0895 1.0837 1.0840 1.1759 1.1791 1.1768 1.1732 1.0836 4.6181 4.6181 4.5705 4.5705 1.0583 1.0583 1.0594 1.0594 1.0592 1.1015 1.1015 1.1020 1.1020 1.0559 1.0552 1.1052 1.0613 1.0613 1.0614 1.0614 1.0947 1.0947 1.0946 1.0946 1.1108 1.1099 1.1137 1.1137 1.1136 1.1136 0.0002 0.0001 0.0006 0.0005 0.0009 0.0010 0.0025 0.0071 0.0097 0.0157 0.0120 0.0122 0.0148 0.0134 0.0365 0.0260 0.0133 0.0336 0.0392 0.0736 0.0771 0.1358 0.1199 0.1629 0.1744 0.1685 0.1300 0.1154 0.1861 0.3441 0.1806 0.1866 0.2861 0.2127 0.1524 0.2188 0.5745 0.6902 0.2148 0.2155 0.5592 0.4693 0.3359 0.6053 0.7636 0.3909 0.3910 0.7629 1.0735 0.4013 6.3334 6.1384 0.5637 1.3435 1.3528 0.6718 0.6717 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